# serial: JuKKR_v3.1-2171-g4e8e776c_gnu_20231110121354
10.11.2023 12:13:54:  >>>>>>>>>>>>>>>>>>>>> read_config >>>>>>>>>>>>>>>>>>>>>
 Use default POT_NS_CUTOFF=    1.0000000000000000E-003
 ########################################
 #######  Config Parameter   ############
 ########################################
 ICST     =            2
 INS      =            1
 KVREL    =            1
 NSRA     =            2
 NSPIN    =            1
 IMIX      =            0
MIXFAC   =             0.050
FCM      =             2.000
QBOUND   =              0.100E-01
 SCFSTEPS =            20
 ########################################
  TESTFLAG=         
 ########################################

 ########################################
  RUNFLAGS         
 ########################################
 
 ########################################
10.11.2023 12:13:54:  <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:54:  >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>>
 ------------------------------------------------------
 ------- MODULE: GAUNTHAROMICS           --------------
 ------------------------------------------------------
  min. LMAX VALUE =            2
  max. LMAX VALUE =            4
  creating GAUNTCOEFF in this range
10.11.2023 12:13:54:  <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:54:  >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:54:  >>>>>>>>>>>> preconditioning read_atominfo >>>>>>>>>>>>>>>>>>>>>
 
 -------------------------------------------
 -----      read atominfo               ----
 -------------------------------------------
 NATOM is              13
 NTOTATOM is           13
 LMAXD is               2
 -------------------------------------------
  No.   x        y      z            Z    VATOM?  KILLATOM?  LMAX
 -------------------------------------------
   1  0.00      0.00      0.00      29.0             0         0         2
   2-0.707    -0.707      0.00      29.0             0         0         2
   3-0.707      0.00     0.707      29.0             0         0         2
   4  0.00    -0.707     0.707      29.0             0         0         2
   5-0.707      0.00    -0.707      29.0             0         0         2
   6-0.707     0.707      0.00      29.0             0         0         2
   7  0.00    -0.707    -0.707      29.0             0         0         2
   8  0.00     0.707     0.707      29.0             0         0         2
   9 0.707    -0.707      0.00      29.0             0         0         2
  10 0.707      0.00     0.707      29.0             0         0         2
  11  0.00     0.707    -0.707      29.0             0         0         2
  12 0.707      0.00    -0.707      29.0             0         0         2
  13 0.707     0.707      0.00      29.0             0         0         2
 -------------------------------------------
10.11.2023 12:13:54:  <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:54:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
 [preconditioning_readtmatinfo] Information from the T-matrix file
 [preconditioning_readtmatinfo] NTOTATOMIMP          13
 [preconditioning_readtmatinfo] NSPIN           1
 [preconditioning_readtmatinfo] IELAST          43
 [preconditioning_readtmatinfo] lmsizehost           9
 [preconditioning_readtmatinfo] KGREFSOC           0
10.11.2023 12:13:54:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:54:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:54:  <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:54:  >>>>>>>>>>>>>>>>>>>>> preconditioning_readenergy >>>>>>>>>>>>>>>>>>>>>
 [read_energy] number of energy points           43
 [read_energy] number of spins            1
 [read_energy] number of host atoms           13
 [read_energy] maximum number of host atoms           13
 [read_energy] host lmsizehost           9
 [read_energy] Spin orbit coupling used? (1=yes,0=no)           0
 [read_energy] energies and weights are:
 [read_energy]   energie           weights
 [read_energy]  real   imag      real    imag
 --------------------------------------------
         1        -0.50000000000000         0.02511614065458         -0.00000000000000        -0.03940943377778
         2        -0.50000000000000         0.11142754887456         -0.00000000000000        -0.06305509404444
         3        -0.50000000000000         0.19773895709454         -0.00000000000000        -0.03940943377778
         4        -0.49881589096373         0.22285509774912         -0.00193356177242        -0.00000000000000
         5        -0.49377478716723         0.22285509774912         -0.00448107362054        -0.00000000000000
         6        -0.48476155536242         0.22285509774912         -0.00698489786990        -0.00000000000000
         7        -0.47186971101545         0.22285509774912         -0.00941501295174        -0.00000000000000
         8        -0.45523566138889         0.22285509774912         -0.01174539369037        -0.00000000000000
         9        -0.43503567156850         0.22285509774912         -0.01395129059591        -0.00000000000000
        10        -0.41148384631596         0.22285509774912         -0.01600930812432        -0.00000000000000
        11        -0.38482983251437         0.22285509774912         -0.01789762650802        -0.00000000000000
        12        -0.35535616538029         0.22285509774912         -0.01959622737380        -0.00000000000000
        13        -0.32337527102427         0.22285509774912         -0.02108710433944        -0.00000000000000
        14        -0.28922615367967         0.22285509774912         -0.02235445334228        -0.00000000000000
        15        -0.25327080174342         0.22285509774912         -0.02338483995547        -0.00000000000000
        16        -0.21589035040077         0.22285509774912         -0.02416734170563        -0.00000000000000
        17        -0.17748104138819         0.22285509774912         -0.02469366381174        -0.00000000000000
        18        -0.13845002267001         0.22285509774912         -0.02495822709135        -0.00000000000000
        19        -0.09921103252945         0.22285509774912         -0.02495822709135        -0.00000000000000
        20        -0.06018001381127         0.22285509774912         -0.02469366381174        -0.00000000000000
        21        -0.02177070479869         0.22285509774912         -0.02416734170563        -0.00000000000000
        22         0.01560974654396         0.22285509774912         -0.02338483995547        -0.00000000000000
        23         0.05156509848021         0.22285509774912         -0.02235445334228        -0.00000000000000
        24         0.08571421582481         0.22285509774912         -0.02108710433944        -0.00000000000000
        25         0.11769511018083         0.22285509774912         -0.01959622737380        -0.00000000000000
        26         0.14716877731490         0.22285509774912         -0.01789762650802        -0.00000000000000
        27         0.17382279111650         0.22285509774912         -0.01600930812432        -0.00000000000000
        28         0.19737461636904         0.22285509774912         -0.01395129059591        -0.00000000000000
        29         0.21757460618943         0.22285509774912         -0.01174539369037        -0.00000000000000
        30         0.23420865581599         0.22285509774912         -0.00941501295174        -0.00000000000000
        31         0.24710050016296         0.22285509774912         -0.00698489786990        -0.00000000000000
        32         0.25611373196777         0.22285509774912         -0.00448107362054        -0.00000000000000
        33         0.26115483576427         0.22285509774912         -0.00193356177242        -0.00000000000000
        34         0.28014131135760         0.22285509774912         -0.02792665756293        -0.00000000000000
        35         0.34120421465019         0.22285509774912         -0.04448270793805        -0.00000000000000
        36         0.40093994741268         0.22285509774912         -0.02436181571903        -0.00000000000000
        37         0.41434676080054         0.20693687648133         -0.00000000000000         0.02026770880000
        38         0.41434676080054         0.17510043394574         -0.00000000000000         0.02026770880000
        39         0.41434676080054         0.14326399141015         -0.00000000000000         0.02026770880000
        40         0.41434676080054         0.11142754887456         -0.00000000000000         0.02026770880000
        41         0.41434676080054         0.07959110633897         -0.00000000000000         0.02026770880000
        42         0.41434676080054         0.04775466380338         -0.00000000000000         0.02026770880000
        43         0.41434676080054         0.01591822126779         -0.00000000000000         0.02026770880000
10.11.2023 12:13:54:  <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<<
 Number of lm-components for the ghost matrix:         117
10.11.2023 12:13:54:  **********************************************************
10.11.2023 12:13:54:  preconditioning dyson steps
10.11.2023 12:13:54:  **********************************************************
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 proc =            0  IE =            1  ispin=            1
 proc =            0  IE =            1 ispin=            1 done...
 proc =            0  IE =            2  ispin=            1
 proc =            0  IE =            2 ispin=            1 done...
 proc =            0  IE =            3  ispin=            1
 proc =            0  IE =            3 ispin=            1 done...
 proc =            0  IE =            4  ispin=            1
 proc =            0  IE =            4 ispin=            1 done...
 proc =            0  IE =            5  ispin=            1
 proc =            0  IE =            5 ispin=            1 done...
 proc =            0  IE =            6  ispin=            1
 proc =            0  IE =            6 ispin=            1 done...
 proc =            0  IE =            7  ispin=            1
 proc =            0  IE =            7 ispin=            1 done...
 proc =            0  IE =            8  ispin=            1
 proc =            0  IE =            8 ispin=            1 done...
 proc =            0  IE =            9  ispin=            1
 proc =            0  IE =            9 ispin=            1 done...
 proc =            0  IE =           10  ispin=            1
 proc =            0  IE =           10 ispin=            1 done...
 proc =            0  IE =           11  ispin=            1
 proc =            0  IE =           11 ispin=            1 done...
 proc =            0  IE =           12  ispin=            1
 proc =            0  IE =           12 ispin=            1 done...
 proc =            0  IE =           13  ispin=            1
 proc =            0  IE =           13 ispin=            1 done...
 proc =            0  IE =           14  ispin=            1
 proc =            0  IE =           14 ispin=            1 done...
 proc =            0  IE =           15  ispin=            1
 proc =            0  IE =           15 ispin=            1 done...
 proc =            0  IE =           16  ispin=            1
 proc =            0  IE =           16 ispin=            1 done...
 proc =            0  IE =           17  ispin=            1
 proc =            0  IE =           17 ispin=            1 done...
 proc =            0  IE =           18  ispin=            1
 proc =            0  IE =           18 ispin=            1 done...
 proc =            0  IE =           19  ispin=            1
 proc =            0  IE =           19 ispin=            1 done...
 proc =            0  IE =           20  ispin=            1
 proc =            0  IE =           20 ispin=            1 done...
 proc =            0  IE =           21  ispin=            1
 proc =            0  IE =           21 ispin=            1 done...
 proc =            0  IE =           22  ispin=            1
 proc =            0  IE =           22 ispin=            1 done...
 proc =            0  IE =           23  ispin=            1
 proc =            0  IE =           23 ispin=            1 done...
 proc =            0  IE =           24  ispin=            1
 proc =            0  IE =           24 ispin=            1 done...
 proc =            0  IE =           25  ispin=            1
 proc =            0  IE =           25 ispin=            1 done...
 proc =            0  IE =           26  ispin=            1
 proc =            0  IE =           26 ispin=            1 done...
 proc =            0  IE =           27  ispin=            1
 proc =            0  IE =           27 ispin=            1 done...
 proc =            0  IE =           28  ispin=            1
 proc =            0  IE =           28 ispin=            1 done...
 proc =            0  IE =           29  ispin=            1
 proc =            0  IE =           29 ispin=            1 done...
 proc =            0  IE =           30  ispin=            1
 proc =            0  IE =           30 ispin=            1 done...
 proc =            0  IE =           31  ispin=            1
 proc =            0  IE =           31 ispin=            1 done...
 proc =            0  IE =           32  ispin=            1
 proc =            0  IE =           32 ispin=            1 done...
 proc =            0  IE =           33  ispin=            1
 proc =            0  IE =           33 ispin=            1 done...
 proc =            0  IE =           34  ispin=            1
 proc =            0  IE =           34 ispin=            1 done...
 proc =            0  IE =           35  ispin=            1
 proc =            0  IE =           35 ispin=            1 done...
 proc =            0  IE =           36  ispin=            1
 proc =            0  IE =           36 ispin=            1 done...
 proc =            0  IE =           37  ispin=            1
 proc =            0  IE =           37 ispin=            1 done...
 proc =            0  IE =           38  ispin=            1
 proc =            0  IE =           38 ispin=            1 done...
 proc =            0  IE =           39  ispin=            1
 proc =            0  IE =           39 ispin=            1 done...
 proc =            0  IE =           40  ispin=            1
 proc =            0  IE =           40 ispin=            1 done...
 proc =            0  IE =           41  ispin=            1
 proc =            0  IE =           41 ispin=            1 done...
 proc =            0  IE =           42  ispin=            1
 proc =            0  IE =           42 ispin=            1 done...
 proc =            0  IE =           43  ispin=            1
 proc =            0  IE =           43 ispin=            1 done...
10.11.2023 12:13:55:  **********************************************************
10.11.2023 12:13:55:   starting intercell preparation..
10.11.2023 12:13:55:  **********************************************************
10.11.2023 12:13:55:  call preconditioning_readcmoms
10.11.2023 12:13:55:  call preconditioning_readintercell
 WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1)
10.11.2023 12:13:55:  substracting bulk cmoms
Gaunt coefs for VINTERS :   965
10.11.2023 12:13:55:  substracting bulk cmoms done
10.11.2023 12:13:55:  **********************************************************
10.11.2023 12:13:55:  done preconditioning
10.11.2023 12:13:55:  **********************************************************
10.11.2023 12:13:55:  <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:55:  >>>>>>>>>>>>>>>>>>>>> read_atominfo >>>>>>>>>>>>>>>>>>>>>
 
 -------------------------------------------
 -----      read atominfo               ----
 -------------------------------------------
 NATOM is              13
 NTOTATOM is           13
 LMAXD is               2
 -------------------------------------------
  No.   x        y      z            Z    VATOM?  KILLATOM?  LMAX
 -------------------------------------------
   1  0.00      0.00      0.00      29.0             0         0         2
   2-0.707    -0.707      0.00      29.0             0         0         2
   3-0.707      0.00     0.707      29.0             0         0         2
   4  0.00    -0.707     0.707      29.0             0         0         2
   5-0.707      0.00    -0.707      29.0             0         0         2
   6-0.707     0.707      0.00      29.0             0         0         2
   7  0.00    -0.707    -0.707      29.0             0         0         2
   8  0.00     0.707     0.707      29.0             0         0         2
   9 0.707    -0.707      0.00      29.0             0         0         2
  10 0.707      0.00     0.707      29.0             0         0         2
  11  0.00     0.707    -0.707      29.0             0         0         2
  12 0.707      0.00    -0.707      29.0             0         0         2
  13 0.707     0.707      0.00      29.0             0         0         2
 -------------------------------------------
10.11.2023 12:13:55:  <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:55:  >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:13:55:  <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:55:  >>>>>>>>>>>>>>>>>>>>> read_potential >>>>>>>>>>>>>>>>>>>>>
 -------------------------------------------
 -----  POTENTIAL SUBROUTINE            ----
 -------------------------------------------
 natom is           13
 ins is            1
 -------------------------------------------
 
 -------------------------------------------
 -----  pre read shape functions        ----
 -------------------------------------------
NPAND= 5 NRSHAPED=135 NLMSHAPED=8
 
 -------------------------------------------
 -----      shape functions             ----
 -------------------------------------------
          IATOM      NPAN  NRSHAPE    NMESHPAN(1..NPAN) 
       1       5     135      -1      10      47      24      54
       2       5     135      -1      10      47      24      54
       3       5     135      -1      10      47      24      54
       4       5     135      -1      10      47      24      54
       5       5     135      -1      10      47      24      54
       6       5     135      -1      10      47      24      54
       7       5     135      -1      10      47      24      54
       8       5     135      -1      10      47      24      54
       9       5     135      -1      10      47      24      54
      10       5     135      -1      10      47      24      54
      11       5     135      -1      10      47      24      54
      12       5     135      -1      10      47      24      54
      13       5     135      -1      10      47      24      54
 
 -------------------------------------------
 -----      pre read potential          ----
 -------------------------------------------
INS(guess)=1 NCORESTATED=5 NPOT=13 NRMAXD=484
 -------------------------------------------
 According potential file nspin=1 is used
 -------------------------------------------
 -------------------------------------------
 -----  NRCUT                            ----
 -------------------------------------------
 IATOM     NRCUT
    1    0  349  359  406  430  484
    2    0  349  359  406  430  484
    3    0  349  359  406  430  484
    4    0  349  359  406  430  484
    5    0  349  359  406  430  484
    6    0  349  359  406  430  484
    7    0  349  359  406  430  484
    8    0  349  359  406  430  484
    9    0  349  359  406  430  484
   10    0  349  359  406  430  484
   11    0  349  359  406  430  484
   12    0  349  359  406  430  484
   13    0  349  359  406  430  484
 -------------------------------------------
 -----  Atom stuff                      ----
 -------------------------------------------
 IATOM   RCORE   NRCORE   RMT   RMAX   NRMAX   RMIN_NS   NRMIN_NS
    1   2.388   349   2.388   3.411  484   0.482  285
    2   2.388   349   2.388   3.411  484   0.482  285
    3   2.388   349   2.388   3.411  484   0.482  285
    4   2.388   349   2.388   3.411  484   0.482  285
    5   2.388   349   2.388   3.411  484   0.482  285
    6   2.388   349   2.388   3.411  484   0.482  285
    7   2.388   349   2.388   3.411  484   0.482  285
    8   2.388   349   2.388   3.411  484   0.482  285
    9   2.388   349   2.388   3.411  484   0.482  285
   10   2.388   349   2.388   3.411  484   0.482  285
   11   2.388   349   2.388   3.411  484   0.482  285
   12   2.388   349   2.388   3.411  484   0.482  285
   13   2.388   349   2.388   3.411  484   0.482  285
 
 -------------------------------------------
 -----  Parameters for the radial mesh  ----
 -------------------------------------------
                A                       B           
           1   2.5000000000000001E-002   3.9783833715299055E-004
           2   2.5000000000000001E-002   3.9783833715299055E-004
           3   2.5000000000000001E-002   3.9783833715299055E-004
           4   2.5000000000000001E-002   3.9783833715299055E-004
           5   2.5000000000000001E-002   3.9783833715299055E-004
           6   2.5000000000000001E-002   3.9783833715299055E-004
           7   2.5000000000000001E-002   3.9783833715299055E-004
           8   2.5000000000000001E-002   3.9783833715299055E-004
           9   2.5000000000000001E-002   3.9783833715299055E-004
          10   2.5000000000000001E-002   3.9783833715299055E-004
          11   2.5000000000000001E-002   3.9783833715299055E-004
          12   2.5000000000000001E-002   3.9783833715299055E-004
          13   2.5000000000000001E-002   3.9783833715299055E-004
10.11.2023 12:13:55:  <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:55:  >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>>
 >>> SHAPE : IMAXSH(   165),NGSHD : 52316
10.11.2023 12:13:55:  <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<<
10.11.2023 12:13:55:  ***********************************************************
10.11.2023 12:13:55:  **************  starting selfconsistency ******************
10.11.2023 12:13:55:  ***********************************************************
  Iteration Number            1
10.11.2023 12:13:55:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 [gdyson_read_kgrefsoc] kgrefsoc ==           0
 ****************************************
 GHOST dim is         117
 ****************************************
 GMAT matrix dimension
 GMAT dim is         117
 iatom=           1 matrix index           1           9
 iatom=           2 matrix index          10          18
 iatom=           3 matrix index          19          27
 iatom=           4 matrix index          28          36
 iatom=           5 matrix index          37          45
 iatom=           6 matrix index          46          54
 iatom=           7 matrix index          55          63
 iatom=           8 matrix index          64          72
 iatom=           9 matrix index          73          81
 iatom=          10 matrix index          82          90
 iatom=          11 matrix index          91          99
 iatom=          12 matrix index         100         108
 iatom=          13 matrix index         109         117
 ****************************************
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 #########################################
           Panel division
 #########################################
         panel # |  start n  |     end r   |     panel width 
           0           0   1.0071325454266319E-005
           1          17   1.0071327273237403E-005   1.8189710839172733E-012
           2          34   1.0071330911179571E-005   3.6379421678345465E-012
           3          51   1.0071338187063906E-005   7.2758843356690930E-012
           4          68   1.0071352738832578E-005   1.4551768671338186E-011
           5          85   1.0071381842369920E-005   2.9103537342676372E-011
           6         102   1.0071440049444606E-005   5.8207074685352744E-011
           7         119   1.0071556463593976E-005   1.1641414937070549E-010
           8         136   1.0071789291892718E-005   2.3282829874141098E-010
           9         153   1.0072254948490199E-005   4.6565659748112789E-010
          10         170   1.0073186261685165E-005   9.3131319496564391E-010
          11         187   1.0075048888075092E-005   1.8626263899278997E-009
          12         204   1.0078774140854950E-005   3.7252527798574934E-009
          13         221   1.0086224646414665E-005   7.4505055597149869E-009
          14         238   1.0101125657534097E-005   1.4901011119431668E-008
          15         255   1.0130927679772958E-005   2.9802022238861642E-008
          16         272   1.0190531724250681E-005   5.9604044477723283E-008
          17         289   1.0309739813206126E-005   1.1920808895544487E-007
          18         306   1.0548155991117018E-005   2.3841617791089144E-007
          19         323   1.1024988346938802E-005   4.7683235582178457E-007
          20         340   1.1978653058582368E-005   9.5366471164356575E-007
          21         357   1.3885982481869503E-005   1.9073294232871349E-006
          22         374   1.7700641328443771E-005   3.8146588465742681E-006
          23         391   2.5329959021592304E-005   7.6293176931485328E-006
          24         408   4.0588594407889376E-005   1.5258635386297072E-005
          25         425   7.1105865180483508E-005   3.0517270772594131E-005
          26         442   1.3214040672567180E-004   6.1034541545188290E-005
          27         459   2.5420948981604832E-004   1.2206908309037652E-004
          28         476   4.9834765599680148E-004   2.4413816618075316E-004
          29         493   9.8662398835830758E-004   4.8827633236150610E-004
          30         510   1.9631766530813200E-003   9.7655266472301242E-004
          31         527   3.9162819825273448E-003   1.9531053294460248E-003
          32         544   7.8224926414193954E-003   3.9062106588920505E-003
          33         561   1.5634913959203495E-002   7.8124213177840993E-003
          34         578   3.1259756594771690E-002   1.5624842635568195E-002
          35         595   6.2509441865908094E-002   3.1249685271136404E-002
          36         612  0.12500881240818087        6.2499370542272781E-002
          37         629  0.25000755349272646       0.12499874108454559     
          38         646  0.48176912726314858       0.23176157377042211     
          39         663  0.50000503566181764        1.8235908398669065E-002
          40         680   1.0000000000000000       0.49999496433818236     
          41         697   1.0346947694063338        3.4694769406333759E-002
          42         714   1.0693895388126673        3.4694769406333537E-002
          43         731   1.1040843082190011        3.4694769406333759E-002
          44         748   1.1387790776253346        3.4694769406333537E-002
          45         765   1.1734738470316683        3.4694769406333759E-002
          46         782   1.2081686164380019        3.4694769406333537E-002
          47         799   1.2428633858443356        3.4694769406333759E-002
          48         816   1.2775581552506692        3.4694769406333537E-002
          49         833   1.3122529246570029        3.4694769406333759E-002
          50         850   1.3469476940633367        3.4694769406333759E-002
          51         867   1.3816424634696702        3.4694769406333537E-002
          52         884   1.4163372328760040        3.4694769406333759E-002
          53         901   1.4510320022823375        3.4694769406333537E-002
          54         918   1.4857267716886713        3.4694769406333759E-002
          55         935   1.5204215410950048        3.4694769406333537E-002
          56         952   1.5551163105013386        3.4694769406333759E-002
          57         969   1.5898110799076723        3.4694769406333759E-002
          58         986   1.6245058493140059        3.4694769406333537E-002
          59        1003   1.6592006187203396        3.4694769406333759E-002
          60        1020   1.6938953881266732        3.4694769406333537E-002
          61        1037   1.7285901575330069        3.4694769406333759E-002
          62        1054   1.7632849269393405        3.4694769406333537E-002
          63        1071   1.7979796963456742        3.4694769406333759E-002
          64        1088   1.8326744657520080        3.4694769406333759E-002
          65        1105   1.8673692351583415        3.4694769406333537E-002
          66        1122   1.9020640045646753        3.4694769406333759E-002
          67        1139   1.9367587739710088        3.4694769406333537E-002
          68        1156   1.9714535433773426        3.4694769406333759E-002
          69        1173   2.0061483127836763        3.4694769406333759E-002
          70        1190   2.0408430821900096        3.4694769406333315E-002
          71        1207   2.0755378515963434        3.4694769406333759E-002
          72        1224   2.1102326210026772        3.4694769406333759E-002
          73        1241   2.1449273904090109        3.4694769406333759E-002
          74        1258   2.1796221598153447        3.4694769406333759E-002
          75        1275   2.2143169292216780        3.4694769406333315E-002
          76        1292   2.2490116986280118        3.4694769406333759E-002
          77        1309   2.2837064680343455        3.4694769406333759E-002
          78        1326   2.3184012374406793        3.4694769406333759E-002
          79        1343   2.3530960068470126        3.4694769406333315E-002
          80        1360   2.3877907762533463        3.4694769406333759E-002
          81        1377   2.4119098750033801        2.4119098750033707E-002
          82        1394   2.7850336311904416       0.37312375618706151     
          83        1411   2.9539742496701096       0.16894061847966801     
          84        1428   3.4109556564535590       0.45698140678344945     
 #########################################
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.5747528863944     
 Born           1   2.2132655582560643E-002
 Born           2   3.3836331783407672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9136430124972810     
 Born           1   2.7633891843168876E-002
 Born           2   5.6792425818756382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9430582072170530     
 Born           1   2.6802257957649813E-002
 Born           2   5.3186056464147867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9428104241952679     
 Born           1   2.6802257957669849E-002
 Born           2   5.3186056464555486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8816964618064054     
 Born           1   2.6802257957672462E-002
 Born           2   5.3186056466128087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9430265035080234     
 Born           1   2.7633891843177463E-002
 Born           2   5.6792425820604581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8858369467195768     
 Born           1   2.6802257957666262E-002
 Born           2   5.3186056472178688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8855891636979658     
 Born           1   2.6802257957669367E-002
 Born           2   5.3186056469699300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8858369277014733     
 Born           1   2.7633891843167797E-002
 Born           2   5.6792425822491486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9430582072171405     
 Born           1   2.6802257957678436E-002
 Born           2   5.3186056459744901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8816964618063121     
 Born           1   2.6802257957662227E-002
 Born           2   5.3186056470605246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9428104241954016     
 Born           1   2.6802257957654844E-002
 Born           2   5.3186056465036330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9430265035080794     
 Born           1   2.7633891843158991E-002
 Born           2   5.6792425848562882E-005
 call CALCTMAT
 call gdyson
 Read Gmat bulk header
 NSPINBULK ==           1
 kgrefsoc ==           0
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.3626488165860     
 Born           1   2.2132655582560643E-002
 Born           2   3.3836331783407672E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3226060340293735     
 Born           1   2.7633891843168876E-002
 Born           2   5.6792425818756382E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9430582072170530     
 Born           1   2.6802257957649813E-002
 Born           2   5.3186056464147867E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9428104241952679     
 Born           1   2.6802257957669849E-002
 Born           2   5.3186056464555486E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8816964618064054     
 Born           1   2.6802257957672462E-002
 Born           2   5.3186056466128087E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9430265035080234     
 Born           1   2.7633891843177463E-002
 Born           2   5.6792425820604581E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8858369467195768     
 Born           1   2.6802257957666262E-002
 Born           2   5.3186056472178688E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8855891636979658     
 Born           1   2.6802257957669367E-002
 Born           2   5.3186056469699300E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8858369277014733     
 Born           1   2.7633891843167797E-002
 Born           2   5.6792425822491486E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9430582072171405     
 Born           1   2.6802257957678436E-002
 Born           2   5.3186056459744901E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8816964618063121     
 Born           1   2.6802257957662227E-002
 Born           2   5.3186056470605246E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9428104241954016     
 Born           1   2.6802257957654844E-002
 Born           2   5.3186056465036330E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9430265035080794     
 Born           1   2.7633891843158991E-002
 Born           2   5.6792425848562882E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.224252961821151     
 Born           1   2.1951425521671727E-002
 Born           2   3.3496979880225536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8320293561452798     
 Born           1   2.7401187934430957E-002
 Born           2   5.6216207957369835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9360461380435900     
 Born           1   2.6578062798161120E-002
 Born           2   5.2647853210047223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9357988084140771     
 Born           1   2.6578062798141455E-002
 Born           2   5.2647853226241774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8676827035822585     
 Born           1   2.6578062798124916E-002
 Born           2   5.2647853248983999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9360145361082659     
 Born           1   2.7401187934420129E-002
 Born           2   5.6216207964600231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8718133634331178     
 Born           1   2.6578062798131099E-002
 Born           2   5.2647853241682507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8715660338041280     
 Born           1   2.6578062798120704E-002
 Born           2   5.2647853241351629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8718133444822245     
 Born           1   2.7401187934408804E-002
 Born           2   5.6216207956785627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9360461380436775     
 Born           1   2.6578062798151083E-002
 Born           2   5.2647853222262813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8676827035821644     
 Born           1   2.6578062798131977E-002
 Born           2   5.2647853243792209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9357988084142090     
 Born           1   2.6578062798156613E-002
 Born           2   5.2647853217770957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9360145361083214     
 Born           1   2.7401187934433129E-002
 Born           2   5.6216207935224240E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.3077733233342     
 Born           1   2.1951425521671727E-002
 Born           2   3.3496979880225536E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2370988206830305     
 Born           1   2.7401187934430957E-002
 Born           2   5.6216207957369835E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9360461380435900     
 Born           1   2.6578062798161120E-002
 Born           2   5.2647853210047223E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9357988084140771     
 Born           1   2.6578062798141455E-002
 Born           2   5.2647853226241774E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8676827035822585     
 Born           1   2.6578062798124916E-002
 Born           2   5.2647853248983999E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9360145361082659     
 Born           1   2.7401187934420129E-002
 Born           2   5.6216207964600231E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8718133634331178     
 Born           1   2.6578062798131099E-002
 Born           2   5.2647853241682507E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8715660338041280     
 Born           1   2.6578062798120704E-002
 Born           2   5.2647853241351629E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8718133444822245     
 Born           1   2.7401187934408804E-002
 Born           2   5.6216207956785627E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9360461380436775     
 Born           1   2.6578062798151083E-002
 Born           2   5.2647853222262813E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8676827035821644     
 Born           1   2.6578062798131977E-002
 Born           2   5.2647853243792209E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9357988084142090     
 Born           1   2.6578062798156613E-002
 Born           2   5.2647853217770957E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9360145361083214     
 Born           1   2.7401187934433129E-002
 Born           2   5.6216207935224240E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.772352512298738     
 Born           1   2.1578154715233056E-002
 Born           2   3.2812452374257930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6634133247709606     
 Born           1   2.6919625776130034E-002
 Born           2   5.5037192163333309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9220059923218660     
 Born           1   2.6114443927206462E-002
 Born           2   5.1548453581113690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9217595803304359     
 Born           1   2.6114443927199440E-002
 Born           2   5.1548453573935777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8396232361914304     
 Born           1   2.6114443927225610E-002
 Born           2   5.1548453565287300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9219745912021797     
 Born           1   2.6919625776130406E-002
 Born           2   5.5037192159255943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8437341902201210     
 Born           1   2.6114443927214855E-002
 Born           2   5.1548453570682384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8434877782304184     
 Born           1   2.6114443927204203E-002
 Born           2   5.1548453568294355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8437341714059574     
 Born           1   2.6919625776137279E-002
 Born           2   5.5037192151047720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9220059923219535     
 Born           1   2.6114443927203228E-002
 Born           2   5.1548453572495685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8396232361913381     
 Born           1   2.6114443927208863E-002
 Born           2   5.1548453569112900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9217595803305674     
 Born           1   2.6114443927209120E-002
 Born           2   5.1548453580621164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9219745912022361     
 Born           1   2.6919625776141001E-002
 Born           2   5.5037192158716119E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.6957327714260     
 Born           1   2.1578154715233056E-002
 Born           2   3.2812452374257930E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0605549579072129     
 Born           1   2.6919625776130034E-002
 Born           2   5.5037192163333309E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9220059923218660     
 Born           1   2.6114443927206462E-002
 Born           2   5.1548453581113690E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9217595803304359     
 Born           1   2.6114443927199440E-002
 Born           2   5.1548453573935777E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8396232361914304     
 Born           1   2.6114443927225610E-002
 Born           2   5.1548453565287300E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9219745912021797     
 Born           1   2.6919625776130406E-002
 Born           2   5.5037192159255943E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8437341902201210     
 Born           1   2.6114443927214855E-002
 Born           2   5.1548453570682384E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8434877782304184     
 Born           1   2.6114443927204203E-002
 Born           2   5.1548453568294355E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8437341714059574     
 Born           1   2.6919625776137279E-002
 Born           2   5.5037192151047720E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9220059923219535     
 Born           1   2.6114443927203228E-002
 Born           2   5.1548453572495685E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8396232361913381     
 Born           1   2.6114443927208863E-002
 Born           2   5.1548453569112900E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9217595803305674     
 Born           1   2.6114443927209120E-002
 Born           2   5.1548453580621164E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9219745912022361     
 Born           1   2.6919625776141001E-002
 Born           2   5.5037192158716119E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.582873803253992     
 Born           1   2.1441830251023510E-002
 Born           2   3.2569938341261550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6060300874996161     
 Born           1   2.6744664135762042E-002
 Born           2   5.4622231412586664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9150501668367026     
 Born           1   2.5945831875929682E-002
 Born           2   5.1161175852346201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9148040942581144     
 Born           1   2.5945831875903925E-002
 Born           2   5.1161175867577791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8257216991647907     
 Born           1   2.5945831875927746E-002
 Born           2   5.1161175852920842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9150189340907318     
 Born           1   2.6744664135751047E-002
 Born           2   5.4622231416966204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8298230469257843     
 Born           1   2.5945831875935091E-002
 Born           2   5.1161175848160666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8295769743494876     
 Born           1   2.5945831875917636E-002
 Born           2   5.1161175851541608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8298230281880796     
 Born           1   2.6744664135751970E-002
 Born           2   5.4622231419254887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9150501668367892     
 Born           1   2.5945831875911297E-002
 Born           2   5.1161175869305135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8257216991646974     
 Born           1   2.5945831875943758E-002
 Born           2   5.1161175841553944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9148040942582392     
 Born           1   2.5945831875918118E-002
 Born           2   5.1161175857994799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9150189340907873     
 Born           1   2.6744664135752199E-002
 Born           2   5.4622231425396492E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.8611623973250     
 Born           1   2.1441830251023510E-002
 Born           2   3.2569938341261550E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0001894478517279     
 Born           1   2.6744664135762042E-002
 Born           2   5.4622231412586664E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9150501668367026     
 Born           1   2.5945831875929682E-002
 Born           2   5.1161175852346201E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9148040942581144     
 Born           1   2.5945831875903925E-002
 Born           2   5.1161175867577791E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8257216991647907     
 Born           1   2.5945831875927746E-002
 Born           2   5.1161175852920842E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9150189340907318     
 Born           1   2.6744664135751047E-002
 Born           2   5.4622231416966204E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8298230469257843     
 Born           1   2.5945831875935091E-002
 Born           2   5.1161175848160666E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8295769743494876     
 Born           1   2.5945831875917636E-002
 Born           2   5.1161175851541608E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8298230281880796     
 Born           1   2.6744664135751970E-002
 Born           2   5.4622231419254887E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9150501668367892     
 Born           1   2.5945831875911297E-002
 Born           2   5.1161175869305135E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8257216991646974     
 Born           1   2.5945831875943758E-002
 Born           2   5.1161175841553944E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9148040942582392     
 Born           1   2.5945831875918118E-002
 Born           2   5.1161175857994799E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9150189340907873     
 Born           1   2.6744664135752199E-002
 Born           2   5.4622231425396492E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.9150501668367266     
 Born           1   2.1451645351079119E-002
 Born           2   3.2616899536124849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6229292762559826     
 Born           1   2.6762978439272021E-002
 Born           2   5.4723211731166350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9064890613511163     
 Born           1   2.5962559921208338E-002
 Born           2   5.1253126167043764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9062430448991785     
 Born           1   2.5962559921183303E-002
 Born           2   5.1253126194347322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8086112524535798     
 Born           1   2.5962559921209809E-002
 Born           2   5.1253126192625284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9064582377386392     
 Born           1   2.6762978439270682E-002
 Born           2   5.4723211731207455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8127013011018906     
 Born           1   2.5962559921198159E-002
 Born           2   5.1253126185394401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8124552846522093     
 Born           1   2.5962559921199415E-002
 Born           2   5.1253126190812572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8127012824776907     
 Born           1   2.6762978439252297E-002
 Born           2   5.4723211744193059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9064890613512002     
 Born           1   2.5962559921183397E-002
 Born           2   5.1253126193773366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8086112524534856     
 Born           1   2.5962559921199151E-002
 Born           2   5.1253126173735975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9062430448993024     
 Born           1   2.5962559921205559E-002
 Born           2   5.1253126165368346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9064582377386912     
 Born           1   2.6762978439238031E-002
 Born           2   5.4723211738353194E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.0875503768214     
 Born           1   2.1451645351079119E-002
 Born           2   3.2616899536124849E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0164853023472720     
 Born           1   2.6762978439272021E-002
 Born           2   5.4723211731166350E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9064890613511163     
 Born           1   2.5962559921208338E-002
 Born           2   5.1253126167043764E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9062430448991785     
 Born           1   2.5962559921183303E-002
 Born           2   5.1253126194347322E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8086112524535798     
 Born           1   2.5962559921209809E-002
 Born           2   5.1253126192625284E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9064582377386392     
 Born           1   2.6762978439270682E-002
 Born           2   5.4723211731207455E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8127013011018906     
 Born           1   2.5962559921198159E-002
 Born           2   5.1253126185394401E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8124552846522093     
 Born           1   2.5962559921199415E-002
 Born           2   5.1253126190812572E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8127012824776907     
 Born           1   2.6762978439252297E-002
 Born           2   5.4723211744193059E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9064890613512002     
 Born           1   2.5962559921183397E-002
 Born           2   5.1253126193773366E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8086112524534856     
 Born           1   2.5962559921199151E-002
 Born           2   5.1253126173735975E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9062430448993024     
 Born           1   2.5962559921205559E-002
 Born           2   5.1253126165368346E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9064582377386912     
 Born           1   2.6762978439238031E-002
 Born           2   5.4723211738353194E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.5914105135117715     
 Born           1   2.1470448633278249E-002
 Born           2   3.2703346028704383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6538107054612654     
 Born           1   2.6797390534179576E-002
 Born           2   5.4908331438735300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8912683970468840     
 Born           1   2.5994066976715840E-002
 Born           2   5.1421758948218576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8910224836148042     
 Born           1   2.5994066976718709E-002
 Born           2   5.1421758927610522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7781908435285176     
 Born           1   2.5994066976728222E-002
 Born           2   5.1421758922298304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8912382991916958     
 Born           1   2.6797390534176985E-002
 Born           2   5.4908331428651745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7822608010704011     
 Born           1   2.5994066976712429E-002
 Born           2   5.1421758940472412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7820148876405160     
 Born           1   2.5994066976718085E-002
 Born           2   5.1421758935542030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7822607826475201     
 Born           1   2.6797390534179170E-002
 Born           2   5.4908331423146526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8912683970469688     
 Born           1   2.5994066976722983E-002
 Born           2   5.1421758928885781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7781908435284333     
 Born           1   2.5994066976705435E-002
 Born           2   5.1421758940006443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8910224836149343     
 Born           1   2.5994066976719996E-002
 Born           2   5.1421758938271834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8912382991917447     
 Born           1   2.6797390534181037E-002
 Born           2   5.4908331432019216E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.1715807898952     
 Born           1   2.1470448633278249E-002
 Born           2   3.2703346028704383E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0462827921412297     
 Born           1   2.6797390534179576E-002
 Born           2   5.4908331438735300E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8912683970468840     
 Born           1   2.5994066976715840E-002
 Born           2   5.1421758948218576E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8910224836148042     
 Born           1   2.5994066976718709E-002
 Born           2   5.1421758927610522E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7781908435285176     
 Born           1   2.5994066976728222E-002
 Born           2   5.1421758922298304E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8912382991916958     
 Born           1   2.6797390534176985E-002
 Born           2   5.4908331428651745E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7822608010704011     
 Born           1   2.5994066976712429E-002
 Born           2   5.1421758940472412E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7820148876405160     
 Born           1   2.5994066976718085E-002
 Born           2   5.1421758935542030E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7822607826475201     
 Born           1   2.6797390534179170E-002
 Born           2   5.4908331423146526E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8912683970469688     
 Born           1   2.5994066976722983E-002
 Born           2   5.1421758928885781E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7781908435284333     
 Born           1   2.5994066976705435E-002
 Born           2   5.1421758940006443E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8910224836149343     
 Born           1   2.5994066976719996E-002
 Born           2   5.1421758938271834E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8912382991917447     
 Born           1   2.6797390534181037E-002
 Born           2   5.4908331432019216E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.3169796066816106     
 Born           1   2.1500207820173187E-002
 Born           2   3.2832676157331609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6995109198603746     
 Born           1   2.6850420375089355E-002
 Born           2   5.5183588259916619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8696896623719925     
 Born           1   2.6042783802206756E-002
 Born           2   5.1672650159646765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8694439020067080     
 Born           1   2.6042783802183736E-002
 Born           2   5.1672650170874112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7350630415736852     
 Born           1   2.6042783802177616E-002
 Born           2   5.1672650167647181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8696605898906729     
 Born           1   2.6850420375082909E-002
 Born           2   5.5183588266355723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7391045098785192     
 Born           1   2.6042783802173734E-002
 Born           2   5.1672650159646995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7388587495153276     
 Born           1   2.6042783802174369E-002
 Born           2   5.1672650169081939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7391044917400427     
 Born           1   2.6850420375093106E-002
 Born           2   5.5183588250949074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8696896623720769     
 Born           1   2.6042783802189700E-002
 Born           2   5.1672650169656790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7350630415735937     
 Born           1   2.6042783802176128E-002
 Born           2   5.1672650169578145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8694439020068323     
 Born           1   2.6042783802198568E-002
 Born           2   5.1672650166668302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8696605898907230     
 Born           1   2.6850420375112840E-002
 Born           2   5.5183588242332011E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.2367203034269     
 Born           1   2.1500207820173187E-002
 Born           2   3.2832676157331609E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0904195165222061     
 Born           1   2.6850420375089355E-002
 Born           2   5.5183588259916619E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8696896623719925     
 Born           1   2.6042783802206756E-002
 Born           2   5.1672650159646765E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8694439020067080     
 Born           1   2.6042783802183736E-002
 Born           2   5.1672650170874112E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7350630415736852     
 Born           1   2.6042783802177616E-002
 Born           2   5.1672650167647181E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8696605898906729     
 Born           1   2.6850420375082909E-002
 Born           2   5.5183588266355723E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7391045098785192     
 Born           1   2.6042783802173734E-002
 Born           2   5.1672650159646995E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7388587495153276     
 Born           1   2.6042783802174369E-002
 Born           2   5.1672650169081939E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7391044917400427     
 Born           1   2.6850420375093106E-002
 Born           2   5.5183588250949074E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8696896623720769     
 Born           1   2.6042783802189700E-002
 Born           2   5.1672650169656790E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7350630415735937     
 Born           1   2.6042783802176128E-002
 Born           2   5.1672650169578145E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8694439020068323     
 Born           1   2.6042783802198568E-002
 Born           2   5.1672650166668302E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8696605898907230     
 Born           1   2.6850420375112840E-002
 Born           2   5.5183588242332011E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.0017433855596565     
 Born           1   2.1543762673230687E-002
 Born           2   3.3009820296351070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7612495571837679     
 Born           1   2.6925709187391157E-002
 Born           2   5.5557698783834972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8421795434826906     
 Born           1   2.6112221956060916E-002
 Born           2   5.2013901841805137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8419339899957974     
 Born           1   2.6112221956076383E-002
 Born           2   5.2013901842415387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6800806408752287     
 Born           1   2.6112221956059167E-002
 Born           2   5.2013901851066819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8421517722621816     
 Born           1   2.6925709187387022E-002
 Born           2   5.5557698787666908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6840857798803865     
 Born           1   2.6112221956041487E-002
 Born           2   5.2013901856690549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6838402263954428     
 Born           1   2.6112221956062928E-002
 Born           2   5.2013901844457896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6840857621027645     
 Born           1   2.6925709187405559E-002
 Born           2   5.5557698786114283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8421795434827724     
 Born           1   2.6112221956080057E-002
 Born           2   5.2013901841819869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6800806408751381     
 Born           1   2.6112221956058210E-002
 Born           2   5.2013901846088251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8419339899959213     
 Born           1   2.6112221956067130E-002
 Born           2   5.2013901832752436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8421517722622340     
 Born           1   2.6925709187403626E-002
 Born           2   5.5557698798316118E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.4580029347007     
 Born           1   2.1543762673230687E-002
 Born           2   3.3009820296351070E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1501139278337726     
 Born           1   2.6925709187391157E-002
 Born           2   5.5557698783834972E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8421795434826906     
 Born           1   2.6112221956060916E-002
 Born           2   5.2013901841805137E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8419339899957974     
 Born           1   2.6112221956076383E-002
 Born           2   5.2013901842415387E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6800806408752287     
 Born           1   2.6112221956059167E-002
 Born           2   5.2013901851066819E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8421517722621816     
 Born           1   2.6925709187387022E-002
 Born           2   5.5557698787666908E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6840857798803865     
 Born           1   2.6112221956041487E-002
 Born           2   5.2013901856690549E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6838402263954428     
 Born           1   2.6112221956062928E-002
 Born           2   5.2013901844457896E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6840857621027645     
 Born           1   2.6925709187405559E-002
 Born           2   5.5557698786114283E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8421795434827724     
 Born           1   2.6112221956080057E-002
 Born           2   5.2013901841819869E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6800806408751381     
 Born           1   2.6112221956058210E-002
 Born           2   5.2013901846088251E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8419339899959213     
 Born           1   2.6112221956067130E-002
 Born           2   5.2013901832752436E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8421517722622340     
 Born           1   2.6925709187403626E-002
 Born           2   5.5557698798316118E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.475299637534322     
 Born           1   2.1604828635218142E-002
 Born           2   3.3241302702804841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8406512827324963     
 Born           1   2.7028034444133296E-002
 Born           2   5.6042240756043333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8092724194934866     
 Born           1   2.6206986537779010E-002
 Born           2   5.2456270224366802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8090271304206191     
 Born           1   2.6206986537741794E-002
 Born           2   5.2456270249768758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6143116742993762     
 Born           1   2.6206986537782435E-002
 Born           2   5.2456270237801409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8092461961693158     
 Born           1   2.7028034444140370E-002
 Born           2   5.6042240756514568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6182733437858161     
 Born           1   2.6206986537765677E-002
 Born           2   5.2456270238661459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6180280547147037     
 Born           1   2.6206986537767207E-002
 Born           2   5.2456270232203721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6182733264373272     
 Born           1   2.7028034444176102E-002
 Born           2   5.6042240747428811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8092724194935710     
 Born           1   2.6206986537749315E-002
 Born           2   5.2456270252175294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6143116742992891     
 Born           1   2.6206986537763297E-002
 Born           2   5.2456270240993646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8090271304207359     
 Born           1   2.6206986537790914E-002
 Born           2   5.2456270212845569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8092461961693691     
 Born           1   2.7028034444143881E-002
 Born           2   5.6042240747267238E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1063.0560967542469     
 Born           1   2.1604828635218142E-002
 Born           2   3.3241302702804841E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2269832919674553     
 Born           1   2.7028034444133296E-002
 Born           2   5.6042240756043333E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8092724194934866     
 Born           1   2.6206986537779010E-002
 Born           2   5.2456270224366802E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8090271304206191     
 Born           1   2.6206986537741794E-002
 Born           2   5.2456270249768758E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6143116742993762     
 Born           1   2.6206986537782435E-002
 Born           2   5.2456270237801409E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8092461961693158     
 Born           1   2.7028034444140370E-002
 Born           2   5.6042240756514568E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6182733437858161     
 Born           1   2.6206986537765677E-002
 Born           2   5.2456270238661459E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6180280547147037     
 Born           1   2.6206986537767207E-002
 Born           2   5.2456270232203721E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6182733264373272     
 Born           1   2.7028034444176102E-002
 Born           2   5.6042240747428811E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8092724194935710     
 Born           1   2.6206986537749315E-002
 Born           2   5.2456270252175294E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6143116742992891     
 Born           1   2.6206986537763297E-002
 Born           2   5.2456270240993646E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8090271304207359     
 Born           1   2.6206986537790914E-002
 Born           2   5.2456270212845569E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8092461961693691     
 Born           1   2.7028034444143881E-002
 Born           2   5.6042240747267238E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.674939421460422     
 Born           1   2.1687993364682728E-002
 Born           2   3.3535297478818769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9397568126984384     
 Born           1   2.7163317267901825E-002
 Born           2   5.6651789832254840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715900886495755     
 Born           1   2.6332781434150635E-002
 Born           2   5.3013288929739816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7713451245951997     
 Born           1   2.6332781434170473E-002
 Born           2   5.3013288938781906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5389988924599658     
 Born           1   2.6332781434158469E-002
 Born           2   5.3013288944426554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715656263835364     
 Born           1   2.7163317267897457E-002
 Born           2   5.6651789829462796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5429107676896621     
 Born           1   2.6332781434141774E-002
 Born           2   5.3013288948808357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5426658036367797     
 Born           1   2.6332781434155243E-002
 Born           2   5.3013288943033354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5429107508291962     
 Born           1   2.7163317267935493E-002
 Born           2   5.6651789805377908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715900886496576     
 Born           1   2.6332781434172517E-002
 Born           2   5.3013288942096407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5389988924598796     
 Born           1   2.6332781434134693E-002
 Born           2   5.3013288948126258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7713451245953196     
 Born           1   2.6332781434154295E-002
 Born           2   5.3013288929688438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715656263835862     
 Born           1   2.7163317267901055E-002
 Born           2   5.6651789823163249E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.2907966057212     
 Born           1   2.1687993364682728E-002
 Born           2   3.3535297478818769E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3230488987232727     
 Born           1   2.7163317267901825E-002
 Born           2   5.6651789832254840E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7715900886495755     
 Born           1   2.6332781434150635E-002
 Born           2   5.3013288929739816E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7713451245951997     
 Born           1   2.6332781434170473E-002
 Born           2   5.3013288938781906E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5389988924599658     
 Born           1   2.6332781434158469E-002
 Born           2   5.3013288944426554E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7715656263835364     
 Born           1   2.7163317267897457E-002
 Born           2   5.6651789829462796E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5429107676896621     
 Born           1   2.6332781434141774E-002
 Born           2   5.3013288948808357E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5426658036367797     
 Born           1   2.6332781434155243E-002
 Born           2   5.3013288943033354E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5429107508291962     
 Born           1   2.7163317267935493E-002
 Born           2   5.6651789805377908E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7715900886496576     
 Born           1   2.6332781434172517E-002
 Born           2   5.3013288942096407E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5389988924598796     
 Born           1   2.6332781434134693E-002
 Born           2   5.3013288948126258E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7713451245953196     
 Born           1   2.6332781434154295E-002
 Born           2   5.3013288929688438E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7715656263835862     
 Born           1   2.7163317267901055E-002
 Born           2   5.6651789823163249E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.572598510446483     
 Born           1   2.1798701704420612E-002
 Born           2   3.3901678926525567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0610111160423088     
 Born           1   2.7338618665066285E-002
 Born           2   5.7404058182147937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7298153503320597     
 Born           1   2.6496403345462487E-002
 Born           2   5.3701392311955369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7295707739831645     
 Born           1   2.6496403345455249E-002
 Born           2   5.3701392290072760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4555069633653144     
 Born           1   2.6496403345458427E-002
 Born           2   5.3701392309653201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7297928260166100     
 Born           1   2.7338618665070789E-002
 Born           2   5.7404058187484434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4593636161774768     
 Born           1   2.6496403345444883E-002
 Born           2   5.3701392319231328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4591190398297345     
 Born           1   2.6496403345447242E-002
 Born           2   5.3701392315109177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4593635998537700     
 Born           1   2.7338618665056030E-002
 Born           2   5.7404058192001769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7298153503321405     
 Born           1   2.6496403345462074E-002
 Born           2   5.3701392289798003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4555069633652247     
 Born           1   2.6496403345445785E-002
 Born           2   5.3701392318430536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7295707739832773     
 Born           1   2.6496403345464339E-002
 Born           2   5.3701392307182562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7297928260166606     
 Born           1   2.7338618665053702E-002
 Born           2   5.7404058189449198E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.4532422754373     
 Born           1   2.1798701704420612E-002
 Born           2   3.3901678926525567E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4407155733094825     
 Born           1   2.7338618665066285E-002
 Born           2   5.7404058182147937E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7298153503320597     
 Born           1   2.6496403345462487E-002
 Born           2   5.3701392311955369E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7295707739831645     
 Born           1   2.6496403345455249E-002
 Born           2   5.3701392290072760E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4555069633653144     
 Born           1   2.6496403345458427E-002
 Born           2   5.3701392309653201E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7297928260166100     
 Born           1   2.7338618665070789E-002
 Born           2   5.7404058187484434E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4593636161774768     
 Born           1   2.6496403345444883E-002
 Born           2   5.3701392319231328E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4591190398297345     
 Born           1   2.6496403345447242E-002
 Born           2   5.3701392315109177E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4593635998537700     
 Born           1   2.7338618665056030E-002
 Born           2   5.7404058192001769E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7298153503321405     
 Born           1   2.6496403345462074E-002
 Born           2   5.3701392289798003E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4555069633652247     
 Born           1   2.6496403345445785E-002
 Born           2   5.3701392318430536E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7295707739832773     
 Born           1   2.6496403345464339E-002
 Born           2   5.3701392307182562E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7297928260166606     
 Born           1   2.7338618665053702E-002
 Born           2   5.7404058189449198E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.166463033369666     
 Born           1   2.1943216011663158E-002
 Born           2   3.4352044994687737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2071972598342473     
 Born           1   2.7562108994337829E-002
 Born           2   5.8320000094003145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7091738926686113     
 Born           1   2.6705709516890466E-002
 Born           2   5.4540006847249272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844129067902589     
 Born           1   2.6705709516926315E-002
 Born           2   5.4540006829625410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4222847883481968     
 Born           1   2.6705709516910831E-002
 Born           2   5.4540006836326647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7131109051619138     
 Born           1   2.7562108994337593E-002
 Born           2   5.8320000095937890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3690495066991302     
 Born           1   2.6705709516921076E-002
 Born           2   5.4540006826994498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4222847883462206     
 Born           1   2.6705709516921243E-002
 Born           2   5.4540006821455194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3690494909504665     
 Born           1   2.7562108994319223E-002
 Born           2   5.8320000093535582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7091738926686411     
 Born           1   2.6705709516938510E-002
 Born           2   5.4540006828004988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4222847883481471     
 Born           1   2.6705709516893886E-002
 Born           2   5.4540006849332722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6844129067903681     
 Born           1   2.6705709516883863E-002
 Born           2   5.4540006849096217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7131109051618472     
 Born           1   2.7562108994323709E-002
 Born           2   5.8320000082380213E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.8566753990349     
 Born           1   2.1943216011663158E-002
 Born           2   3.4352044994687737E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5826926048880097     
 Born           1   2.7562108994337829E-002
 Born           2   5.8320000094003145E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7091738926686113     
 Born           1   2.6705709516890466E-002
 Born           2   5.4540006847249272E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6844129067902589     
 Born           1   2.6705709516926315E-002
 Born           2   5.4540006829625410E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4222847883481968     
 Born           1   2.6705709516910831E-002
 Born           2   5.4540006836326647E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7131109051619138     
 Born           1   2.7562108994337593E-002
 Born           2   5.8320000095937890E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3690495066991302     
 Born           1   2.6705709516921076E-002
 Born           2   5.4540006826994498E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4222847883462206     
 Born           1   2.6705709516921243E-002
 Born           2   5.4540006821455194E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3690494909504665     
 Born           1   2.7562108994319223E-002
 Born           2   5.8320000093535582E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7091738926686411     
 Born           1   2.6705709516938510E-002
 Born           2   5.4540006828004988E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4222847883481471     
 Born           1   2.6705709516893886E-002
 Born           2   5.4540006849332722E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6844129067903681     
 Born           1   2.6705709516883863E-002
 Born           2   5.4540006849096217E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7131109051618472     
 Born           1   2.7562108994323709E-002
 Born           2   5.8320000082380213E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.483511656999301     
 Born           1   2.2128527688389396E-002
 Born           2   3.4899670909881686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3812553739089388     
 Born           1   2.7842981409299535E-002
 Born           2   5.9423813843780762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7232439991899211     
 Born           1   2.6969530963725726E-002
 Born           2   5.5551545107941157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6365588008063687     
 Born           1   2.6969530963719023E-002
 Born           2   5.5551545096245157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4504909997150026     
 Born           1   2.6969530963742050E-002
 Born           2   5.5551545075066399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7272470111721208     
 Born           1   2.7842981409301415E-002
 Born           2   5.9423813840838786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2733429552944253     
 Born           1   2.6969530963724106E-002
 Born           2   5.5551545087253617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4504909997130069     
 Born           1   2.6969530963735652E-002
 Born           2   5.5551545075782379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2733429401487877     
 Born           1   2.7842981409315782E-002
 Born           2   5.9423813848691093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7232439991899549     
 Born           1   2.6969530963725341E-002
 Born           2   5.5551545106237151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4504909997149538     
 Born           1   2.6969530963726254E-002
 Born           2   5.5551545083001248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6365588008064762     
 Born           1   2.6969530963734927E-002
 Born           2   5.5551545111438922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7272470111720546     
 Born           1   2.7842981409309620E-002
 Born           2   5.9423813833868870E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.8253018147558     
 Born           1   2.2128527688389396E-002
 Born           2   3.4899670909881686E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7517936639778693     
 Born           1   2.7842981409299535E-002
 Born           2   5.9423813843780762E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7232439991899211     
 Born           1   2.6969530963725726E-002
 Born           2   5.5551545107941157E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6365588008063687     
 Born           1   2.6969530963719023E-002
 Born           2   5.5551545096245157E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4504909997150026     
 Born           1   2.6969530963742050E-002
 Born           2   5.5551545075066399E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7272470111721208     
 Born           1   2.7842981409301415E-002
 Born           2   5.9423813840838786E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2733429552944253     
 Born           1   2.6969530963724106E-002
 Born           2   5.5551545087253617E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4504909997130069     
 Born           1   2.6969530963735652E-002
 Born           2   5.5551545075782379E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2733429401487877     
 Born           1   2.7842981409315782E-002
 Born           2   5.9423813848691093E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7232439991899549     
 Born           1   2.6969530963725341E-002
 Born           2   5.5551545106237151E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4504909997149538     
 Born           1   2.6969530963726254E-002
 Born           2   5.5551545083001248E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6365588008064762     
 Born           1   2.6969530963734927E-002
 Born           2   5.5551545111438922E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7272470111720546     
 Born           1   2.7842981409309620E-002
 Born           2   5.9423813833868870E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.585938352851787     
 Born           1   2.2362177491378536E-002
 Born           2   3.5559317435077061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5858759257327932     
 Born           1   2.8191257578480691E-002
 Born           2   6.0742712926826863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7421455726119826     
 Born           1   2.7297481402531451E-002
 Born           2   5.6761183699895865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5866074261677823     
 Born           1   2.7297481402528665E-002
 Born           2   5.6761183688209690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4883733841867244     
 Born           1   2.7297481402531749E-002
 Born           2   5.6761183703022250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7462278236760596     
 Born           1   2.8191257578493951E-002
 Born           2   6.0742712915136324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1734418601977676     
 Born           1   2.7297481402527666E-002
 Born           2   5.6761183702753897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4883733841847135     
 Born           1   2.7297481402526899E-002
 Born           2   5.6761183696638075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1734418456736178     
 Born           1   2.8191257578500373E-002
 Born           2   6.0742712905260699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7421455726120110     
 Born           1   2.7297481402540753E-002
 Born           2   5.6761183691757078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4883733841866702     
 Born           1   2.7297481402539611E-002
 Born           2   5.6761183689336258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5866074261678844     
 Born           1   2.7297481402512033E-002
 Born           2   5.6761183715781060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7462278236759889     
 Born           1   2.8191257578498354E-002
 Born           2   6.0742712922666332E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.68034291999777     
 Born           1   2.2362177491378536E-002
 Born           2   3.5559317435077061E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9505025194680394     
 Born           1   2.8191257578480691E-002
 Born           2   6.0742712926826863E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7421455726119826     
 Born           1   2.7297481402531451E-002
 Born           2   5.6761183699895865E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5866074261677823     
 Born           1   2.7297481402528665E-002
 Born           2   5.6761183688209690E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4883733841867244     
 Born           1   2.7297481402531749E-002
 Born           2   5.6761183703022250E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7462278236760596     
 Born           1   2.8191257578493951E-002
 Born           2   6.0742712915136324E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1734418601977676     
 Born           1   2.7297481402527666E-002
 Born           2   5.6761183702753897E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4883733841847135     
 Born           1   2.7297481402526899E-002
 Born           2   5.6761183696638075E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1734418456736178     
 Born           1   2.8191257578500373E-002
 Born           2   6.0742712905260699E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7421455726120110     
 Born           1   2.7297481402540753E-002
 Born           2   5.6761183691757078E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4883733841866702     
 Born           1   2.7297481402539611E-002
 Born           2   5.6761183689336258E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5866074261678844     
 Born           1   2.7297481402512033E-002
 Born           2   5.6761183715781060E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7462278236759889     
 Born           1   2.8191257578498354E-002
 Born           2   6.0742712922666332E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.578578856911424     
 Born           1   2.2651912788265168E-002
 Born           2   3.6346761342927959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8226765367317732     
 Born           1   2.8617397687821945E-002
 Born           2   6.2306243534772680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7667544063388902     
 Born           1   2.7699577236369212E-002
 Born           2   5.8196218297101393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5349741660273439     
 Born           1   2.7699577236350442E-002
 Born           2   5.8196218299844743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5376853588654864     
 Born           1   2.7699577236360490E-002
 Born           2   5.8196218294820774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7709309664462229     
 Born           1   2.8617397687806377E-002
 Born           2   6.2306243539757150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0701769381752593     
 Born           1   2.7699577236353343E-002
 Born           2   5.8196218303561321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5376853588634471     
 Born           1   2.7699577236360687E-002
 Born           2   5.8196218302195266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0701769242829249     
 Born           1   2.8617397687806023E-002
 Born           2   6.2306243523674326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7667544063389253     
 Born           1   2.7699577236357509E-002
 Born           2   5.8196218299735469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5376853588654411     
 Born           1   2.7699577236344714E-002
 Born           2   5.8196218303931027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5349741660274381     
 Born           1   2.7699577236370797E-002
 Born           2   5.8196218294852094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7709309664461488     
 Born           1   2.8617397687805225E-002
 Born           2   6.2306243521612715E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.72162844370246     
 Born           1   2.2651912788265168E-002
 Born           2   3.6346761342927959E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1801117449581700     
 Born           1   2.8617397687821945E-002
 Born           2   6.2306243534772680E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7667544063388902     
 Born           1   2.7699577236369212E-002
 Born           2   5.8196218297101393E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5349741660273439     
 Born           1   2.7699577236350442E-002
 Born           2   5.8196218299844743E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5376853588654864     
 Born           1   2.7699577236360490E-002
 Born           2   5.8196218294820774E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7709309664462229     
 Born           1   2.8617397687806377E-002
 Born           2   6.2306243539757150E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0701769381752593     
 Born           1   2.7699577236353343E-002
 Born           2   5.8196218303561321E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5376853588634471     
 Born           1   2.7699577236360687E-002
 Born           2   5.8196218302195266E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0701769242829249     
 Born           1   2.8617397687806023E-002
 Born           2   6.2306243523674326E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7667544063389253     
 Born           1   2.7699577236357509E-002
 Born           2   5.8196218299735469E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5376853588654411     
 Born           1   2.7699577236344714E-002
 Born           2   5.8196218303931027E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5349741660274381     
 Born           1   2.7699577236370797E-002
 Born           2   5.8196218294852094E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7709309664461488     
 Born           1   2.8617397687805225E-002
 Born           2   6.2306243521612715E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.611286692834550     
 Born           1   2.3005064695856219E-002
 Born           2   3.7277827863542078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0906699588138622     
 Born           1   2.9131570528984026E-002
 Born           2   6.4144773378321725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7978867655856088     
 Born           1   2.8185530033623011E-002
 Born           2   5.9884648395484092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4817573633017385     
 Born           1   2.8185530033623018E-002
 Born           2   5.9884648388899847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6000613003341346     
 Born           1   2.8185530033644098E-002
 Born           2   5.9884648383134270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8021745509463307     
 Born           1   2.9131570528978832E-002
 Born           2   6.4144773379206204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9637448085843872     
 Born           1   2.8185530033621623E-002
 Born           2   5.9884648377921372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6000613003320598     
 Born           1   2.8185530033624430E-002
 Born           2   5.9884648379881684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9637447953281830     
 Born           1   2.9131570528965815E-002
 Born           2   6.4144773394443676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7978867655856487     
 Born           1   2.8185530033633104E-002
 Born           2   5.9884648385459260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6000613003340858     
 Born           1   2.8185530033626675E-002
 Born           2   5.9884648377889876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4817573633018299     
 Born           1   2.8185530033625270E-002
 Born           2   5.9884648402294636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8021745509462548     
 Born           1   2.9131570528965357E-002
 Born           2   6.4144773391770128E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.20215978797216     
 Born           1   2.3005064695856219E-002
 Born           2   3.7277827863542078E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4391432061095291     
 Born           1   2.9131570528984026E-002
 Born           2   6.4144773378321725E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7978867655856088     
 Born           1   2.8185530033623011E-002
 Born           2   5.9884648395484092E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4817573633017385     
 Born           1   2.8185530033623018E-002
 Born           2   5.9884648388899847E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6000613003341346     
 Born           1   2.8185530033644098E-002
 Born           2   5.9884648383134270E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8021745509463307     
 Born           1   2.9131570528978832E-002
 Born           2   6.4144773379206204E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9637448085843872     
 Born           1   2.8185530033621623E-002
 Born           2   5.9884648377921372E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6000613003320598     
 Born           1   2.8185530033624430E-002
 Born           2   5.9884648379881684E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9637447953281830     
 Born           1   2.9131570528965815E-002
 Born           2   6.4144773394443676E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7978867655856487     
 Born           1   2.8185530033633104E-002
 Born           2   5.9884648385459260E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6000613003340858     
 Born           1   2.8185530033626675E-002
 Born           2   5.9884648377889876E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4817573633018299     
 Born           1   2.8185530033625270E-002
 Born           2   5.9884648402294636E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8021745509462548     
 Born           1   2.9131570528965357E-002
 Born           2   6.4144773391770128E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.862658049519592     
 Born           1   2.3427463881775495E-002
 Born           2   3.8366574966369788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3836844286787890     
 Born           1   2.9742358768103227E-002
 Born           2   6.6286549681210822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8361784415744249     
 Born           1   2.8763495679618979E-002
 Born           2   6.1852433396794164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4616924330461032     
 Born           1   2.8763495679614431E-002
 Born           2   6.1852433382876898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6767744532068427     
 Born           1   2.8763495679613591E-002
 Born           2   6.1852433386743949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8405960306901541     
 Born           1   2.9742358768102880E-002
 Born           2   6.6286549677139304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9201547416856588     
 Born           1   2.8763495679610240E-002
 Born           2   6.1852433386264366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6767744532047244     
 Born           1   2.8763495679603002E-002
 Born           2   6.1852433392508435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9202173271844796     
 Born           1   2.9742358768104864E-002
 Born           2   6.6286549665740192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8361784415744671     
 Born           1   2.8763495679624725E-002
 Born           2   6.1852433381044596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6767744532067876     
 Born           1   2.8763495679599054E-002
 Born           2   6.1852433395393172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4616924330458074     
 Born           1   2.8763495679609827E-002
 Born           2   6.1852433398324868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8405960306900768     
 Born           1   2.9742358768143212E-002
 Born           2   6.6286549656199877E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.29217467314913     
 Born           1   2.3427463881775495E-002
 Born           2   3.8366574966369788E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7207235281985422     
 Born           1   2.9742358768103227E-002
 Born           2   6.6286549681210822E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8361784415744249     
 Born           1   2.8763495679618979E-002
 Born           2   6.1852433396794164E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4616924330461032     
 Born           1   2.8763495679614431E-002
 Born           2   6.1852433382876898E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6767744532068427     
 Born           1   2.8763495679613591E-002
 Born           2   6.1852433386743949E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8405960306901541     
 Born           1   2.9742358768102880E-002
 Born           2   6.6286549677139304E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9201547416856588     
 Born           1   2.8763495679610240E-002
 Born           2   6.1852433386264366E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6767744532047244     
 Born           1   2.8763495679603002E-002
 Born           2   6.1852433392508435E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9202173271844796     
 Born           1   2.9742358768104864E-002
 Born           2   6.6286549665740192E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8361784415744671     
 Born           1   2.8763495679624725E-002
 Born           2   6.1852433381044596E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6767744532067876     
 Born           1   2.8763495679599054E-002
 Born           2   6.1852433395393172E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4616924330458074     
 Born           1   2.8763495679609827E-002
 Born           2   6.1852433398324868E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8405960306900768     
 Born           1   2.9742358768143212E-002
 Born           2   6.6286549656199877E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.485350699702504     
 Born           1   2.3921636722031927E-002
 Born           2   3.9622110565067343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6866718478891531     
 Born           1   3.0454574709679993E-002
 Born           2   6.8752422049992009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8818877937535863     
 Born           1   2.9437969188091967E-002
 Born           2   6.4118584607899564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5014382146306127     
 Born           1   2.9437969188118623E-002
 Born           2   6.4118584597588286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7683426641987872     
 Born           1   2.9437969188107829E-002
 Born           2   6.4118584624526387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8864548930965581     
 Born           1   3.0454574709690586E-002
 Born           2   6.8752422040745838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9995477531378132     
 Born           1   2.9437969188097986E-002
 Born           2   6.4118584630595073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7683426641966262     
 Born           1   2.9437969188101626E-002
 Born           2   6.4118584623455981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9996126880881278     
 Born           1   3.0454574709707544E-002
 Born           2   6.8752422034007888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8818877937536338     
 Born           1   2.9437969188125201E-002
 Born           2   6.4118584600438288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7683426641987339     
 Born           1   2.9437969188096484E-002
 Born           2   6.4118584622938735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5014382146303058     
 Born           1   2.9437969188085011E-002
 Born           2   6.4118584618161212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8864548930964760     
 Born           1   3.0454574709691328E-002
 Born           2   6.8752422044576894E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   944.02856320073545     
 Born           1   2.3921636722031927E-002
 Born           2   3.9622110565067343E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0088879733083731     
 Born           1   3.0454574709679993E-002
 Born           2   6.8752422049992009E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8818877937535863     
 Born           1   2.9437969188091967E-002
 Born           2   6.4118584607899564E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5014382146306127     
 Born           1   2.9437969188118623E-002
 Born           2   6.4118584597588286E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7683426641987872     
 Born           1   2.9437969188107829E-002
 Born           2   6.4118584624526387E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8864548930965581     
 Born           1   3.0454574709690586E-002
 Born           2   6.8752422040745838E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9995477531378132     
 Born           1   2.9437969188097986E-002
 Born           2   6.4118584630595073E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7683426641966262     
 Born           1   2.9437969188101626E-002
 Born           2   6.4118584623455981E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9996126880881278     
 Born           1   3.0454574709707544E-002
 Born           2   6.8752422034007888E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8818877937536338     
 Born           1   2.9437969188125201E-002
 Born           2   6.4118584600438288E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7683426641987339     
 Born           1   2.9437969188096484E-002
 Born           2   6.4118584622938735E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5014382146303058     
 Born           1   2.9437969188085011E-002
 Born           2   6.4118584618161212E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8864548930964760     
 Born           1   3.0454574709691328E-002
 Born           2   6.8752422044576894E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.165441907024363     
 Born           1   2.4483967974940790E-002
 Born           2   4.1043372674824675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9719960947449167     
 Born           1   3.1265780954934826E-002
 Born           2   7.1547029747977855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9345910256559393     
 Born           1   3.0206437820793831E-002
 Born           2   6.6686985315101040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5472625243162859     
 Born           1   3.0206437820772578E-002
 Born           2   6.6686985319449246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8739183585477655     
 Born           1   3.0206437820768834E-002
 Born           2   6.6686985318509175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9393273600537517     
 Born           1   3.1265780954941071E-002
 Born           2   7.1547029750328677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0910847959478511     
 Born           1   3.0206437820771242E-002
 Born           2   6.6686985313520964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8739183585455503     
 Born           1   3.0206437820766624E-002
 Born           2   6.6686985316711581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0911523852985061     
 Born           1   3.1265780954939960E-002
 Born           2   7.1547029736852383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9345910256559877     
 Born           1   3.0206437820778195E-002
 Born           2   6.6686985318127807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8739183585477130     
 Born           1   3.0206437820792662E-002
 Born           2   6.6686985309105849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5472625243159706     
 Born           1   3.0206437820794130E-002
 Born           2   6.6686985320245511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9393273600536682     
 Born           1   3.1265780954937657E-002
 Born           2   7.1547029724121884E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.24551939016794     
 Born           1   2.4483967974940790E-002
 Born           2   4.1043372674824675E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2749858697222383     
 Born           1   3.1265780954934826E-002
 Born           2   7.1547029747977855E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9345910256559393     
 Born           1   3.0206437820793831E-002
 Born           2   6.6686985315101040E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5472625243162859     
 Born           1   3.0206437820772578E-002
 Born           2   6.6686985319449246E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8739183585477655     
 Born           1   3.0206437820768834E-002
 Born           2   6.6686985318509175E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9393273600537517     
 Born           1   3.1265780954941071E-002
 Born           2   7.1547029750328677E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0910847959478511     
 Born           1   3.0206437820771242E-002
 Born           2   6.6686985313520964E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8739183585455503     
 Born           1   3.0206437820766624E-002
 Born           2   6.6686985316711581E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0911523852985061     
 Born           1   3.1265780954939960E-002
 Born           2   7.1547029736852383E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9345910256559877     
 Born           1   3.0206437820778195E-002
 Born           2   6.6686985318127807E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8739183585477130     
 Born           1   3.0206437820792662E-002
 Born           2   6.6686985309105849E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5472625243159706     
 Born           1   3.0206437820794130E-002
 Born           2   6.6686985320245511E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9393273600536682     
 Born           1   3.1265780954937657E-002
 Born           2   7.1547029724121884E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.725987112064360     
 Born           1   2.5100584890856304E-002
 Born           2   4.2611241493461000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1992131116709555     
 Born           1   3.2161165666011841E-002
 Born           2   7.4645236504821289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9927462387590369     
 Born           1   3.1054460829678724E-002
 Born           2   6.9533821533438500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5978274578641174     
 Born           1   3.1054460829676618E-002
 Born           2   6.9533821503776734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9904157755067802     
 Born           1   3.1054460829682547E-002
 Born           2   6.9533821509076233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9976695695463804     
 Born           1   3.2161165666014020E-002
 Born           2   7.4645236505099211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1920916330424243     
 Born           1   3.1054460829667532E-002
 Born           2   6.9533821512345685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9904157755045055     
 Born           1   3.1054460829670092E-002
 Born           2   6.9533821507595917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1921621550149712     
 Born           1   3.2161165666010363E-002
 Born           2   7.4645236504143419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9927462387590884     
 Born           1   3.1054460829682939E-002
 Born           2   6.9533821502927790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9904157755067287     
 Born           1   3.1054460829682020E-002
 Born           2   6.9533821510819833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5978274578637870     
 Born           1   3.1054460829687162E-002
 Born           2   6.9533821529258819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9976695695462920     
 Born           1   3.2161165666001745E-002
 Born           2   7.4645236519587838E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.48651955907417     
 Born           1   2.5100584890856304E-002
 Born           2   4.2611241493461000E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4778019960777558     
 Born           1   3.2161165666011841E-002
 Born           2   7.4645236504821289E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9927462387590369     
 Born           1   3.1054460829678724E-002
 Born           2   6.9533821533438500E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5978274578641174     
 Born           1   3.1054460829676618E-002
 Born           2   6.9533821503776734E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9904157755067802     
 Born           1   3.1054460829682547E-002
 Born           2   6.9533821509076233E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9976695695463804     
 Born           1   3.2161165666014020E-002
 Born           2   7.4645236505099211E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1920916330424243     
 Born           1   3.1054460829667532E-002
 Born           2   6.9533821512345685E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9904157755045055     
 Born           1   3.1054460829670092E-002
 Born           2   6.9533821507595917E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1921621550149712     
 Born           1   3.2161165666010363E-002
 Born           2   7.4645236504143419E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9927462387590884     
 Born           1   3.1054460829682939E-002
 Born           2   6.9533821502927790E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9904157755067287     
 Born           1   3.1054460829682020E-002
 Born           2   6.9533821510819833E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5978274578637870     
 Born           1   3.1054460829687162E-002
 Born           2   6.9533821529258819E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9976695695462920     
 Born           1   3.2161165666001745E-002
 Born           2   7.4645236519587838E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   39.185705047197843     
 Born           1   2.5742137680521946E-002
 Born           2   4.4278008033947001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8750648566027994     
 Born           1   3.3106879546231774E-002
 Born           2   7.7973544527668270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0531476678958152     
 Born           1   3.1949287312935955E-002
 Born           2   7.2590395121662326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6503504205701214     
 Born           1   3.1949287312908213E-002
 Born           2   7.2590395136254928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1114182643612898     
 Born           1   3.1949287312923708E-002
 Born           2   7.2590395119039668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0582706362438876     
 Born           1   3.3106879546231288E-002
 Born           2   7.7973544526785567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2970069024903168     
 Born           1   3.1949287312917171E-002
 Born           2   7.2590395116829874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1114182643589627     
 Born           1   3.1949287312921321E-002
 Born           2   7.2590395123607018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2970805620955277     
 Born           1   3.3106879546250058E-002
 Born           2   7.7973544518977278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0531476678958649     
 Born           1   3.1949287312912918E-002
 Born           2   7.2590395139812060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1114182643612329     
 Born           1   3.1949287312914264E-002
 Born           2   7.2590395125476982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6503504205697737     
 Born           1   3.1949287312930043E-002
 Born           2   7.2590395125086222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0582706362437939     
 Born           1   3.3106879546243133E-002
 Born           2   7.7973544517760099E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.91411523646934     
 Born           1   2.5742137680521946E-002
 Born           2   4.4278008033947001E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8750648566027994     
 Born           1   3.3106879546231774E-002
 Born           2   7.7973544527668270E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0531476678958152     
 Born           1   3.1949287312935955E-002
 Born           2   7.2590395121662326E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6503504205701214     
 Born           1   3.1949287312908213E-002
 Born           2   7.2590395136254928E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1114182643612898     
 Born           1   3.1949287312923708E-002
 Born           2   7.2590395119039668E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0582706362438876     
 Born           1   3.3106879546231288E-002
 Born           2   7.7973544526785567E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2970069024903168     
 Born           1   3.1949287312917171E-002
 Born           2   7.2590395116829874E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1114182643589627     
 Born           1   3.1949287312921321E-002
 Born           2   7.2590395123607018E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2970805620955277     
 Born           1   3.3106879546250058E-002
 Born           2   7.7973544518977278E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0531476678958649     
 Born           1   3.1949287312912918E-002
 Born           2   7.2590395139812060E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1114182643612329     
 Born           1   3.1949287312914264E-002
 Born           2   7.2590395125476982E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6503504205697737     
 Born           1   3.1949287312930043E-002
 Born           2   7.2590395125086222E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0582706362437939     
 Born           1   3.3106879546243133E-002
 Born           2   7.7973544517760099E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   46.286969530827285     
 Born           1   2.6358775088449537E-002
 Born           2   4.5956205997021949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7249059433069078     
 Born           1   3.4043231796444577E-002
 Born           2   8.1389338557971510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1104079655536561     
 Born           1   3.2833366768529673E-002
 Born           2   7.5723988457865316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7001543384234372     
 Born           1   3.2833366768510432E-002
 Born           2   7.5723988444953186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2261415765537436     
 Born           1   3.2833366768529416E-002
 Born           2   7.5723988442187264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1157336592871734     
 Born           1   3.4043231796438971E-002
 Born           2   8.1389338559688357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3964834060314901     
 Born           1   3.2833366768511112E-002
 Born           2   7.5723988441941638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2261415765513526     
 Born           1   3.2833366768518814E-002
 Born           2   7.5723988440006446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3965602691116086     
 Born           1   3.4043231796439886E-002
 Born           2   8.1389338560942264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1104079655537067     
 Born           1   3.2833366768518002E-002
 Born           2   7.5723988443799188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2261415765536920     
 Born           1   3.2833366768517565E-002
 Born           2   7.5723988446078439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7001543384230753     
 Born           1   3.2833366768529153E-002
 Born           2   7.5723988455913074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1157336592870832     
 Born           1   3.4043231796449240E-002
 Born           2   8.1389338555390837E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.26771246359419     
 Born           1   2.6358775088449537E-002
 Born           2   4.5956205997021949E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7249059433069078     
 Born           1   3.4043231796444577E-002
 Born           2   8.1389338557971510E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1104079655536561     
 Born           1   3.2833366768529673E-002
 Born           2   7.5723988457865316E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7001543384234372     
 Born           1   3.2833366768510432E-002
 Born           2   7.5723988444953186E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2261415765537436     
 Born           1   3.2833366768529416E-002
 Born           2   7.5723988442187264E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1157336592871734     
 Born           1   3.4043231796438971E-002
 Born           2   8.1389338559688357E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3964834060314901     
 Born           1   3.2833366768511112E-002
 Born           2   7.5723988441941638E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2261415765513526     
 Born           1   3.2833366768518814E-002
 Born           2   7.5723988440006446E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3965602691116086     
 Born           1   3.4043231796439886E-002
 Born           2   8.1389338560942264E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1104079655537067     
 Born           1   3.2833366768518002E-002
 Born           2   7.5723988443799188E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2261415765536920     
 Born           1   3.2833366768517565E-002
 Born           2   7.5723988446078439E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7001543384230753     
 Born           1   3.2833366768529153E-002
 Born           2   7.5723988455913074E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1157336592870832     
 Born           1   3.4043231796449240E-002
 Born           2   8.1389338555390837E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   53.520271272333552     
 Born           1   2.6878629966127134E-002
 Born           2   4.7512684335979542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5952734986960699     
 Born           1   3.4881560842719012E-002
 Born           2   8.4667204164819797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1568120910168664     
 Born           1   3.3621429116776444E-002
 Born           2   7.8725374602752168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7405403448727892     
 Born           1   3.3621429116765494E-002
 Born           2   7.8725374576828853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3191408776806188     
 Born           1   3.3621429116780656E-002
 Born           2   7.8725374576436453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1623288450791738     
 Born           1   3.4881560842723050E-002
 Born           2   8.4667204163393773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4771339481727148     
 Born           1   3.3621429116772648E-002
 Born           2   7.8725374564470683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3191408776781683     
 Born           1   3.3621429116784000E-002
 Born           2   7.8725374569459219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4772138630650593     
 Born           1   3.4881560842712662E-002
 Born           2   8.4667204156870887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1568120910169184     
 Born           1   3.3621429116778102E-002
 Born           2   7.8725374580944837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3191408776805602     
 Born           1   3.3621429116773273E-002
 Born           2   7.8725374580497278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7405403448724059     
 Born           1   3.3621429116775473E-002
 Born           2   7.8725374595532452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1623288450790876     
 Born           1   3.4881560842733174E-002
 Born           2   8.4667204154383104E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   874.95962169277891     
 Born           1   2.6878629966127134E-002
 Born           2   4.7512684335979542E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5952734986960699     
 Born           1   3.4881560842719012E-002
 Born           2   8.4667204164819797E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1568120910168664     
 Born           1   3.3621429116776444E-002
 Born           2   7.8725374602752168E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7405403448727892     
 Born           1   3.3621429116765494E-002
 Born           2   7.8725374576828853E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3191408776806188     
 Born           1   3.3621429116780656E-002
 Born           2   7.8725374576436453E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1623288450791738     
 Born           1   3.4881560842723050E-002
 Born           2   8.4667204163393773E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4771339481727148     
 Born           1   3.3621429116772648E-002
 Born           2   7.8725374564470683E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3191408776781683     
 Born           1   3.3621429116784000E-002
 Born           2   7.8725374569459219E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4772138630650593     
 Born           1   3.4881560842712662E-002
 Born           2   8.4667204156870887E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1568120910169184     
 Born           1   3.3621429116778102E-002
 Born           2   7.8725374580944837E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3191408776805602     
 Born           1   3.3621429116773273E-002
 Born           2   7.8725374580497278E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7405403448724059     
 Born           1   3.3621429116775473E-002
 Born           2   7.8725374595532452E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1623288450790876     
 Born           1   3.4881560842733174E-002
 Born           2   8.4667204154383104E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   60.089850105462560     
 Born           1   2.7215142724309534E-002
 Born           2   4.8778230501963206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.407661301344858     
 Born           1   3.5511271663722380E-002
 Born           2   8.7509586450400305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1830922064029794     
 Born           1   3.4207366071001416E-002
 Born           2   8.1318970210239578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7634600344669877     
 Born           1   3.4207366070990820E-002
 Born           2   8.1318970202772122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3718613915198681     
 Born           1   3.4207366071002214E-002
 Born           2   8.1318970209192564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1887692551948121     
 Born           1   3.5511271663719660E-002
 Born           2   8.7509586439078090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5228751210014035     
 Born           1   3.4207366070995830E-002
 Born           2   8.1318970205750777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3718613915173865     
 Born           1   3.4207366070994186E-002
 Born           2   8.1318970203451008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5229576513956342     
 Born           1   3.5511271663737409E-002
 Born           2   8.7509586434973788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1830922064030216     
 Born           1   3.4207366071002457E-002
 Born           2   8.1318970192796228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3718613915198015     
 Born           1   3.4207366070990647E-002
 Born           2   8.1318970204307094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7634600344665801     
 Born           1   3.4207366071000361E-002
 Born           2   8.1318970212796804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1887692551947264     
 Born           1   3.5511271663728694E-002
 Born           2   8.7509586433056025E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.41080351884159     
 Born           1   2.7215142724309534E-002
 Born           2   4.8778230501963206E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.407661301344858     
 Born           1   3.5511271663722380E-002
 Born           2   8.7509586450400305E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1830922064029794     
 Born           1   3.4207366071001416E-002
 Born           2   8.1318970210239578E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7634600344669877     
 Born           1   3.4207366070990820E-002
 Born           2   8.1318970202772122E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3718613915198681     
 Born           1   3.4207366071002214E-002
 Born           2   8.1318970209192564E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1887692551948121     
 Born           1   3.5511271663719660E-002
 Born           2   8.7509586439078090E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5228751210014035     
 Born           1   3.4207366070995830E-002
 Born           2   8.1318970205750777E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3718613915173865     
 Born           1   3.4207366070994186E-002
 Born           2   8.1318970203451008E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5229576513956342     
 Born           1   3.5511271663737409E-002
 Born           2   8.7509586434973788E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1830922064030216     
 Born           1   3.4207366071002457E-002
 Born           2   8.1318970192796228E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3718613915198015     
 Born           1   3.4207366070990647E-002
 Born           2   8.1318970204307094E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7634600344665801     
 Born           1   3.4207366071000361E-002
 Born           2   8.1318970212796804E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1887692551947264     
 Born           1   3.5511271663728694E-002
 Born           2   8.7509586433056025E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   64.997206795461210     
 Born           1   2.7287488563564621E-002
 Born           2   4.9582438690983843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.066104917280084     
 Born           1   3.5823024660080707E-002
 Born           2   8.9600127640041300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1805755104505500     
 Born           1   3.4486621751217542E-002
 Born           2   8.3212540333457477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7613799309456728     
 Born           1   3.4486621751198397E-002
 Born           2   8.3212540343538294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3669376657046879     
 Born           1   3.4486621751207626E-002
 Born           2   8.3212540343848267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1863622382008181     
 Born           1   3.5823024660075947E-002
 Born           2   8.9600127637621104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5186535687174478     
 Born           1   3.4486621751187156E-002
 Born           2   8.3212540342819305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3669376657021903     
 Born           1   3.4486621751188370E-002
 Born           2   8.3212540351402324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5187379784770494     
 Born           1   3.5823024660072769E-002
 Born           2   8.9600127641423712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1805755104505820     
 Born           1   3.4486621751210485E-002
 Born           2   8.3212540333775921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3669376657046195     
 Born           1   3.4486621751205232E-002
 Born           2   8.3212540345274278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7613799309452438     
 Born           1   3.4486621751212677E-002
 Born           2   8.3212540337456394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1863622382007395     
 Born           1   3.5823024660075982E-002
 Born           2   8.9600127643297498E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   821.64645645332689     
 Born           1   2.7287488563564621E-002
 Born           2   4.9582438690983843E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.066104917280084     
 Born           1   3.5823024660080707E-002
 Born           2   8.9600127640041300E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1805755104505500     
 Born           1   3.4486621751217542E-002
 Born           2   8.3212540333457477E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7613799309456728     
 Born           1   3.4486621751198397E-002
 Born           2   8.3212540343538294E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3669376657046879     
 Born           1   3.4486621751207626E-002
 Born           2   8.3212540343848267E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1863622382008181     
 Born           1   3.5823024660075947E-002
 Born           2   8.9600127637621104E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5186535687174478     
 Born           1   3.4486621751187156E-002
 Born           2   8.3212540342819305E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3669376657021903     
 Born           1   3.4486621751188370E-002
 Born           2   8.3212540351402324E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5187379784770494     
 Born           1   3.5823024660072769E-002
 Born           2   8.9600127641423712E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1805755104505820     
 Born           1   3.4486621751210485E-002
 Born           2   8.3212540333775921E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3669376657046195     
 Born           1   3.4486621751205232E-002
 Born           2   8.3212540345274278E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7613799309452438     
 Born           1   3.4486621751212677E-002
 Born           2   8.3212540337456394E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1863622382007395     
 Born           1   3.5823024660075982E-002
 Born           2   8.9600127643297498E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   67.288297137312284     
 Born           1   2.7050605823370190E-002
 Born           2   4.9810161578488876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.486661515978895     
 Born           1   3.5745671935619838E-002
 Born           2   9.0698625951322545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1443817227013078     
 Born           1   3.4391701393529615E-002
 Born           2   8.4185293936421584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7300578709203616     
 Born           1   3.4391701393504108E-002
 Born           2   8.4185293939947287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2945947097832109     
 Born           1   3.4391701393515252E-002
 Born           2   8.4185293944350991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1502130835329418     
 Born           1   3.5745671935621233E-002
 Born           2   9.0698625942645431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4559943514122757     
 Born           1   3.4391701393496572E-002
 Born           2   8.4185293950344651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2945947097807249     
 Born           1   3.4391701393495983E-002
 Born           2   8.4185293942615319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4560796804846978     
 Born           1   3.5745671935610797E-002
 Born           2   9.0698625959568716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1443817227013295     
 Born           1   3.4391701393512351E-002
 Born           2   8.4185293941458828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2945947097831407     
 Born           1   3.4391701393515654E-002
 Born           2   8.4185293929744484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7300578709199117     
 Born           1   3.4391701393525757E-002
 Born           2   8.4185293937811260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1502130835328765     
 Born           1   3.5745671935618784E-002
 Born           2   9.0698625949973974E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   785.95221396445550     
 Born           1   2.7050605823370190E-002
 Born           2   4.9810161578488876E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.486661515978895     
 Born           1   3.5745671935619838E-002
 Born           2   9.0698625951322545E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1443817227013078     
 Born           1   3.4391701393529615E-002
 Born           2   8.4185293936421584E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7300578709203616     
 Born           1   3.4391701393504108E-002
 Born           2   8.4185293939947287E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2945947097832109     
 Born           1   3.4391701393515252E-002
 Born           2   8.4185293944350991E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1502130835329418     
 Born           1   3.5745671935621233E-002
 Born           2   9.0698625942645431E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4559943514122757     
 Born           1   3.4391701393496572E-002
 Born           2   8.4185293950344651E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2945947097807249     
 Born           1   3.4391701393495983E-002
 Born           2   8.4185293942615319E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4560796804846978     
 Born           1   3.5745671935610797E-002
 Born           2   9.0698625959568716E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1443817227013295     
 Born           1   3.4391701393512351E-002
 Born           2   8.4185293941458828E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2945947097831407     
 Born           1   3.4391701393515654E-002
 Born           2   8.4185293929744484E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7300578709199117     
 Born           1   3.4391701393525757E-002
 Born           2   8.4185293937811260E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1502130835328765     
 Born           1   3.5745671935618784E-002
 Born           2   9.0698625949973974E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   66.393943429715137     
 Born           1   2.6519685893199380E-002
 Born           2   4.9453089133694887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.632516963684299     
 Born           1   3.5280106119596123E-002
 Born           2   9.0737973596287461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0761305505228549     
 Born           1   3.3924556567373629E-002
 Born           2   8.4177465705731659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6708947043925408     
 Born           1   3.3924556567366926E-002
 Born           2   8.4177465706290430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1580690248624181     
 Born           1   3.3924556567369868E-002
 Born           2   8.4177465712355741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0819385842121299     
 Born           1   3.5280106119591807E-002
 Born           2   9.0737973595175721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3377001773720778     
 Born           1   3.3924556567370416E-002
 Born           2   8.4177465711401901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1580690248599641     
 Born           1   3.3924556567372553E-002
 Born           2   8.4177465716140542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3377854095069184     
 Born           1   3.5280106119601203E-002
 Born           2   9.0737973589615552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0761305505228602     
 Born           1   3.3924556567377862E-002
 Born           2   8.4177465710564693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1580690248623409     
 Born           1   3.3924556567366135E-002
 Born           2   8.4177465701366431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6708947043920741     
 Born           1   3.3924556567371998E-002
 Born           2   8.4177465707042161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0819385842120779     
 Born           1   3.5280106119590100E-002
 Born           2   9.0737973598508992E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   746.17019861910160     
 Born           1   2.6519685893199380E-002
 Born           2   4.9453089133694887E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.632516963684299     
 Born           1   3.5280106119596123E-002
 Born           2   9.0737973596287461E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0761305505228549     
 Born           1   3.3924556567373629E-002
 Born           2   8.4177465705731659E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6708947043925408     
 Born           1   3.3924556567366926E-002
 Born           2   8.4177465706290430E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1580690248624181     
 Born           1   3.3924556567369868E-002
 Born           2   8.4177465712355741E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0819385842121299     
 Born           1   3.5280106119591807E-002
 Born           2   9.0737973595175721E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3377001773720778     
 Born           1   3.3924556567370416E-002
 Born           2   8.4177465711401901E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1580690248599641     
 Born           1   3.3924556567372553E-002
 Born           2   8.4177465716140542E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3377854095069184     
 Born           1   3.5280106119601203E-002
 Born           2   9.0737973589615552E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0761305505228602     
 Born           1   3.3924556567377862E-002
 Born           2   8.4177465710564693E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1580690248623409     
 Born           1   3.3924556567366135E-002
 Born           2   8.4177465701366431E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6708947043920741     
 Born           1   3.3924556567371998E-002
 Born           2   8.4177465707042161E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0819385842120779     
 Born           1   3.5280106119590100E-002
 Born           2   9.0737973598508992E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   62.374712931564595     
 Born           1   2.5771594305204381E-002
 Born           2   4.8621688380553407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.530922763520003     
 Born           1   3.4507378869661140E-002
 Born           2   8.9861912007550886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9842646406743834     
 Born           1   3.3164124683443368E-002
 Born           2   8.3324745670552164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5912160831247366     
 Born           1   3.3164124683433514E-002
 Born           2   8.3324745667466362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9742566207155754     
 Born           1   3.3164124683449571E-002
 Born           2   8.3324745665683039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9899921025404903     
 Born           1   3.4507378869657580E-002
 Born           2   8.9861912011621591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1784137843192610     
 Born           1   3.3164124683438143E-002
 Born           2   8.3324745662979080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9742566207131871     
 Born           1   3.3164124683435867E-002
 Born           2   8.3324745667945932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1784980491039212     
 Born           1   3.4507378869649538E-002
 Born           2   8.9861912014432683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9842646406743691     
 Born           1   3.3164124683443853E-002
 Born           2   8.3324745660711362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9742566207154981     
 Born           1   3.3164124683438212E-002
 Born           2   8.3324745665786987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5912160831242574     
 Born           1   3.3164124683445435E-002
 Born           2   8.3324745670267778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9899921025404566     
 Born           1   3.4507378869654409E-002
 Born           2   8.9861912019565377E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   705.32080590870453     
 Born           1   2.5771594305204381E-002
 Born           2   4.8621688380553407E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.530922763520003     
 Born           1   3.4507378869661140E-002
 Born           2   8.9861912007550886E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9842646406743834     
 Born           1   3.3164124683443368E-002
 Born           2   8.3324745670552164E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5912160831247366     
 Born           1   3.3164124683433514E-002
 Born           2   8.3324745667466362E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9742566207155754     
 Born           1   3.3164124683449571E-002
 Born           2   8.3324745665683039E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9899921025404903     
 Born           1   3.4507378869657580E-002
 Born           2   8.9861912011621591E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1784137843192610     
 Born           1   3.3164124683438143E-002
 Born           2   8.3324745662979080E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9742566207131871     
 Born           1   3.3164124683435867E-002
 Born           2   8.3324745667945932E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1784980491039212     
 Born           1   3.4507378869649538E-002
 Born           2   8.9861912014432683E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9842646406743691     
 Born           1   3.3164124683443853E-002
 Born           2   8.3324745660711362E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9742566207154981     
 Born           1   3.3164124683438212E-002
 Born           2   8.3324745665786987E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5912160831242574     
 Born           1   3.3164124683445435E-002
 Born           2   8.3324745670267778E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9899921025404566     
 Born           1   3.4507378869654409E-002
 Born           2   8.9861912019565377E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   55.862141986285117     
 Born           1   2.4920815863650560E-002
 Born           2   4.7507815347588400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.262678086929533     
 Born           1   3.3563916131317255E-002
 Born           2   8.8376034296956614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8815727579049892     
 Born           1   3.2242269931432359E-002
 Born           2   8.1912299480919079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5021230289125302     
 Born           1   3.2242269931436189E-002
 Born           2   8.1912299467537368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7687558992040202     
 Born           1   3.2242269931433899E-002
 Born           2   8.1912299476945735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8871832750521134     
 Born           1   3.3563916131315007E-002
 Born           2   8.8376034299613899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0003218131233966     
 Born           1   3.2242269931427606E-002
 Born           2   8.1912299469627154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7687558992016923     
 Born           1   3.2242269931428390E-002
 Born           2   8.1912299470733813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0004045395068948     
 Born           1   3.3563916131323236E-002
 Born           2   8.8376034291144179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8815727579049661     
 Born           1   3.2242269931445570E-002
 Born           2   8.1912299467432363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7687558992039367     
 Born           1   3.2242269931428334E-002
 Born           2   8.1912299471118013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5021230289120471     
 Born           1   3.2242269931429535E-002
 Born           2   8.1912299479296110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8871832750520916     
 Born           1   3.3563916131317054E-002
 Born           2   8.8376034297435804E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   666.72367913820892     
 Born           1   2.4920815863650560E-002
 Born           2   4.7507815347588400E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.262678086929533     
 Born           1   3.3563916131317255E-002
 Born           2   8.8376034296956614E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8815727579049892     
 Born           1   3.2242269931432359E-002
 Born           2   8.1912299480919079E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5021230289125302     
 Born           1   3.2242269931436189E-002
 Born           2   8.1912299467537368E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7687558992040202     
 Born           1   3.2242269931433899E-002
 Born           2   8.1912299476945735E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8871832750521134     
 Born           1   3.3563916131315007E-002
 Born           2   8.8376034299613899E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0003218131233966     
 Born           1   3.2242269931427606E-002
 Born           2   8.1912299469627154E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7687558992016923     
 Born           1   3.2242269931428390E-002
 Born           2   8.1912299470733813E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0004045395068948     
 Born           1   3.3563916131323236E-002
 Born           2   8.8376034291144179E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8815727579049661     
 Born           1   3.2242269931445570E-002
 Born           2   8.1912299467432363E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7687558992039367     
 Born           1   3.2242269931428334E-002
 Born           2   8.1912299471118013E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5021230289120471     
 Born           1   3.2242269931429535E-002
 Born           2   8.1912299479296110E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8871832750520916     
 Born           1   3.3563916131317054E-002
 Born           2   8.8376034297435804E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   47.756240602406436     
 Born           1   2.4086052334762645E-002
 Born           2   4.6324322833396076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.922920513200042     
 Born           1   3.2600471584886562E-002
 Born           2   8.6647257078858444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7815254530321427     
 Born           1   3.1304243219972203E-002
 Born           2   8.0281321886094587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4153105904639038     
 Born           1   3.1304243219969288E-002
 Born           2   8.0281321868429261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5685323613541886     
 Born           1   3.1304243219972688E-002
 Born           2   8.0281321878228497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7870070515535419     
 Born           1   3.2600471584882308E-002
 Born           2   8.6647257079082901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8267969027976632     
 Born           1   3.1304243219965500E-002
 Born           2   8.0281321873184260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5685323613519326     
 Born           1   3.1304243219967103E-002
 Born           2   8.0281321871241194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8268778757917890     
 Born           1   3.2600471584882350E-002
 Born           2   8.6647257079341944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7815254530321121     
 Born           1   3.1304243219979662E-002
 Born           2   8.0281321873257728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5685323613541069     
 Born           1   3.1304243219973438E-002
 Born           2   8.0281321877753332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4153105904634256     
 Born           1   3.1304243219970412E-002
 Born           2   8.0281321885789384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7870070515535263     
 Born           1   3.2600471584896040E-002
 Born           2   8.6647257065021056E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   633.16145668908973     
 Born           1   2.4086052334762645E-002
 Born           2   4.6324322833396076E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.922920513200042     
 Born           1   3.2600471584886562E-002
 Born           2   8.6647257078858444E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7815254530321427     
 Born           1   3.1304243219972203E-002
 Born           2   8.0281321886094587E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4153105904639038     
 Born           1   3.1304243219969288E-002
 Born           2   8.0281321868429261E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5685323613541886     
 Born           1   3.1304243219972688E-002
 Born           2   8.0281321878228497E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7870070515535419     
 Born           1   3.2600471584882308E-002
 Born           2   8.6647257079082901E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8267969027976632     
 Born           1   3.1304243219965500E-002
 Born           2   8.0281321873184260E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5685323613519326     
 Born           1   3.1304243219967103E-002
 Born           2   8.0281321871241194E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8268778757917890     
 Born           1   3.2600471584882350E-002
 Born           2   8.6647257079341944E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7815254530321121     
 Born           1   3.1304243219979662E-002
 Born           2   8.0281321873257728E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5685323613541069     
 Born           1   3.1304243219973438E-002
 Born           2   8.0281321877753332E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4153105904634256     
 Born           1   3.1304243219970412E-002
 Born           2   8.0281321885789384E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7870070515535263     
 Born           1   3.2600471584896040E-002
 Born           2   8.6647257065021056E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   38.893317144493523     
 Born           1   2.3365847343063260E-002
 Born           2   4.5256491579407309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.590894915490768     
 Born           1   3.1748361135779356E-002
 Born           2   8.5012301867981504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6954620462997467     
 Born           1   3.0476295093984366E-002
 Born           2   7.8744290309889426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3406248968806240     
 Born           1   3.0476295093985362E-002
 Born           2   7.8744290294780039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3962867133830228     
 Born           1   3.0476295093990014E-002
 Born           2   7.8744290299042445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7008248177607079     
 Born           1   3.1748361135774804E-002
 Born           2   8.5012301869674079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6775158414859410     
 Born           1   3.0476295093985563E-002
 Born           2   7.8744290293370617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3962867133808299     
 Born           1   3.0476295093987766E-002
 Born           2   7.8744290293324579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6775951715746977     
 Born           1   3.1748361135771605E-002
 Born           2   8.5012301870096416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6954620462997103     
 Born           1   3.0476295093996342E-002
 Born           2   7.8744290293123663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3962867133829375     
 Born           1   3.0476295093980699E-002
 Born           2   7.8744290308439062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3406248968801431     
 Born           1   3.0476295093985029E-002
 Born           2   7.8744290310121663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7008248177607008     
 Born           1   3.1748361135781888E-002
 Born           2   8.5012301859501335E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   606.48934171059636     
 Born           1   2.3365847343063260E-002
 Born           2   4.5256491579407309E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.590894915490768     
 Born           1   3.1748361135779356E-002
 Born           2   8.5012301867981504E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6954620462997467     
 Born           1   3.0476295093984366E-002
 Born           2   7.8744290309889426E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3406248968806240     
 Born           1   3.0476295093985362E-002
 Born           2   7.8744290294780039E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3962867133830228     
 Born           1   3.0476295093990014E-002
 Born           2   7.8744290299042445E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7008248177607079     
 Born           1   3.1748361135774804E-002
 Born           2   8.5012301869674079E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6775158414859410     
 Born           1   3.0476295093985563E-002
 Born           2   7.8744290293370617E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3962867133808299     
 Born           1   3.0476295093987766E-002
 Born           2   7.8744290293324579E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6775951715746977     
 Born           1   3.1748361135771605E-002
 Born           2   8.5012301870096416E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6954620462997103     
 Born           1   3.0476295093996342E-002
 Born           2   7.8744290293123663E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3962867133829375     
 Born           1   3.0476295093980699E-002
 Born           2   7.8744290308439062E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3406248968801431     
 Born           1   3.0476295093985029E-002
 Born           2   7.8744290310121663E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7008248177607008     
 Born           1   3.1748361135781888E-002
 Born           2   8.5012301859501335E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   29.856371352700503     
 Born           1   2.2829596308990962E-002
 Born           2   4.4440227582212795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.327757052866151     
 Born           1   3.1103939968754105E-002
 Born           2   8.3728680683107612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6314577675227961     
 Born           1   2.9850896714306269E-002
 Born           2   7.7539808156843682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2850787229647893     
 Born           1   2.9850896714291000E-002
 Born           2   7.7539808159220037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2681861225802660     
 Born           1   2.9850896714304024E-002
 Born           2   7.7539808160161829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6367285109854341     
 Born           1   3.1103939968752735E-002
 Born           2   8.3728680681334182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5664926548921034     
 Born           1   2.9850896714294067E-002
 Born           2   7.7539808159282866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2681861225781192     
 Born           1   2.9850896714293102E-002
 Born           2   7.7539808159423365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5665707011075387     
 Born           1   3.1103939968763709E-002
 Born           2   8.3728680679426800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6314577675227571     
 Born           1   2.9850896714302463E-002
 Born           2   7.7539808159191671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2681861225801834     
 Born           1   2.9850896714292627E-002
 Born           2   7.7539808157334867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2850787229643101     
 Born           1   2.9850896714304513E-002
 Born           2   7.7539808157600849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6367285109854302     
 Born           1   3.1103939968760434E-002
 Born           2   8.3728680677391671E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   587.69533818305365     
 Born           1   2.2829596308990962E-002
 Born           2   4.4440227582212795E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.327757052866151     
 Born           1   3.1103939968754105E-002
 Born           2   8.3728680683107612E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6314577675227961     
 Born           1   2.9850896714306269E-002
 Born           2   7.7539808156843682E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2850787229647893     
 Born           1   2.9850896714291000E-002
 Born           2   7.7539808159220037E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2681861225802660     
 Born           1   2.9850896714304024E-002
 Born           2   7.7539808160161829E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6367285109854341     
 Born           1   3.1103939968752735E-002
 Born           2   8.3728680681334182E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5664926548921034     
 Born           1   2.9850896714294067E-002
 Born           2   7.7539808159282866E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2681861225781192     
 Born           1   2.9850896714293102E-002
 Born           2   7.7539808159423365E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5665707011075387     
 Born           1   3.1103939968763709E-002
 Born           2   8.3728680679426800E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6314577675227571     
 Born           1   2.9850896714302463E-002
 Born           2   7.7539808159191671E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2681861225801834     
 Born           1   2.9850896714292627E-002
 Born           2   7.7539808157334867E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2850787229643101     
 Born           1   2.9850896714304513E-002
 Born           2   7.7539808157600849E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6367285109854302     
 Born           1   3.1103939968760434E-002
 Born           2   8.3728680677391671E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   20.953164830835263     
 Born           1   2.2519411331845162E-002
 Born           2   4.3961148865635369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.170829260587123     
 Born           1   3.0727822036663067E-002
 Born           2   8.2964236492785018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5944529132315934     
 Born           1   2.9486124321954969E-002
 Born           2   7.6823197022762979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2529629123721548     
 Born           1   2.9486124321942947E-002
 Born           2   7.6823197018773562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1941219918363668     
 Born           1   2.9486124321946406E-002
 Born           2   7.6823197035051570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996692374849260     
 Born           1   3.0727822036657984E-002
 Born           2   8.2964236496471211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5023016761516592     
 Born           1   2.9486124321939242E-002
 Born           2   7.6823197026382845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1941219918342521     
 Born           1   2.9486124321938957E-002
 Born           2   7.6823197028471574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5023789595205743     
 Born           1   3.0727822036670009E-002
 Born           2   8.2964236491815145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5944529132315437     
 Born           1   2.9486124321955902E-002
 Born           2   7.6823197020992273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1941219918362922     
 Born           1   2.9486124321937954E-002
 Born           2   7.6823197025562091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2529629123716801     
 Born           1   2.9486124321954386E-002
 Born           2   7.6823197023896051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996692374849277     
 Born           1   3.0727822036658033E-002
 Born           2   8.2964236499013678E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   577.18173120712254     
 Born           1   2.2519411331845162E-002
 Born           2   4.3961148865635369E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.170829260587123     
 Born           1   3.0727822036663067E-002
 Born           2   8.2964236492785018E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5944529132315934     
 Born           1   2.9486124321954969E-002
 Born           2   7.6823197022762979E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2529629123721548     
 Born           1   2.9486124321942947E-002
 Born           2   7.6823197018773562E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1941219918363668     
 Born           1   2.9486124321946406E-002
 Born           2   7.6823197035051570E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5996692374849260     
 Born           1   3.0727822036657984E-002
 Born           2   8.2964236496471211E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5023016761516592     
 Born           1   2.9486124321939242E-002
 Born           2   7.6823197026382845E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1941219918342521     
 Born           1   2.9486124321938957E-002
 Born           2   7.6823197028471574E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5023789595205743     
 Born           1   3.0727822036670009E-002
 Born           2   8.2964236491815145E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5944529132315437     
 Born           1   2.9486124321955902E-002
 Born           2   7.6823197020992273E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1941219918362922     
 Born           1   2.9486124321937954E-002
 Born           2   7.6823197025562091E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2529629123716801     
 Born           1   2.9486124321954386E-002
 Born           2   7.6823197023896051E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5996692374849277     
 Born           1   3.0727822036658033E-002
 Born           2   8.2964236499013678E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   49.482698081550758     
 Born           1   2.1297598470411887E-002
 Born           2   4.2033116242485122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5288678306527128     
 Born           1   2.9225731400782329E-002
 Born           2   7.9821455509812765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4487487922284088     
 Born           1   2.8030777506467871E-002
 Born           2   7.3881116996600836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1265023811968633     
 Born           1   2.8030777506451564E-002
 Born           2   7.3881116987415231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9024921790702720     
 Born           1   2.8030777506466382E-002
 Born           2   7.3881116985062689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4537435569486252     
 Born           1   2.9225731400782093E-002
 Born           2   7.9821455508913459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2495445709203947     
 Born           1   2.8030777506452453E-002
 Born           2   7.3881116992562440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9024921790682585     
 Born           1   2.8030777506454965E-002
 Born           2   7.3881116987388790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2496187270649335     
 Born           1   2.9225731400780774E-002
 Born           2   7.9821455503486648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4487487922283551     
 Born           1   2.8030777506464283E-002
 Born           2   7.3881116983088506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9024921790701850     
 Born           1   2.8030777506456109E-002
 Born           2   7.3881116990467884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1265023811963952     
 Born           1   2.8030777506469994E-002
 Born           2   7.3881116994791289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4537435569486385     
 Born           1   2.9225731400779300E-002
 Born           2   7.9821455504917483E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   537.96156252355672     
 Born           1   2.1297598470411887E-002
 Born           2   4.2033116242485122E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5288678306527128     
 Born           1   2.9225731400782329E-002
 Born           2   7.9821455509812765E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4487487922284088     
 Born           1   2.8030777506467871E-002
 Born           2   7.3881116996600836E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1265023811968633     
 Born           1   2.8030777506451564E-002
 Born           2   7.3881116987415231E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9024921790702720     
 Born           1   2.8030777506466382E-002
 Born           2   7.3881116985062689E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4537435569486252     
 Born           1   2.9225731400782093E-002
 Born           2   7.9821455508913459E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2495445709203947     
 Born           1   2.8030777506452453E-002
 Born           2   7.3881116992562440E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9024921790682585     
 Born           1   2.8030777506454965E-002
 Born           2   7.3881116987388790E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2496187270649335     
 Born           1   2.9225731400780774E-002
 Born           2   7.9821455503486648E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4487487922283551     
 Born           1   2.8030777506464283E-002
 Born           2   7.3881116983088506E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9024921790701850     
 Born           1   2.8030777506456109E-002
 Born           2   7.3881116990467884E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1265023811963952     
 Born           1   2.8030777506469994E-002
 Born           2   7.3881116994791289E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4537435569486385     
 Born           1   2.9225731400779300E-002
 Born           2   7.9821455504917483E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.15241767095316     
 Born           1   1.7133292977593948E-002
 Born           2   3.5117630438645972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2440407754125227     
 Born           1   2.3924931202880875E-002
 Born           2   6.7980973683721903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9523173134762157     
 Born           1   2.2907011669446867E-002
 Born           2   6.2829434342072702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6955770304229909     
 Born           1   2.2907011669432757E-002
 Born           2   6.2829434348686335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9088099318730332     
 Born           1   2.2907011669436837E-002
 Born           2   6.2829434349337209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9564928266279271     
 Born           1   2.3924931202884542E-002
 Born           2   6.7980973677712197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3882870960254521     
 Born           1   2.2907011669429718E-002
 Born           2   6.2829434349328142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9088099318714020     
 Born           1   2.2907011669429548E-002
 Born           2   6.2829434349837894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3883495062787561     
 Born           1   2.3924931202879311E-002
 Born           2   6.7980973680183663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9523173134761516     
 Born           1   2.2907011669436116E-002
 Born           2   6.2829434350388086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9088099318729594     
 Born           1   2.2907011669431303E-002
 Born           2   6.2829434349283988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6955770304225786     
 Born           1   2.2907011669445650E-002
 Born           2   6.2829434345842053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9564928266279520     
 Born           1   2.3924931202875435E-002
 Born           2   6.7980973685167551E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   424.97956639128967     
 Born           1   1.7133292977593948E-002
 Born           2   3.5117630438645972E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2440407754125227     
 Born           1   2.3924931202880875E-002
 Born           2   6.7980973683721903E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9523173134762157     
 Born           1   2.2907011669446867E-002
 Born           2   6.2829434342072702E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6955770304229909     
 Born           1   2.2907011669432757E-002
 Born           2   6.2829434348686335E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.9088099318730332     
 Born           1   2.2907011669436837E-002
 Born           2   6.2829434349337209E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9564928266279271     
 Born           1   2.3924931202884542E-002
 Born           2   6.7980973677712197E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3882870960254521     
 Born           1   2.2907011669429718E-002
 Born           2   6.2829434349328142E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.9088099318714020     
 Born           1   2.2907011669429548E-002
 Born           2   6.2829434349837894E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3883495062787561     
 Born           1   2.3924931202879311E-002
 Born           2   6.7980973680183663E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9523173134761516     
 Born           1   2.2907011669436116E-002
 Born           2   6.2829434350388086E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.9088099318729594     
 Born           1   2.2907011669431303E-002
 Born           2   6.2829434349283988E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6955770304225786     
 Born           1   2.2907011669445650E-002
 Born           2   6.2829434345842053E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9564928266279520     
 Born           1   2.3924931202875435E-002
 Born           2   6.7980973685167551E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.158209721562784     
 Born           1   1.3342145090154151E-002
 Born           2   2.8498510564375077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2586289926117651     
 Born           1   1.8930889057499498E-002
 Born           2   5.6150420122458072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5017532058300067     
 Born           1   1.8090990796093092E-002
 Born           2   5.1814137721865686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3044039477244795     
 Born           1   1.8090990796083398E-002
 Born           2   5.1814137716658223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0068698103737255     
 Born           1   1.8090990796091742E-002
 Born           2   5.1814137712953822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5051168571344187     
 Born           1   1.8930889057499827E-002
 Born           2   5.6150420124015217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6065163935912938     
 Born           1   1.8090990796088689E-002
 Born           2   5.1814137711697225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0068698103724429     
 Born           1   1.8090990796085407E-002
 Born           2   5.1814137713745852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6065669848508670     
 Born           1   1.8930889057503671E-002
 Born           2   5.6150420127939954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5017532058299505     
 Born           1   1.8090990796091843E-002
 Born           2   5.1814137714057215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0068698103736646     
 Born           1   1.8090990796089362E-002
 Born           2   5.1814137710796422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3044039477241383     
 Born           1   1.8090990796092891E-002
 Born           2   5.1814137719982522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5051168571344444     
 Born           1   1.8930889057502131E-002
 Born           2   5.6150420119680360E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.42975122477100     
 Born           1   1.3342145090154151E-002
 Born           2   2.8498510564375077E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2586289926117651     
 Born           1   1.8930889057499498E-002
 Born           2   5.6150420122458072E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5017532058300067     
 Born           1   1.8090990796093092E-002
 Born           2   5.1814137721865686E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3044039477244795     
 Born           1   1.8090990796083398E-002
 Born           2   5.1814137716658223E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0068698103737255     
 Born           1   1.8090990796091742E-002
 Born           2   5.1814137712953822E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5051168571344187     
 Born           1   1.8930889057499827E-002
 Born           2   5.6150420124015217E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6065163935912938     
 Born           1   1.8090990796088689E-002
 Born           2   5.1814137711697225E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0068698103724429     
 Born           1   1.8090990796085407E-002
 Born           2   5.1814137713745852E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6065669848508670     
 Born           1   1.8930889057503671E-002
 Born           2   5.6150420127939954E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5017532058299505     
 Born           1   1.8090990796091843E-002
 Born           2   5.1814137714057215E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0068698103736646     
 Born           1   1.8090990796089362E-002
 Born           2   5.1814137710796422E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3044039477241383     
 Born           1   1.8090990796092891E-002
 Born           2   5.1814137719982522E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5051168571344444     
 Born           1   1.8930889057502131E-002
 Born           2   5.6150420119680360E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   29.039470679851430     
 Born           1   1.2888708680917300E-002
 Born           2   2.8084999139839688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4146230985364001     
 Born           1   1.8456544768394652E-002
 Born           2   5.5728680037795585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4393573021845163     
 Born           1   1.7620206980583669E-002
 Born           2   5.1397186055380672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2503111792611770     
 Born           1   1.7620206980577362E-002
 Born           2   5.1397186059438245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8820508845061905     
 Born           1   1.7620206980588846E-002
 Born           2   5.1397186056692638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4426938342703790     
 Born           1   1.8456544768395425E-002
 Born           2   5.5728680035912055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4983629315879359     
 Born           1   1.7620206980576307E-002
 Born           2   5.1397186056839297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8820508845049417     
 Born           1   1.7620206980576685E-002
 Born           2   5.1397186059311766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4984133354972498     
 Born           1   1.8456544768396511E-002
 Born           2   5.5728680031162633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4393573021844566     
 Born           1   1.7620206980584807E-002
 Born           2   5.1397186058789492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8820508845061288     
 Born           1   1.7620206980578933E-002
 Born           2   5.1397186059130087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2503111792608308     
 Born           1   1.7620206980586198E-002
 Born           2   5.1397186054060378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4426938342704094     
 Born           1   1.8456544768393875E-002
 Born           2   5.5728680035558097E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.03687675318480     
 Born           1   1.2888708680917300E-002
 Born           2   2.8084999139839688E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4146230985364001     
 Born           1   1.8456544768394652E-002
 Born           2   5.5728680037795585E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4393573021845163     
 Born           1   1.7620206980583669E-002
 Born           2   5.1397186055380672E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2503111792611770     
 Born           1   1.7620206980577362E-002
 Born           2   5.1397186059438245E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8820508845061905     
 Born           1   1.7620206980588846E-002
 Born           2   5.1397186056692638E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4426938342703790     
 Born           1   1.8456544768395425E-002
 Born           2   5.5728680035912055E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4983629315879359     
 Born           1   1.7620206980576307E-002
 Born           2   5.1397186056839297E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8820508845049417     
 Born           1   1.7620206980576685E-002
 Born           2   5.1397186059311766E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4984133354972498     
 Born           1   1.8456544768396511E-002
 Born           2   5.5728680031162633E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4393573021844566     
 Born           1   1.7620206980584807E-002
 Born           2   5.1397186058789492E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8820508845061288     
 Born           1   1.7620206980578933E-002
 Born           2   5.1397186059130087E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2503111792608308     
 Born           1   1.7620206980586198E-002
 Born           2   5.1397186054060378E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4426938342704094     
 Born           1   1.8456544768393875E-002
 Born           2   5.5728680035558097E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.125709458633587     
 Born           1   1.3568207015651866E-002
 Born           2   3.0131519096678067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6364658614733685     
 Born           1   1.9650172151533193E-002
 Born           2   6.0166295092344833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5016543561197575     
 Born           1   1.8740831840769478E-002
 Born           2   5.5472947865542898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3045805471203900     
 Born           1   1.8740831840761838E-002
 Born           2   5.5472947866204871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0069574234565843     
 Born           1   1.8740831840768683E-002
 Born           2   5.5472947861811481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5053032865800378     
 Born           1   1.9650172151528689E-002
 Born           2   6.0166295098468413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6067106430701026     
 Born           1   1.8740831840758806E-002
 Born           2   5.5472947868502899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0069574234552539     
 Born           1   1.8740831840758775E-002
 Born           2   5.5472947866779722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6067660810270166     
 Born           1   1.9650172151528738E-002
 Born           2   6.0166295094783271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5016543561196898     
 Born           1   1.8740831840767375E-002
 Born           2   5.5472947862938888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0069574234565142     
 Born           1   1.8740831840762001E-002
 Born           2   5.5472947873502555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3045805471200036     
 Born           1   1.8740831840769474E-002
 Born           2   5.5472947866560124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5053032865800764     
 Born           1   1.9650172151533116E-002
 Born           2   6.0166295093025827E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   294.85832040216866     
 Born           1   1.3568207015651866E-002
 Born           2   3.0131519096678067E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6364658614733685     
 Born           1   1.9650172151533193E-002
 Born           2   6.0166295092344833E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5016543561197575     
 Born           1   1.8740831840769478E-002
 Born           2   5.5472947865542898E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3045805471203900     
 Born           1   1.8740831840761838E-002
 Born           2   5.5472947866204871E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0069574234565843     
 Born           1   1.8740831840768683E-002
 Born           2   5.5472947861811481E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5053032865800378     
 Born           1   1.9650172151528689E-002
 Born           2   6.0166295098468413E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6067106430701026     
 Born           1   1.8740831840758806E-002
 Born           2   5.5472947868502899E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0069574234552539     
 Born           1   1.8740831840758775E-002
 Born           2   5.5472947866779722E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6067660810270166     
 Born           1   1.9650172151528738E-002
 Born           2   6.0166295094783271E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5016543561196898     
 Born           1   1.8740831840767375E-002
 Born           2   5.5472947862938888E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0069574234565142     
 Born           1   1.8740831840762001E-002
 Born           2   5.5472947873502555E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3045805471200036     
 Born           1   1.8740831840769474E-002
 Born           2   5.5472947866560124E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5053032865800764     
 Born           1   1.9650172151533116E-002
 Born           2   6.0166295093025827E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.515260727349023     
 Born           1   1.4308690719734687E-002
 Born           2   3.2317541919157324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0724820533261710     
 Born           1   2.0950255068699044E-002
 Born           2   6.4930961094326875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5711156777124611     
 Born           1   1.9962724096590299E-002
 Born           2   5.9850464498812323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3650819130684015     
 Born           1   1.9962724096574611E-002
 Born           2   5.9850464503628457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1462185683580750     
 Born           1   1.9962724096586736E-002
 Born           2   5.9850464502848333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5751030667567316     
 Born           1   2.0950255068700976E-002
 Born           2   6.4930961093447655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7275061273974983     
 Born           1   1.9962724096572813E-002
 Born           2   5.9850464502633539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1462185683566597     
 Born           1   1.9962724096569202E-002
 Born           2   5.9850464502291717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7275670101163874     
 Born           1   2.0950255068702284E-002
 Born           2   6.4930961097967735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5711156777123765     
 Born           1   1.9962724096582733E-002
 Born           2   5.9850464501826859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1462185683580026     
 Born           1   1.9962724096574253E-002
 Born           2   5.9850464501584743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3650819130679688     
 Born           1   1.9962724096588433E-002
 Born           2   5.9850464497005100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5751030667567829     
 Born           1   2.0950255068703058E-002
 Born           2   6.4930961098059675E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.71718920334166     
 Born           1   1.4308690719734687E-002
 Born           2   3.2317541919157324E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0724820533261710     
 Born           1   2.0950255068699044E-002
 Born           2   6.4930961094326875E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5711156777124611     
 Born           1   1.9962724096590299E-002
 Born           2   5.9850464498812323E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3650819130684015     
 Born           1   1.9962724096574611E-002
 Born           2   5.9850464503628457E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1462185683580750     
 Born           1   1.9962724096586736E-002
 Born           2   5.9850464502848333E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5751030667567316     
 Born           1   2.0950255068700976E-002
 Born           2   6.4930961093447655E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7275061273974983     
 Born           1   1.9962724096572813E-002
 Born           2   5.9850464502633539E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1462185683566597     
 Born           1   1.9962724096569202E-002
 Born           2   5.9850464502291717E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7275670101163874     
 Born           1   2.0950255068702284E-002
 Born           2   6.4930961097967735E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5711156777123765     
 Born           1   1.9962724096582733E-002
 Born           2   5.9850464501826859E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1462185683580026     
 Born           1   1.9962724096574253E-002
 Born           2   5.9850464501584743E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3650819130679688     
 Born           1   1.9962724096588433E-002
 Born           2   5.9850464497005100E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5751030667567829     
 Born           1   2.0950255068703058E-002
 Born           2   6.4930961098059675E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.648186961167390     
 Born           1   1.5073631800276053E-002
 Born           2   3.4536427546921013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6777436321593608     
 Born           1   2.2295739951201789E-002
 Born           2   6.9801606713526917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6445558088886787     
 Born           1   2.1228499698888459E-002
 Born           2   6.4326540002931294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4290398240921325     
 Born           1   2.1228499698871202E-002
 Born           2   6.4326540007597443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2934469073506798     
 Born           1   2.1228499698877051E-002
 Born           2   6.4326540010230780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6488912238188469     
 Born           1   2.2295739951204468E-002
 Born           2   6.9801606709287442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8552085855215714     
 Born           1   2.1228499698872281E-002
 Born           2   6.4326540006755316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2934469073491646     
 Born           1   2.1228499698872191E-002
 Born           2   6.4326540009183725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8552750573550112     
 Born           1   2.2295739951210689E-002
 Born           2   6.9801606716980751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6445558088885801     
 Born           1   2.1228499698880000E-002
 Born           2   6.4326540009641774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2934469073505941     
 Born           1   2.1228499698872298E-002
 Born           2   6.4326540005730785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4290398240916495     
 Born           1   2.1228499698884743E-002
 Born           2   6.4326540004269349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6488912238189086     
 Born           1   2.2295739951215938E-002
 Born           2   6.9801606709494254E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.73707927744488     
 Born           1   1.5073631800276053E-002
 Born           2   3.4536427546921013E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6777436321593608     
 Born           1   2.2295739951201789E-002
 Born           2   6.9801606713526917E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6445558088886787     
 Born           1   2.1228499698888459E-002
 Born           2   6.4326540002931294E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4290398240921325     
 Born           1   2.1228499698871202E-002
 Born           2   6.4326540007597443E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2934469073506798     
 Born           1   2.1228499698877051E-002
 Born           2   6.4326540010230780E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6488912238188469     
 Born           1   2.2295739951204468E-002
 Born           2   6.9801606709287442E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8552085855215714     
 Born           1   2.1228499698872281E-002
 Born           2   6.4326540006755316E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2934469073491646     
 Born           1   2.1228499698872191E-002
 Born           2   6.4326540009183725E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8552750573550112     
 Born           1   2.2295739951210689E-002
 Born           2   6.9801606716980751E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6445558088885801     
 Born           1   2.1228499698880000E-002
 Born           2   6.4326540009641774E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2934469073505941     
 Born           1   2.1228499698872298E-002
 Born           2   6.4326540005730785E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4290398240916495     
 Born           1   2.1228499698884743E-002
 Born           2   6.4326540004269349E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6488912238189086     
 Born           1   2.2295739951215938E-002
 Born           2   6.9801606709494254E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.176348864485810     
 Born           1   1.5796495461522061E-002
 Born           2   3.6602444278162714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.324324602799035     
 Born           1   2.3572348854631036E-002
 Born           2   7.4376009964097019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7155567673218270     
 Born           1   2.2430456913434444E-002
 Born           2   6.8531285548287298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4908655631499164     
 Born           1   2.2430456913431464E-002
 Born           2   6.8531285542173997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4357767164963811     
 Born           1   2.2430456913441473E-002
 Born           2   6.8531285540298869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7202200223619064     
 Born           1   2.3572348854636452E-002
 Born           2   7.4376009958899883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9786588806723473     
 Born           1   2.2430456913432009E-002
 Born           2   6.8531285538983203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4357767164947828     
 Born           1   2.2430456913432557E-002
 Born           2   6.8531285545643389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9787306087326004     
 Born           1   2.3572348854636507E-002
 Born           2   7.4376009959809650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7155567673217096     
 Born           1   2.2430456913445772E-002
 Born           2   6.8531285536918706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4357767164962953     
 Born           1   2.2430456913430392E-002
 Born           2   6.8531285538513229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4908655631493890     
 Born           1   2.2430456913432838E-002
 Born           2   6.8531285552250382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7202200223619830     
 Born           1   2.3572348854644765E-002
 Born           2   7.4376009956459398E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.46551387417583     
 Born           1   1.5796495461522061E-002
 Born           2   3.6602444278162714E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.324324602799035     
 Born           1   2.3572348854631036E-002
 Born           2   7.4376009964097019E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7155567673218270     
 Born           1   2.2430456913434444E-002
 Born           2   6.8531285548287298E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4908655631499164     
 Born           1   2.2430456913431464E-002
 Born           2   6.8531285542173997E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4357767164963811     
 Born           1   2.2430456913441473E-002
 Born           2   6.8531285540298869E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7202200223619064     
 Born           1   2.3572348854636452E-002
 Born           2   7.4376009958899883E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9786588806723473     
 Born           1   2.2430456913432009E-002
 Born           2   6.8531285538983203E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4357767164947828     
 Born           1   2.2430456913432557E-002
 Born           2   6.8531285545643389E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9787306087326004     
 Born           1   2.3572348854636507E-002
 Born           2   7.4376009959809650E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7155567673217096     
 Born           1   2.2430456913445772E-002
 Born           2   6.8531285536918706E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4357767164962953     
 Born           1   2.2430456913430392E-002
 Born           2   6.8531285538513229E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4908655631493890     
 Born           1   2.2430456913432838E-002
 Born           2   6.8531285552250382E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7202200223619830     
 Born           1   2.3572348854644765E-002
 Born           2   7.4376009956459398E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.371935150618782     
 Born           1   1.6380769469232399E-002
 Born           2   3.8252455093326290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.779306055343834     
 Born           1   2.4610119341705452E-002
 Born           2   7.8064399433493310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7742095011650851     
 Born           1   2.3408193867883412E-002
 Born           2   7.1922192481145287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5419329465266947     
 Born           1   2.3408193867857609E-002
 Born           2   7.1922192492101110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5533466885648508     
 Born           1   2.3408193867869451E-002
 Born           2   7.1922192486622324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7791372164529402     
 Born           1   2.4610119341699745E-002
 Born           2   7.8064399435091451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0806312388827890     
 Born           1   2.3408193867859813E-002
 Born           2   7.1922192487753323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5533466885631788     
 Born           1   2.3408193867859462E-002
 Born           2   7.1922192491222377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0807072003963798     
 Born           1   2.4610119341717175E-002
 Born           2   7.8064399430397357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7742095011649512     
 Born           1   2.3408193867868705E-002
 Born           2   7.1922192486790945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5533466885647518     
 Born           1   2.3408193867856853E-002
 Born           2   7.1922192480697837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5419329465261213     
 Born           1   2.3408193867877913E-002
 Born           2   7.1922192484197154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7791372164530312     
 Born           1   2.4610119341721186E-002
 Born           2   7.8064399423630310E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.54402020494990     
 Born           1   1.6380769469232399E-002
 Born           2   3.8252455093326290E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.779306055343834     
 Born           1   2.4610119341705452E-002
 Born           2   7.8064399433493310E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7742095011650851     
 Born           1   2.3408193867883412E-002
 Born           2   7.1922192481145287E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5419329465266947     
 Born           1   2.3408193867857609E-002
 Born           2   7.1922192492101110E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5533466885648508     
 Born           1   2.3408193867869451E-002
 Born           2   7.1922192486622324E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7791372164529402     
 Born           1   2.4610119341699745E-002
 Born           2   7.8064399435091451E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0806312388827890     
 Born           1   2.3408193867859813E-002
 Born           2   7.1922192487753323E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5533466885631788     
 Born           1   2.3408193867859462E-002
 Born           2   7.1922192491222377E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0807072003963798     
 Born           1   2.4610119341717175E-002
 Born           2   7.8064399430397357E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7742095011649512     
 Born           1   2.3408193867868705E-002
 Born           2   7.1922192486790945E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5533466885647518     
 Born           1   2.3408193867856853E-002
 Born           2   7.1922192480697837E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5419329465261213     
 Born           1   2.3408193867877913E-002
 Born           2   7.1922192484197154E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7791372164530312     
 Born           1   2.4610119341721186E-002
 Born           2   7.8064399423630310E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.146895335369337     
 Born           1   1.6719204949789599E-002
 Born           2   3.9198221016775851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.740860750302469     
 Born           1   2.5215937370191711E-002
 Born           2   8.0202257938180569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8089951389039707     
 Born           1   2.3979310315868755E-002
 Born           2   7.3887894439446031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5722162287177774     
 Born           1   2.3979310315851224E-002
 Born           2   7.3887894446650324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6230708633946671     
 Born           1   2.3979310315855529E-002
 Born           2   7.3887894445132861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8140757278919366     
 Born           1   2.5215937370195604E-002
 Born           2   8.0202257929557624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1411038536082336     
 Born           1   2.3979310315840524E-002
 Born           2   7.3887894452521780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6230708633929547     
 Born           1   2.3979310315840600E-002
 Born           2   7.3887894453057322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1411822581858777     
 Born           1   2.5215937370195677E-002
 Born           2   8.0202257932114403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8089951389038321     
 Born           1   2.3979310315857205E-002
 Born           2   7.3887894452650150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6230708633945712     
 Born           1   2.3979310315841398E-002
 Born           2   7.3887894448566177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5722162287171848     
 Born           1   2.3979310315862111E-002
 Born           2   7.3887894442167758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8140757278920328     
 Born           1   2.5215937370194157E-002
 Born           2   8.0202257937120802E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.09379005428553     
 Born           1   1.6719204949789599E-002
 Born           2   3.9198221016775851E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.740860750302469     
 Born           1   2.5215937370191711E-002
 Born           2   8.0202257938180569E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8089951389039707     
 Born           1   2.3979310315868755E-002
 Born           2   7.3887894439446031E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5722162287177774     
 Born           1   2.3979310315851224E-002
 Born           2   7.3887894446650324E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6230708633946671     
 Born           1   2.3979310315855529E-002
 Born           2   7.3887894445132861E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8140757278919366     
 Born           1   2.5215937370195604E-002
 Born           2   8.0202257929557624E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1411038536082336     
 Born           1   2.3979310315840524E-002
 Born           2   7.3887894452521780E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6230708633929547     
 Born           1   2.3979310315840600E-002
 Born           2   7.3887894453057322E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1411822581858777     
 Born           1   2.5215937370195677E-002
 Born           2   8.0202257932114403E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8089951389038321     
 Born           1   2.3979310315857205E-002
 Born           2   7.3887894452650150E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6230708633945712     
 Born           1   2.3979310315841398E-002
 Born           2   7.3887894448566177E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5722162287171848     
 Born           1   2.3979310315862111E-002
 Born           2   7.3887894442167758E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8140757278920328     
 Born           1   2.5215937370194157E-002
 Born           2   8.0202257937120802E-005
 end RHOVAL
10.11.2023 12:14:01:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:01:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71489547
          p =  0.74686858
          d =  9.55075658
          ns   9.55075658
          -------------------
          TOT 11.00844848
   ==========================
      2   s =  0.71080669
          p =  0.70338617
          d =  9.54178967
          ns   9.54178967
          -------------------
          TOT 10.95182446
   ==========================
      3   s =  0.71080402
          p =  0.70338705
          d =  9.54179239
          ns   9.54179239
          -------------------
          TOT 10.95182559
   ==========================
      4   s =  0.71080402
          p =  0.70338705
          d =  9.54179239
          ns   9.54179239
          -------------------
          TOT 10.95182559
   ==========================
      5   s =  0.71080402
          p =  0.70338705
          d =  9.54179239
          ns   9.54179239
          -------------------
          TOT 10.95182559
   ==========================
      6   s =  0.71080669
          p =  0.70338617
          d =  9.54178967
          ns   9.54178967
          -------------------
          TOT 10.95182446
   ==========================
      7   s =  0.71080402
          p =  0.70338705
          d =  9.54179239
          ns   9.54179239
          -------------------
          TOT 10.95182559
   ==========================
      8   s =  0.71080402
          p =  0.70338705
          d =  9.54179239
          ns   9.54179239
          -------------------
          TOT 10.95182559
   ==========================
      9   s =  0.71080669
          p =  0.70338617
          d =  9.54178967
          ns   9.54178967
          -------------------
          TOT 10.95182446
   ==========================
     10   s =  0.71080402
          p =  0.70338705
          d =  9.54179239
          ns   9.54179239
          -------------------
          TOT 10.95182559
   ==========================
     11   s =  0.71080402
          p =  0.70338705
          d =  9.54179239
          ns   9.54179239
          -------------------
          TOT 10.95182559
   ==========================
     12   s =  0.71080402
          p =  0.70338705
          d =  9.54179239
          ns   9.54179239
          -------------------
          TOT 10.95182559
   ==========================
     13   s =  0.71080669
          p =  0.70338617
          d =  9.54178967
          ns   9.54178967
          -------------------
          TOT 10.95182446

############################################

10.11.2023 12:14:01:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:01:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:14:01:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:01:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.008448
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =     0.008448

  Atom    2 charge in wigner seitz cell =   28.951824
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.048176

  Atom    3 charge in wigner seitz cell =   28.951826
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.048174

  Atom    4 charge in wigner seitz cell =   28.951826
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.048174

  Atom    5 charge in wigner seitz cell =   28.951826
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.048174

  Atom    6 charge in wigner seitz cell =   28.951824
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.048176

  Atom    7 charge in wigner seitz cell =   28.951826
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.048174

  Atom    8 charge in wigner seitz cell =   28.951826
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.048174

  Atom    9 charge in wigner seitz cell =   28.951824
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.048176

  Atom   10 charge in wigner seitz cell =   28.951826
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.048174

  Atom   11 charge in wigner seitz cell =   28.951826
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.048174

  Atom   12 charge in wigner seitz cell =   28.951826
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.048174

  Atom   13 charge in wigner seitz cell =   28.951824
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.048176

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:14:01:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:01:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:01:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:01:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:14:01:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:01:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:01:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:01:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:14:02:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:02:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:02:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:02:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:02:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:02:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  9.0079D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.3179D-02
      rms-error for atom  2 :v+ + v- =  8.4312D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.3316D-02
      rms-error for atom  3 :v+ + v- =  8.4294D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.3315D-02
      rms-error for atom  4 :v+ + v- =  8.4294D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.3315D-02
      rms-error for atom  5 :v+ + v- =  8.4294D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.3315D-02
      rms-error for atom  6 :v+ + v- =  8.4312D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.3316D-02
      rms-error for atom  7 :v+ + v- =  8.4294D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.3315D-02
      rms-error for atom  8 :v+ + v- =  8.4294D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.3315D-02
      rms-error for atom  9 :v+ + v- =  8.4312D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.3316D-02
      rms-error for atom 10 :v+ + v- =  8.4294D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.3315D-02
      rms-error for atom 11 :v+ + v- =  8.4294D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.3315D-02
      rms-error for atom 12 :v+ + v- =  8.4294D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.3315D-02
      rms-error for atom 13 :v+ + v- =  8.4312D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.3316D-02
      ITERATION   1 average rms-error : v+ + v- =  3.4367D-02
10.11.2023 12:14:02:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:02:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.4571861642692385E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.9605584647213049E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.0941978144663862E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   7.9206202918775669E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.0923282091797377E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   4.0830771736662255E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.3570701599985291E-015
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.3331320039260205E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.6299036892418805E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.7912354363205090E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.7426856702321943E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   3.4284362433413240E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   4.0576557755822596E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   7.5743021272922431E-018
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.8379633019020882E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.6566680271240374E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.2429119474634920E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   8.6952049186429051E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.0529141539446662E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   5.1161277125021304E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.2102338679717969E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.3344826298432283E-016
 cutting pot. ispin           1 iatom           2 ilm           3 rms   7.8476067361397606E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.6813190162567164E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   6.1683466876764973E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.3383778577889578E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.4720679533831455E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   3.8132933486916890E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.3971967114122115E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.8106741288419280E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6289919084769601E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   9.5027590608950961E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6289919084744806E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   2.3802225291053087E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.3971967114180618E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.6501324450593162E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   6.4532026014971555E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5111607021929354E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.3980954484468648E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.4081986206046384E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.1039154868170543E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.4041007198057553E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   4.1896483497614635E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.7498991481194140E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   5.1023699295459365E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1690574011916493E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.6801473479179252E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4910664780924705E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   5.8236795166193736E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.8130694890946789E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   7.6020617656144737E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.8347295928240166E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.2189316619640979E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.1625628305604128E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7869658996951848E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   4.8168971350620821E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.1503749736849248E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.9079508067778112E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   7.8377527833495627E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.3412891478579341E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5191876440568146E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4134632046873197E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   4.3694152897051325E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   5.6112126085049303E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.6801473475071362E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1690574011927552E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   4.7344210490232262E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4910664780952591E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7869658996960418E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.3683615752226127E-017
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.2189316619649126E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.8347295928239900E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   2.2452468655315194E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.1625628305659786E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.6542868771046104E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   6.0892371831980874E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4134632046828959E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   6.2643944243253226E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.3412891487079093E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.9046964235379802E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5191876440576548E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   4.8140975727306146E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   4.6596792365685134E-017
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.0399259348106537E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.7721041349545533E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1690574011902306E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.6801473479187291E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4910664780905677E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   3.0303235646428085E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.3017498929673745E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.2434185136487528E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.8347295928250455E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.2189316619654721E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.1625628305602236E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7869658996954835E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   5.7310685865071173E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.9812804188435458E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.8917184129669423E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   4.0435863884073660E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.3412891478574544E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5191876440563172E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4134632046873760E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   8.8770938803954309E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.6813190162573398E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   5.8543615275775873E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.3383778577881208E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.9978682029895087E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.2478315623780663E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.3971967114120657E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.7810626032989555E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6289919084769162E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.0021178781994097E-016
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6289919084745126E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.4969419792303778E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.3971967114192892E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.6964706742189141E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   5.9861090726615245E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5111607021929896E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.4037462368269673E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.4587339969297557E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   1.0751717238946787E-016
 cutting pot. ispin           1 iatom           6 ilm          24 rms   5.3985577688424929E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.4311065095841867E-015
 cutting pot. ispin           1 iatom           7 ilm           5 rms   6.2023563952045283E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.6801473475069660E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1690574011926744E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.3458970471632245E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4910664780949880E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7869658996960207E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.6573340360718637E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.2189316619647576E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.8347295928239781E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.0363302708220003E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.1625628305660946E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   2.3820886237851176E-016
 cutting pot. ispin           1 iatom           7 ilm          17 rms   9.8385355566133078E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4134632046829666E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   7.2644419533187838E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.3412891487073374E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.6062913690289699E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5191876440575798E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.4791509267153069E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.2251862297063258E-015
 cutting pot. ispin           1 iatom           8 ilm           5 rms   6.3736060058561243E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.6801473475076116E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1690574011911094E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.0717734661642282E-015
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4910664780991004E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7869658996958348E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   9.6648147403368034E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.2189316619644345E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.8347295928253615E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   4.1356464566556432E-016
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.1625628305678401E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.0636761540546772E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.3391622713061706E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4134632046829357E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   6.8165682205285542E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.3412891487090511E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   4.1879740255224205E-017
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5191876440586580E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.1088047752886018E-016
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.5989693674669573E-015
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.6813190162578895E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   6.2074827282773551E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.3383778577870995E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.7423363908824802E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   4.9679577813551717E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.3971967114141630E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.6021675845849023E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6289919084771651E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.7661954690769035E-016
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6289919084742854E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.8005677692691992E-016
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.3971967114169630E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7446074753515537E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   6.3603336515764285E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5111607021930085E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   2.5979957718778696E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.1913926147954231E-017
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.4175064318626172E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   8.7920454677338857E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.7803288472578904E-015
 cutting pot. ispin           1 iatom          10 ilm           5 rms   3.9541722735139679E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.6472788373958782E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1690574011854981E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.6801473479202665E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4910664780975435E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.9644767877322233E-016
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.6363842629857380E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.8255255281413522E-016
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.8347295928276557E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.2189316619646145E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.1625628305643989E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7869658996948796E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.8954450307490789E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   5.9859305579386795E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.7191381790166117E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   2.2670553964540632E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.3412891478588300E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5191876440582587E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4134632046874438E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   3.6835074314646562E-015
 cutting pot. ispin           1 iatom          11 ilm           5 rms   5.5134724914916803E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.6801473475077097E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1690574011911587E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   9.0059478031462281E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4910664780984781E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7869658996959096E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.2858414822382059E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.2189316619648796E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.8347295928253442E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.6968846345332438E-016
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.1625628305677247E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   3.4183662847331213E-016
 cutting pot. ispin           1 iatom          11 ilm          17 rms   5.9204221101951777E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4134632046830222E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   6.3402242391581368E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.3412891487084630E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.5956711781750802E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5191876440584796E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   9.8496332591355916E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.1871216752356852E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   9.2548101798164077E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   6.7957676588167935E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1690574011871764E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.6801473479193797E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4910664781002150E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.5380010709164276E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.8484406890639289E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.8022567249970818E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.8347295928267276E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.2189316619633606E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.1625628305643599E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7869658996943499E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.1635982024623269E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   6.8167826997108017E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.3124693568065973E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.6264963143247392E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.3412891478577119E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5191876440589106E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4134632046874831E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.3250856488067901E-015
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.6813190162578006E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   6.1871349339974143E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.3383778577889025E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.1400909246049357E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.6379925049190295E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.3971967114126799E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.2209703317125964E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6289919084769363E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.5264488985242112E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6289919084741450E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   2.4075260896037174E-016
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.3971967114167619E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7799720955542342E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   6.1339627723725188E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5111607021930164E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   2.4017512544122372E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   5.1937750953400434E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   7.3927740622892694E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.3342599047846310E-017
10.11.2023 12:14:02:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:02:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:02:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:02:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.37489010 p =  -429.19368151

       valence  contribution :  s =    -0.29168144 p =    -0.20686278
                                d =    -1.86541387
                                ns      0.00136106
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.93116863
                                   band energy per atom :   -2.3625970262

     coulomb  contribution :   0   1423.90597726  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00001918
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.90599644

     ex.-cor. contribution :   0   -130.12351043  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00204091
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12146952

     eff. pot. contribution     :  -2703.31998729
     total double counting contribution                 :  -1409.53546036

   Total contribution of atom  1 = -3309.46662900
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.34169063 p =  -429.12492555

       valence  contribution :  s =    -0.27725117 p =    -0.18997736
                                d =    -1.79917924
                                ns      0.00142667
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.73159727
                                   band energy per atom :   -2.2649810992

     coulomb  contribution :   0   1423.11278339  1     -0.00010573
                               2      0.00000405  3     -0.00000079
                               4      0.00001651
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.11269742

     ex.-cor. contribution :   0   -130.08532471  1     -0.00006869
                               2     -0.00000527  3     -0.00000051
                               4      0.00205337
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08334581

     eff. pot. contribution     :  -2702.71442656
     total double counting contribution                 :  -1409.68507495

   Total contribution of atom  2 = -3309.41667222
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.34170327 p =  -429.12495165

       valence  contribution :  s =    -0.27725017 p =    -0.18998054
                                d =    -1.79919866
                                ns      0.00142662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.73165767
                                   band energy per atom :   -2.2650027557

     coulomb  contribution :   0   1423.11293462  1     -0.00010573
                               2      0.00000404  3     -0.00000079
                               4      0.00001651
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.11284865

     ex.-cor. contribution :   0   -130.08533156  1     -0.00006865
                               2     -0.00000527  3     -0.00000051
                               4      0.00205327
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08335273

     eff. pot. contribution     :  -2702.71450443
     total double counting contribution                 :  -1409.68500850

   Total contribution of atom  3 = -3309.41666617
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.34170327 p =  -429.12495165

       valence  contribution :  s =    -0.27725017 p =    -0.18998054
                                d =    -1.79919866
                                ns      0.00142662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.73165767
                                   band energy per atom :   -2.2650027557

     coulomb  contribution :   0   1423.11293462  1     -0.00010573
                               2      0.00000404  3     -0.00000079
                               4      0.00001651
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.11284865

     ex.-cor. contribution :   0   -130.08533156  1     -0.00006865
                               2     -0.00000527  3     -0.00000051
                               4      0.00205327
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08335273

     eff. pot. contribution     :  -2702.71450443
     total double counting contribution                 :  -1409.68500850

   Total contribution of atom  4 = -3309.41666617
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.34170327 p =  -429.12495165

       valence  contribution :  s =    -0.27725017 p =    -0.18998054
                                d =    -1.79919866
                                ns      0.00142662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.73165767
                                   band energy per atom :   -2.2650027557

     coulomb  contribution :   0   1423.11293462  1     -0.00010573
                               2      0.00000404  3     -0.00000079
                               4      0.00001651
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.11284865

     ex.-cor. contribution :   0   -130.08533156  1     -0.00006865
                               2     -0.00000527  3     -0.00000051
                               4      0.00205327
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08335273

     eff. pot. contribution     :  -2702.71450443
     total double counting contribution                 :  -1409.68500850

   Total contribution of atom  5 = -3309.41666617
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.34169063 p =  -429.12492555

       valence  contribution :  s =    -0.27725117 p =    -0.18997736
                                d =    -1.79917924
                                ns      0.00142667
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.73159727
                                   band energy per atom :   -2.2649810992

     coulomb  contribution :   0   1423.11278339  1     -0.00010573
                               2      0.00000405  3     -0.00000079
                               4      0.00001651
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.11269742

     ex.-cor. contribution :   0   -130.08532471  1     -0.00006869
                               2     -0.00000527  3     -0.00000051
                               4      0.00205337
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08334581

     eff. pot. contribution     :  -2702.71442656
     total double counting contribution                 :  -1409.68507495

   Total contribution of atom  6 = -3309.41667222
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.34170327 p =  -429.12495165

       valence  contribution :  s =    -0.27725017 p =    -0.18998054
                                d =    -1.79919866
                                ns      0.00142662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.73165767
                                   band energy per atom :   -2.2650027557

     coulomb  contribution :   0   1423.11293462  1     -0.00010573
                               2      0.00000404  3     -0.00000079
                               4      0.00001651
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.11284865

     ex.-cor. contribution :   0   -130.08533156  1     -0.00006865
                               2     -0.00000527  3     -0.00000051
                               4      0.00205327
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08335273

     eff. pot. contribution     :  -2702.71450443
     total double counting contribution                 :  -1409.68500850

   Total contribution of atom  7 = -3309.41666617
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.34170327 p =  -429.12495165

       valence  contribution :  s =    -0.27725017 p =    -0.18998054
                                d =    -1.79919866
                                ns      0.00142662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.73165767
                                   band energy per atom :   -2.2650027557

     coulomb  contribution :   0   1423.11293462  1     -0.00010573
                               2      0.00000404  3     -0.00000079
                               4      0.00001651
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.11284865

     ex.-cor. contribution :   0   -130.08533156  1     -0.00006865
                               2     -0.00000527  3     -0.00000051
                               4      0.00205327
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08335273

     eff. pot. contribution     :  -2702.71450443
     total double counting contribution                 :  -1409.68500850

   Total contribution of atom  8 = -3309.41666617
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.34169063 p =  -429.12492555

       valence  contribution :  s =    -0.27725117 p =    -0.18997736
                                d =    -1.79917924
                                ns      0.00142667
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.73159727
                                   band energy per atom :   -2.2649810992

     coulomb  contribution :   0   1423.11278339  1     -0.00010573
                               2      0.00000405  3     -0.00000079
                               4      0.00001651
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.11269742

     ex.-cor. contribution :   0   -130.08532471  1     -0.00006869
                               2     -0.00000527  3     -0.00000051
                               4      0.00205337
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08334581

     eff. pot. contribution     :  -2702.71442656
     total double counting contribution                 :  -1409.68507495

   Total contribution of atom  9 = -3309.41667222
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.34170327 p =  -429.12495165

       valence  contribution :  s =    -0.27725017 p =    -0.18998054
                                d =    -1.79919866
                                ns      0.00142662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.73165767
                                   band energy per atom :   -2.2650027557

     coulomb  contribution :   0   1423.11293462  1     -0.00010573
                               2      0.00000404  3     -0.00000079
                               4      0.00001651
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.11284865

     ex.-cor. contribution :   0   -130.08533156  1     -0.00006865
                               2     -0.00000527  3     -0.00000051
                               4      0.00205327
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08335273

     eff. pot. contribution     :  -2702.71450443
     total double counting contribution                 :  -1409.68500850

   Total contribution of atom 10 = -3309.41666617
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.34170327 p =  -429.12495165

       valence  contribution :  s =    -0.27725017 p =    -0.18998054
                                d =    -1.79919866
                                ns      0.00142662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.73165767
                                   band energy per atom :   -2.2650027557

     coulomb  contribution :   0   1423.11293462  1     -0.00010573
                               2      0.00000404  3     -0.00000079
                               4      0.00001651
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.11284865

     ex.-cor. contribution :   0   -130.08533156  1     -0.00006865
                               2     -0.00000527  3     -0.00000051
                               4      0.00205327
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08335273

     eff. pot. contribution     :  -2702.71450443
     total double counting contribution                 :  -1409.68500850

   Total contribution of atom 11 = -3309.41666617
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.34170327 p =  -429.12495165

       valence  contribution :  s =    -0.27725017 p =    -0.18998054
                                d =    -1.79919866
                                ns      0.00142662
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.73165767
                                   band energy per atom :   -2.2650027557

     coulomb  contribution :   0   1423.11293462  1     -0.00010573
                               2      0.00000404  3     -0.00000079
                               4      0.00001651
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.11284865

     ex.-cor. contribution :   0   -130.08533156  1     -0.00006865
                               2     -0.00000527  3     -0.00000051
                               4      0.00205327
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08335273

     eff. pot. contribution     :  -2702.71450443
     total double counting contribution                 :  -1409.68500850

   Total contribution of atom 12 = -3309.41666617
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.34169063 p =  -429.12492555

       valence  contribution :  s =    -0.27725117 p =    -0.18997736
                                d =    -1.79917924
                                ns      0.00142667
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.73159727
                                   band energy per atom :   -2.2649810992

     coulomb  contribution :   0   1423.11278339  1     -0.00010573
                               2      0.00000405  3     -0.00000079
                               4      0.00001651
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.11269742

     ex.-cor. contribution :   0   -130.08532471  1     -0.00006869
                               2     -0.00000527  3     -0.00000051
                               4      0.00205337
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08334581

     eff. pot. contribution     :  -2702.71442656
     total double counting contribution                 :  -1409.68507495

   Total contribution of atom 13 = -3309.41667222
                                   sum of band energies :  -29.5425434686
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46664726
                                eV  :  -585355.07670933
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:14:02:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            2
10.11.2023 12:14:02:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.5457586370371     
 Born           1   2.1753390798994961E-002
 Born           2   3.2859503469254668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8637185702493051     
 Born           1   2.7200678559856379E-002
 Born           2   5.5025503905153223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9337238510051655     
 Born           1   2.6375325943779858E-002
 Born           2   5.1544829765681885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9334666337566992     
 Born           1   2.6375325943762712E-002
 Born           2   5.1544829780483264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8633498114839204     
 Born           1   2.6375325943766618E-002
 Born           2   5.1544829771046700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9336924388860597     
 Born           1   2.7200678559853201E-002
 Born           2   5.5025503908963651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8671590908531783     
 Born           1   2.6375325943779528E-002
 Born           2   5.1544829761239610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8669018736048919     
 Born           1   2.6375325943776048E-002
 Born           2   5.1544829766604615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8671590726411056     
 Born           1   2.7200678559860744E-002
 Born           2   5.5025503920805077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9337238510053236     
 Born           1   2.6375325943766133E-002
 Born           2   5.1544829790198657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8633498114840616     
 Born           1   2.6375325943784195E-002
 Born           2   5.1544829765163758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9334666337568684     
 Born           1   2.6375325943783196E-002
 Born           2   5.1544829760388267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9336924388861414     
 Born           1   2.7200678559845089E-002
 Born           2   5.5025503930890055E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.3443076192884     
 Born           1   2.1753390798994961E-002
 Born           2   3.2859503469254668E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2726017230349900     
 Born           1   2.7200678559856379E-002
 Born           2   5.5025503905153223E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9337238510051655     
 Born           1   2.6375325943779858E-002
 Born           2   5.1544829765681885E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9334666337566992     
 Born           1   2.6375325943762712E-002
 Born           2   5.1544829780483264E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8633498114839204     
 Born           1   2.6375325943766618E-002
 Born           2   5.1544829771046700E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9336924388860597     
 Born           1   2.7200678559853201E-002
 Born           2   5.5025503908963651E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8671590908531783     
 Born           1   2.6375325943779528E-002
 Born           2   5.1544829761239610E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8669018736048919     
 Born           1   2.6375325943776048E-002
 Born           2   5.1544829766604615E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8671590726411056     
 Born           1   2.7200678559860744E-002
 Born           2   5.5025503920805077E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9337238510053236     
 Born           1   2.6375325943766133E-002
 Born           2   5.1544829790198657E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8633498114840616     
 Born           1   2.6375325943784195E-002
 Born           2   5.1544829765163758E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9334666337568684     
 Born           1   2.6375325943783196E-002
 Born           2   5.1544829760388267E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9336924388861414     
 Born           1   2.7200678559845089E-002
 Born           2   5.5025503930890055E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.229668811283943     
 Born           1   2.1573647802436518E-002
 Born           2   3.2528670097678827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7829716325337062     
 Born           1   2.6970207600943156E-002
 Born           2   5.4466287603255342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9267324328779187     
 Born           1   2.6153246644902275E-002
 Born           2   5.1022281199049059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9264757063421487     
 Born           1   2.6153246644913745E-002
 Born           2   5.1022281163934163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8493766054929397     
 Born           1   2.6153246644918724E-002
 Born           2   5.1022281159921429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9267011213436147     
 Born           1   2.6970207600939974E-002
 Born           2   5.4466287601415200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8531768457946987     
 Born           1   2.6153246644915154E-002
 Born           2   5.1022281166130580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8529201192590321     
 Born           1   2.6153246644916243E-002
 Born           2   5.1022281166075977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8531768276471192     
 Born           1   2.6970207600943437E-002
 Born           2   5.4466287592946274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9267324328780786     
 Born           1   2.6153246644917028E-002
 Born           2   5.1022281167510851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8493766054930818     
 Born           1   2.6153246644909253E-002
 Born           2   5.1022281162239162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9264757063423197     
 Born           1   2.6153246644927637E-002
 Born           2   5.1022281172726670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9267011213436915     
 Born           1   2.6970207600923078E-002
 Born           2   5.4466287604153983E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.2907709972951     
 Born           1   2.1573647802436518E-002
 Born           2   3.2528670097678827E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1879789802178404     
 Born           1   2.6970207600943156E-002
 Born           2   5.4466287603255342E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9267324328779187     
 Born           1   2.6153246644902275E-002
 Born           2   5.1022281199049059E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9264757063421487     
 Born           1   2.6153246644913745E-002
 Born           2   5.1022281163934163E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8493766054929397     
 Born           1   2.6153246644918724E-002
 Born           2   5.1022281159921429E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9267011213436147     
 Born           1   2.6970207600939974E-002
 Born           2   5.4466287601415200E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8531768457946987     
 Born           1   2.6153246644915154E-002
 Born           2   5.1022281166130580E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8529201192590321     
 Born           1   2.6153246644916243E-002
 Born           2   5.1022281166075977E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8531768276471192     
 Born           1   2.6970207600943437E-002
 Born           2   5.4466287592946274E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9267324328780786     
 Born           1   2.6153246644917028E-002
 Born           2   5.1022281167510851E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8493766054930818     
 Born           1   2.6153246644909253E-002
 Born           2   5.1022281162239162E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9264757063423197     
 Born           1   2.6153246644927637E-002
 Born           2   5.1022281172726670E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9267011213436915     
 Born           1   2.6970207600923078E-002
 Born           2   5.4466287604153983E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.787422439061771     
 Born           1   2.1202805879207184E-002
 Born           2   3.1859908151394093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6161512484905973     
 Born           1   2.6492592219802959E-002
 Born           2   5.3320625949074614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9127343674767490     
 Born           1   2.5693329401466191E-002
 Born           2   4.9953399364876707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9124786327843979     
 Born           1   2.5693329401499276E-002
 Born           2   4.9953399348904986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8213997919693199     
 Born           1   2.5693329401504796E-002
 Born           2   4.9953399338626499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9127032542644469     
 Born           1   2.6492592219797023E-002
 Born           2   5.3320625959626815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8251819049430198     
 Born           1   2.5693329401490401E-002
 Born           2   4.9953399344585335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8249261702510085     
 Born           1   2.5693329401498453E-002
 Born           2   4.9953399340876110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8251818869266891     
 Born           1   2.6492592219809926E-002
 Born           2   5.3320625965933639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9127343674769097     
 Born           1   2.5693329401507859E-002
 Born           2   4.9953399343524104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8213997919694664     
 Born           1   2.5693329401474847E-002
 Born           2   4.9953399349060881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9124786327845671     
 Born           1   2.5693329401466330E-002
 Born           2   4.9953399357648392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9127032542645273     
 Born           1   2.6492592219820602E-002
 Born           2   5.3320625973232760E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.6802130427163     
 Born           1   2.1202805879207184E-002
 Born           2   3.1859908151394093E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0132683653101884     
 Born           1   2.6492592219802959E-002
 Born           2   5.3320625949074614E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9127343674767490     
 Born           1   2.5693329401466191E-002
 Born           2   4.9953399364876707E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9124786327843979     
 Born           1   2.5693329401499276E-002
 Born           2   4.9953399348904986E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8213997919693199     
 Born           1   2.5693329401504796E-002
 Born           2   4.9953399338626499E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9127032542644469     
 Born           1   2.6492592219797023E-002
 Born           2   5.3320625959626815E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8251819049430198     
 Born           1   2.5693329401490401E-002
 Born           2   4.9953399344585335E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8249261702510085     
 Born           1   2.5693329401498453E-002
 Born           2   4.9953399340876110E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8251818869266891     
 Born           1   2.6492592219809926E-002
 Born           2   5.3320625965933639E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9127343674769097     
 Born           1   2.5693329401507859E-002
 Born           2   4.9953399343524104E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8213997919694664     
 Born           1   2.5693329401474847E-002
 Born           2   4.9953399349060881E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9124786327845671     
 Born           1   2.5693329401466330E-002
 Born           2   4.9953399357648392E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9127032542645273     
 Born           1   2.6492592219820602E-002
 Born           2   5.3320625973232760E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.597103709932732     
 Born           1   2.1067569669391852E-002
 Born           2   3.1623225017094386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5593658869234650     
 Born           1   2.6319263513903873E-002
 Born           2   5.2917676214397535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9057985718574098     
 Born           1   2.5526263942338204E-002
 Born           2   4.9577140174189547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9055432135094299     
 Born           1   2.5526263942327765E-002
 Born           2   4.9577140171554238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8075375709792763     
 Born           1   2.5526263942345025E-002
 Born           2   4.9577140165853902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9057676257204186     
 Born           1   2.6319263513893673E-002
 Born           2   5.2917676227240757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8113108570169558     
 Born           1   2.5526263942321822E-002
 Born           2   4.9577140178392924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8110554986694956     
 Born           1   2.5526263942324757E-002
 Born           2   4.9577140182703963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8113108390748014     
 Born           1   2.6319263513918938E-002
 Born           2   5.2917676226352924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9057985718575665     
 Born           1   2.5526263942335915E-002
 Born           2   4.9577140176743609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8075375709794237     
 Born           1   2.5526263942328528E-002
 Born           2   4.9577140165662561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9055432135095982     
 Born           1   2.5526263942335096E-002
 Born           2   4.9577140179986240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9057676257205034     
 Born           1   2.6319263513898902E-002
 Born           2   5.2917676236761915E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.8462779561589     
 Born           1   2.1067569669391852E-002
 Born           2   3.1623225017094386E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9535148780587912     
 Born           1   2.6319263513903873E-002
 Born           2   5.2917676214397535E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9057985718574098     
 Born           1   2.5526263942338204E-002
 Born           2   4.9577140174189547E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9055432135094299     
 Born           1   2.5526263942327765E-002
 Born           2   4.9577140171554238E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8075375709792763     
 Born           1   2.5526263942345025E-002
 Born           2   4.9577140165853902E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9057676257204186     
 Born           1   2.6319263513893673E-002
 Born           2   5.2917676227240757E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8113108570169558     
 Born           1   2.5526263942321822E-002
 Born           2   4.9577140178392924E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8110554986694956     
 Born           1   2.5526263942324757E-002
 Born           2   4.9577140182703963E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8113108390748014     
 Born           1   2.6319263513918938E-002
 Born           2   5.2917676226352924E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9057985718575665     
 Born           1   2.5526263942335915E-002
 Born           2   4.9577140176743609E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8075375709794237     
 Born           1   2.5526263942328528E-002
 Born           2   4.9577140165662561E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9055432135095982     
 Born           1   2.5526263942335096E-002
 Born           2   4.9577140179986240E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9057676257205034     
 Born           1   2.6319263513898902E-002
 Born           2   5.2917676236761915E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.9057985718574493     
 Born           1   2.1078485674966639E-002
 Born           2   3.1670769292364904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5760210221599928     
 Born           1   2.6338587236871283E-002
 Born           2   5.3017562214500728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8972585158274553     
 Born           1   2.5544024596146377E-002
 Born           2   4.9668296052243192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8970032603028804     
 Born           1   2.5544024596136219E-002
 Born           2   4.9668296065689413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7904683247193667     
 Born           1   2.5544024596149604E-002
 Born           2   4.9668296065558706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8972279772395892     
 Born           1   2.6338587236878427E-002
 Born           2   5.3017562200927126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7942312552179835     
 Born           1   2.5544024596154721E-002
 Born           2   4.9668296054924390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7939759996939033     
 Born           1   2.5544024596154218E-002
 Born           2   4.9668296061239929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7942312373880327     
 Born           1   2.6338587236867252E-002
 Born           2   5.3017562216173604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8972585158276121     
 Born           1   2.5544024596148608E-002
 Born           2   4.9668296061941767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7904683247195115     
 Born           1   2.5544024596145857E-002
 Born           2   4.9668296053925759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8970032603030487     
 Born           1   2.5544024596137600E-002
 Born           2   4.9668296052815983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8972279772396732     
 Born           1   2.6338587236834580E-002
 Born           2   5.3017562243286058E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.0727826266598     
 Born           1   2.1078485674966639E-002
 Born           2   3.1670769292364904E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9695673318553659     
 Born           1   2.6338587236871283E-002
 Born           2   5.3017562214500728E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8972585158274553     
 Born           1   2.5544024596146377E-002
 Born           2   4.9668296052243192E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8970032603028804     
 Born           1   2.5544024596136219E-002
 Born           2   4.9668296065689413E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7904683247193667     
 Born           1   2.5544024596149604E-002
 Born           2   4.9668296065558706E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8972279772395892     
 Born           1   2.6338587236878427E-002
 Born           2   5.3017562200927126E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7942312552179835     
 Born           1   2.5544024596154721E-002
 Born           2   4.9668296054924390E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7939759996939033     
 Born           1   2.5544024596154218E-002
 Born           2   4.9668296061239929E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7942312373880327     
 Born           1   2.6338587236867252E-002
 Born           2   5.3017562216173604E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8972585158276121     
 Born           1   2.5544024596148608E-002
 Born           2   4.9668296061941767E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7904683247195115     
 Born           1   2.5544024596145857E-002
 Born           2   4.9668296053925759E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8970032603030487     
 Born           1   2.5544024596137600E-002
 Born           2   4.9668296052815983E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8972279772396732     
 Born           1   2.6338587236834580E-002
 Born           2   5.3017562243286058E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.6136201160372132     
 Born           1   2.1099257308592554E-002
 Born           2   3.1758223462881198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6064575488113331     
 Born           1   2.6374799907267509E-002
 Born           2   5.3200622287078968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8820752882873872     
 Born           1   2.5577374393712337E-002
 Born           2   4.9835416867481764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8818202186839721     
 Born           1   2.5577374393660788E-002
 Born           2   4.9835416869559474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7601211918876860     
 Born           1   2.5577374393691111E-002
 Born           2   4.9835416868061588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8820454726453830     
 Born           1   2.6374799907259248E-002
 Born           2   5.3200622285206985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7638657088069234     
 Born           1   2.5577374393682854E-002
 Born           2   4.9835416877025663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7636106392039537     
 Born           1   2.5577374393675033E-002
 Born           2   4.9835416877169083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7638656911759947     
 Born           1   2.6374799907260601E-002
 Born           2   5.3200622283458722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8820752882875422     
 Born           1   2.5577374393673514E-002
 Born           2   4.9835416875693341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7601211918878290     
 Born           1   2.5577374393682031E-002
 Born           2   4.9835416881077808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8818202186841368     
 Born           1   2.5577374393680831E-002
 Born           2   4.9835416895348572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8820454726454683     
 Born           1   2.6374799907260764E-002
 Born           2   5.3200622292759537E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.1570199002481     
 Born           1   2.1099257308592554E-002
 Born           2   3.1758223462881198E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9989211176826656     
 Born           1   2.6374799907267509E-002
 Born           2   5.3200622287078968E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8820752882873872     
 Born           1   2.5577374393712337E-002
 Born           2   4.9835416867481764E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8818202186839721     
 Born           1   2.5577374393660788E-002
 Born           2   4.9835416869559474E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7601211918876860     
 Born           1   2.5577374393691111E-002
 Born           2   4.9835416868061588E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8820454726453830     
 Born           1   2.6374799907259248E-002
 Born           2   5.3200622285206985E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7638657088069234     
 Born           1   2.5577374393682854E-002
 Born           2   4.9835416877025663E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7636106392039537     
 Born           1   2.5577374393675033E-002
 Born           2   4.9835416877169083E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7638656911759947     
 Born           1   2.6374799907260601E-002
 Born           2   5.3200622283458722E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8820752882875422     
 Born           1   2.5577374393673514E-002
 Born           2   4.9835416875693341E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7601211918878290     
 Born           1   2.5577374393682031E-002
 Born           2   4.9835416881077808E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8818202186841368     
 Born           1   2.5577374393680831E-002
 Born           2   4.9835416895348572E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8820454726454683     
 Born           1   2.6374799907260764E-002
 Born           2   5.3200622292759537E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.3489822470137387     
 Born           1   2.1131832428343940E-002
 Born           2   3.1888915654987668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6515017549337161     
 Born           1   2.6430396079614723E-002
 Born           2   5.3472697884458521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8605496565442827     
 Born           1   2.5628719481123052E-002
 Born           2   5.0083936775229675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8602948572757185     
 Born           1   2.5628719481104643E-002
 Born           2   5.0083936777761368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7170973309075279     
 Born           1   2.5628719481109018E-002
 Born           2   5.0083936786792298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8605208623020899     
 Born           1   2.6430396079619348E-002
 Born           2   5.3472697878690084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7208157367757897     
 Born           1   2.5628719481104175E-002
 Born           2   5.0083936789737445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7205609375076012     
 Born           1   2.5628719481105542E-002
 Born           2   5.0083936788475169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7208157194259917     
 Born           1   2.6430396079599159E-002
 Born           2   5.3472697885936898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8605496565444390     
 Born           1   2.5628719481112727E-002
 Born           2   5.0083936790829006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7170973309076674     
 Born           1   2.5628719481112928E-002
 Born           2   5.0083936786649075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8602948572758793     
 Born           1   2.5628719481115669E-002
 Born           2   5.0083936772750884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8605208623021712     
 Born           1   2.6430396079594132E-002
 Born           2   5.3472697903317296E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.2224514449224     
 Born           1   2.1131832428343940E-002
 Born           2   3.1888915654987668E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0424036211538796     
 Born           1   2.6430396079614723E-002
 Born           2   5.3472697884458521E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8605496565442827     
 Born           1   2.5628719481123052E-002
 Born           2   5.0083936775229675E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8602948572757185     
 Born           1   2.5628719481104643E-002
 Born           2   5.0083936777761368E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7170973309075279     
 Born           1   2.5628719481109018E-002
 Born           2   5.0083936786792298E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8605208623020899     
 Born           1   2.6430396079619348E-002
 Born           2   5.3472697878690084E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7208157367757897     
 Born           1   2.5628719481104175E-002
 Born           2   5.0083936789737445E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7205609375076012     
 Born           1   2.5628719481105542E-002
 Born           2   5.0083936788475169E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7208157194259917     
 Born           1   2.6430396079599159E-002
 Born           2   5.3472697885936898E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8605496565444390     
 Born           1   2.5628719481112727E-002
 Born           2   5.0083936790829006E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7170973309076674     
 Born           1   2.5628719481112928E-002
 Born           2   5.0083936786649075E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8602948572758793     
 Born           1   2.5628719481115669E-002
 Born           2   5.0083936772750884E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8605208623021712     
 Born           1   2.6430396079594132E-002
 Born           2   5.3472697903317296E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.0369543636374505     
 Born           1   2.1179023104249739E-002
 Born           2   3.2067675928829255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7123582383178340     
 Born           1   2.6508981250427208E-002
 Born           2   5.3842279709082614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8331072812961371     
 Born           1   2.5701536834745669E-002
 Born           2   5.0421752618547098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8328528379610933     
 Born           1   2.5701536834729404E-002
 Born           2   5.0421752628073556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6622475297802124     
 Born           1   2.5701536834750325E-002
 Born           2   5.0421752618432281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8330797832682895     
 Born           1   2.6508981250422101E-002
 Born           2   5.3842279714008354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6659326380726567     
 Born           1   2.5701536834756757E-002
 Born           2   5.0421752631149702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6656781947378878     
 Born           1   2.5701536834747133E-002
 Born           2   5.0421752633978622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6659326210795653     
 Born           1   2.6508981250411772E-002
 Born           2   5.3842279724578174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8331072812962894     
 Born           1   2.5701536834751033E-002
 Born           2   5.0421752622230445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6622475297803438     
 Born           1   2.5701536834753951E-002
 Born           2   5.0421752623673064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8328528379612514     
 Born           1   2.5701536834754811E-002
 Born           2   5.0421752623492442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8330797832683676     
 Born           1   2.6508981250389380E-002
 Born           2   5.3842279742296050E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.4441045440651     
 Born           1   2.1179023104249739E-002
 Born           2   3.2067675928829255E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1012183197386456     
 Born           1   2.6508981250427208E-002
 Born           2   5.3842279709082614E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8331072812961371     
 Born           1   2.5701536834745669E-002
 Born           2   5.0421752618547098E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8328528379610933     
 Born           1   2.5701536834729404E-002
 Born           2   5.0421752628073556E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6622475297802124     
 Born           1   2.5701536834750325E-002
 Born           2   5.0421752618432281E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8330797832682895     
 Born           1   2.6508981250422101E-002
 Born           2   5.3842279714008354E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6659326380726567     
 Born           1   2.5701536834756757E-002
 Born           2   5.0421752631149702E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6656781947378878     
 Born           1   2.5701536834747133E-002
 Born           2   5.0421752633978622E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6659326210795653     
 Born           1   2.6508981250411772E-002
 Born           2   5.3842279724578174E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8331072812962894     
 Born           1   2.5701536834751033E-002
 Born           2   5.0421752622230445E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6622475297803438     
 Born           1   2.5701536834753951E-002
 Born           2   5.0421752623673064E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8328528379612514     
 Born           1   2.5701536834754811E-002
 Born           2   5.0421752623492442E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8330797832683676     
 Born           1   2.6508981250389380E-002
 Born           2   5.3842279742296050E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.512055636709494     
 Born           1   2.1244511369984492E-002
 Born           2   3.2300899492819691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7906314325418506     
 Born           1   2.6615288817950701E-002
 Born           2   5.4320649501610266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8002812495965563     
 Born           1   2.5800389017302770E-002
 Born           2   5.0859352572977658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8000272483182664     
 Born           1   2.5800389017317429E-002
 Born           2   5.0859352570124607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5966372931811001     
 Born           1   2.5800389017308557E-002
 Born           2   5.0859352571777690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8002552934578651     
 Born           1   2.6615288817954511E-002
 Born           2   5.4320649494913101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6002825581976809     
 Born           1   2.5800389017306365E-002
 Born           2   5.0859352556743628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6000285569195256     
 Born           1   2.5800389017301053E-002
 Born           2   5.0859352561694752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6002825416287685     
 Born           1   2.6615288817971872E-002
 Born           2   5.4320649500566125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8002812495967091     
 Born           1   2.5800389017317064E-002
 Born           2   5.0859352572953521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5966372931812387     
 Born           1   2.5800389017298791E-002
 Born           2   5.0859352558291137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8000272483184223     
 Born           1   2.5800389017302163E-002
 Born           2   5.0859352568132867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8002552934579450     
 Born           1   2.6615288817947634E-002
 Born           2   5.4320649502809000E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1063.0426395756854     
 Born           1   2.1244511369984492E-002
 Born           2   3.2300899492819691E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1769623387318218     
 Born           1   2.6615288817950701E-002
 Born           2   5.4320649501610266E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8002812495965563     
 Born           1   2.5800389017302770E-002
 Born           2   5.0859352572977658E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8000272483182664     
 Born           1   2.5800389017317429E-002
 Born           2   5.0859352570124607E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5966372931811001     
 Born           1   2.5800389017308557E-002
 Born           2   5.0859352571777690E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8002552934578651     
 Born           1   2.6615288817954511E-002
 Born           2   5.4320649494913101E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6002825581976809     
 Born           1   2.5800389017306365E-002
 Born           2   5.0859352556743628E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6000285569195256     
 Born           1   2.5800389017301053E-002
 Born           2   5.0859352561694752E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6002825416287685     
 Born           1   2.6615288817971872E-002
 Born           2   5.4320649500566125E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8002812495967091     
 Born           1   2.5800389017317064E-002
 Born           2   5.0859352572953521E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5966372931812387     
 Born           1   2.5800389017298791E-002
 Born           2   5.0859352558291137E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8000272483184223     
 Born           1   2.5800389017302163E-002
 Born           2   5.0859352568132867E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8002552934579450     
 Born           1   2.6615288817947634E-002
 Born           2   5.4320649502809000E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.712541223735998     
 Born           1   2.1332848161323720E-002
 Born           2   3.2596605250346692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8883363042301706     
 Born           1   2.6755189760996577E-002
 Born           2   5.4922016222208310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7626918448568967     
 Born           1   2.5930931731206596E-002
 Born           2   5.1409938870230721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7624383711493108     
 Born           1   2.5930931731190879E-002
 Born           2   5.1409938846299560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5215064071906692     
 Born           1   2.5930931731189738E-002
 Born           2   5.1409938853045398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7626676429367953     
 Born           1   2.6755189760983112E-002
 Born           2   5.4922016226974314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5251060300281729     
 Born           1   2.5930931731181328E-002
 Born           2   5.1409938864781433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5248525563205186     
 Born           1   2.5930931731172970E-002
 Born           2   5.1409938861923598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5251060139416195     
 Born           1   2.6755189760974525E-002
 Born           2   5.4922016231611128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7626918448570428     
 Born           1   2.5930931731191813E-002
 Born           2   5.1409938856970454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5215064071907936     
 Born           1   2.5930931731189676E-002
 Born           2   5.1409938867914140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7624383711494609     
 Born           1   2.5930931731193610E-002
 Born           2   5.1409938883989152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7626676429368717     
 Born           1   2.6755189760985086E-002
 Born           2   5.4922016221220175E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.2778439631240     
 Born           1   2.1332848161323720E-002
 Born           2   3.2596605250346692E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2716313408664881     
 Born           1   2.6755189760996577E-002
 Born           2   5.4922016222208310E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7626918448568967     
 Born           1   2.5930931731206596E-002
 Born           2   5.1409938870230721E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7624383711493108     
 Born           1   2.5930931731190879E-002
 Born           2   5.1409938846299560E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5215064071906692     
 Born           1   2.5930931731189738E-002
 Born           2   5.1409938853045398E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7626676429367953     
 Born           1   2.6755189760983112E-002
 Born           2   5.4922016226974314E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5251060300281729     
 Born           1   2.5930931731181328E-002
 Born           2   5.1409938864781433E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5248525563205186     
 Born           1   2.5930931731172970E-002
 Born           2   5.1409938861923598E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5251060139416195     
 Born           1   2.6755189760974525E-002
 Born           2   5.4922016231611128E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7626918448570428     
 Born           1   2.5930931731191813E-002
 Born           2   5.1409938856970454E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5215064071907936     
 Born           1   2.5930931731189676E-002
 Born           2   5.1409938867914140E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7624383711494609     
 Born           1   2.5930931731193610E-002
 Born           2   5.1409938883989152E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7626676429368717     
 Born           1   2.6755189760985086E-002
 Born           2   5.4922016221220175E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.610586950724890     
 Born           1   2.1449441353510370E-002
 Born           2   3.2964489230677337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0078864244838126     
 Born           1   2.6935691796459604E-002
 Born           2   5.5663655538451063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7210201878723086     
 Born           1   2.6099910799721283E-002
 Born           2   5.2089552469602498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7207673253507703     
 Born           1   2.6099910799687886E-002
 Born           2   5.2089552507697975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4382162542471564     
 Born           1   2.6099910799693617E-002
 Born           2   5.2089552494545606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7209979163703846     
 Born           1   2.6935691796468160E-002
 Born           2   5.5663655534354954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4417652571360087     
 Born           1   2.6099910799676919E-002
 Born           2   5.2089552495661785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4415123946141399     
 Born           1   2.6099910799673859E-002
 Born           2   5.2089552497153566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4417652415799802     
 Born           1   2.6935691796474936E-002
 Born           2   5.5663655527315364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7210201878724591     
 Born           1   2.6099910799688385E-002
 Born           2   5.2089552510846843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4382162542472843     
 Born           1   2.6099910799686047E-002
 Born           2   5.2089552478433732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7207673253509137     
 Born           1   2.6099910799698520E-002
 Born           2   5.2089552471893899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7209979163704578     
 Born           1   2.6935691796487391E-002
 Born           2   5.5663655527028132E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.4408523585694     
 Born           1   2.1449441353510370E-002
 Born           2   3.2964489230677337E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3875989142941041     
 Born           1   2.6935691796459604E-002
 Born           2   5.5663655538451063E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7210201878723086     
 Born           1   2.6099910799721283E-002
 Born           2   5.2089552469602498E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7207673253507703     
 Born           1   2.6099910799687886E-002
 Born           2   5.2089552507697975E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4382162542471564     
 Born           1   2.6099910799693617E-002
 Born           2   5.2089552494545606E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7209979163703846     
 Born           1   2.6935691796468160E-002
 Born           2   5.5663655534354954E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4417652571360087     
 Born           1   2.6099910799676919E-002
 Born           2   5.2089552495661785E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4415123946141399     
 Born           1   2.6099910799673859E-002
 Born           2   5.2089552497153566E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4417652415799802     
 Born           1   2.6935691796474936E-002
 Born           2   5.5663655527315364E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7210201878724591     
 Born           1   2.6099910799688385E-002
 Born           2   5.2089552510846843E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4382162542472843     
 Born           1   2.6099910799686047E-002
 Born           2   5.2089552478433732E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7207673253509137     
 Born           1   2.6099910799698520E-002
 Born           2   5.2089552471893899E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7209979163704578     
 Born           1   2.6935691796487391E-002
 Born           2   5.5663655527028132E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.204383457595661     
 Born           1   2.1600519984227570E-002
 Born           2   3.3415952555476328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1520282300311218     
 Born           1   2.7164912593602829E-002
 Born           2   5.6566017467124623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6991749262383320     
 Born           1   2.6315133672428846E-002
 Born           2   5.2917167353561803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6757211739212834     
 Born           1   2.6315133672413591E-002
 Born           2   5.2917167385969399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4023835037136596     
 Born           1   2.6315133672416197E-002
 Born           2   5.2917167400793607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7032085876215373     
 Born           1   2.7164912593599051E-002
 Born           2   5.6566017465147852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3516743307656531     
 Born           1   2.6315133672414951E-002
 Born           2   5.2917167384132408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4023835037116221     
 Born           1   2.6315133672427111E-002
 Born           2   5.2917167382197080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3516743157779345     
 Born           1   2.7164912593605154E-002
 Born           2   5.6566017456222388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6991749262385318     
 Born           1   2.6315133672432992E-002
 Born           2   5.2917167378898456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4023835037138133     
 Born           1   2.6315133672420065E-002
 Born           2   5.2917167374700676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6757211739214237     
 Born           1   2.6315133672428985E-002
 Born           2   5.2917167354198711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7032085876215737     
 Born           1   2.7164912593614358E-002
 Born           2   5.6566017458134988E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.8449068443842     
 Born           1   2.1600519984227570E-002
 Born           2   3.3415952555476328E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5275379254115471     
 Born           1   2.7164912593602829E-002
 Born           2   5.6566017467124623E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6991749262383320     
 Born           1   2.6315133672428846E-002
 Born           2   5.2917167353561803E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6757211739212834     
 Born           1   2.6315133672413591E-002
 Born           2   5.2917167385969399E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4023835037136596     
 Born           1   2.6315133672416197E-002
 Born           2   5.2917167400793607E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7032085876215373     
 Born           1   2.7164912593599051E-002
 Born           2   5.6566017465147852E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3516743307656531     
 Born           1   2.6315133672414951E-002
 Born           2   5.2917167384132408E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4023835037116221     
 Born           1   2.6315133672427111E-002
 Born           2   5.2917167382197080E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3516743157779345     
 Born           1   2.7164912593605154E-002
 Born           2   5.6566017456222388E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6991749262385318     
 Born           1   2.6315133672432992E-002
 Born           2   5.2917167378898456E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4023835037138133     
 Born           1   2.6315133672420065E-002
 Born           2   5.2917167374700676E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6757211739214237     
 Born           1   2.6315133672428985E-002
 Born           2   5.2917167354198711E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7032085876215737     
 Born           1   2.7164912593614358E-002
 Born           2   5.6566017458134988E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.520783208971512     
 Born           1   2.1793050718359193E-002
 Born           2   3.3964062663590410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3236616423094700     
 Born           1   2.7451998038125130E-002
 Born           2   5.7652734556220554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7130196595078879     
 Born           1   2.6585387486169530E-002
 Born           2   5.3914690499299048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6279854619173548     
 Born           1   2.6585387486150365E-002
 Born           2   5.3914690531495393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4301406475078844     
 Born           1   2.6585387486177857E-002
 Born           2   5.3914690509139504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7171209993918346     
 Born           1   2.7451998038127777E-002
 Born           2   5.7652734544948598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2562043054993604     
 Born           1   2.6585387486174922E-002
 Born           2   5.3914690509911720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4301406475058318     
 Born           1   2.6585387486167487E-002
 Born           2   5.3914690512458118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2562042911075615     
 Born           1   2.7451998038123954E-002
 Born           2   5.7652734540836856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7130196595080931     
 Born           1   2.6585387486185438E-002
 Born           2   5.3914690510291990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4301406475080434     
 Born           1   2.6585387486160867E-002
 Born           2   5.3914690500872503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6279854619174934     
 Born           1   2.6585387486175754E-002
 Born           2   5.3914690500886455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7171209993918688     
 Born           1   2.7451998038144406E-002
 Born           2   5.7652734519547998E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.8142246559189     
 Born           1   2.1793050718359193E-002
 Born           2   3.3964062663590410E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6942220999816877     
 Born           1   2.7451998038125130E-002
 Born           2   5.7652734556220554E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7130196595078879     
 Born           1   2.6585387486169530E-002
 Born           2   5.3914690499299048E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6279854619173548     
 Born           1   2.6585387486150365E-002
 Born           2   5.3914690531495393E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4301406475078844     
 Born           1   2.6585387486177857E-002
 Born           2   5.3914690509139504E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7171209993918346     
 Born           1   2.7451998038127777E-002
 Born           2   5.7652734544948598E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2562043054993604     
 Born           1   2.6585387486174922E-002
 Born           2   5.3914690509911720E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4301406475058318     
 Born           1   2.6585387486167487E-002
 Born           2   5.3914690512458118E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2562042911075615     
 Born           1   2.7451998038123954E-002
 Born           2   5.7652734540836856E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7130196595080931     
 Born           1   2.6585387486185438E-002
 Born           2   5.3914690510291990E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4301406475080434     
 Born           1   2.6585387486160867E-002
 Born           2   5.3914690500872503E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6279854619174934     
 Born           1   2.6585387486175754E-002
 Born           2   5.3914690500886455E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7171209993918688     
 Born           1   2.7451998038144406E-002
 Born           2   5.7652734519547998E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.621747525158611     
 Born           1   2.2034564452623220E-002
 Born           2   3.4623372613702517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5254375338640855     
 Born           1   2.7806934237231490E-002
 Born           2   5.8950406017583449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316535391167838     
 Born           1   2.6920254261223683E-002
 Born           2   5.5106752711562802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5781576265694621     
 Born           1   2.6920254261212792E-002
 Born           2   5.5106752697893811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4674896506406609     
 Born           1   2.6920254261216872E-002
 Born           2   5.5106752704723580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7358361244713065     
 Born           1   2.7806934237220929E-002
 Born           2   5.8950406017649639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1565500171896552     
 Born           1   2.6920254261224713E-002
 Born           2   5.5106752684023565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4674896506385942     
 Born           1   2.6920254261223034E-002
 Born           2   5.5106752693081085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1565500034119509     
 Born           1   2.7806934237207603E-002
 Born           2   5.8950406011364885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7316535391169889     
 Born           1   2.6920254261221570E-002
 Born           2   5.5106752706496135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4674896506408261     
 Born           1   2.6920254261223686E-002
 Born           2   5.5106752700980162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5781576265695887     
 Born           1   2.6920254261219467E-002
 Born           2   5.5106752707566649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7358361244713429     
 Born           1   2.7806934237179049E-002
 Born           2   5.8950406035723588E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.67005824543730     
 Born           1   2.2034564452623220E-002
 Born           2   3.4623372613702517E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8900959395234507     
 Born           1   2.7806934237231490E-002
 Born           2   5.8950406017583449E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7316535391167838     
 Born           1   2.6920254261223683E-002
 Born           2   5.5106752711562802E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5781576265694621     
 Born           1   2.6920254261212792E-002
 Born           2   5.5106752697893811E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4674896506406609     
 Born           1   2.6920254261216872E-002
 Born           2   5.5106752704723580E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7358361244713065     
 Born           1   2.7806934237220929E-002
 Born           2   5.8950406017649639E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1565500171896552     
 Born           1   2.6920254261224713E-002
 Born           2   5.5106752684023565E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4674896506385942     
 Born           1   2.6920254261223034E-002
 Born           2   5.5106752693081085E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1565500034119509     
 Born           1   2.7806934237207603E-002
 Born           2   5.8950406011364885E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7316535391169889     
 Born           1   2.6920254261221570E-002
 Born           2   5.5106752706496135E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4674896506408261     
 Born           1   2.6920254261223686E-002
 Born           2   5.5106752700980162E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5781576265695887     
 Born           1   2.6920254261219467E-002
 Born           2   5.5106752707566649E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7358361244713429     
 Born           1   2.7806934237179049E-002
 Born           2   5.8950406035723588E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.611794229131743     
 Born           1   2.2332821654152915E-002
 Born           2   3.5409469825272036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7589435682842494     
 Born           1   2.8240165824825685E-002
 Born           2   6.0487940936747984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7559467924104331     
 Born           1   2.7329739101485055E-002
 Born           2   5.6520087970283477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5266519645062635     
 Born           1   2.7329739101498982E-002
 Born           2   5.6520087959856386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5161728417392766     
 Born           1   2.7329739101519056E-002
 Born           2   5.6520087965133557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7602260642216438     
 Born           1   2.8240165824818107E-002
 Born           2   6.0487940943421553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0535400118911724     
 Born           1   2.7329739101505539E-002
 Born           2   5.6520087958936217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5161728417371716     
 Born           1   2.7329739101504425E-002
 Born           2   5.6520087965386156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0535399987376080     
 Born           1   2.8240165824819495E-002
 Born           2   6.0487940955014025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7559467924106431     
 Born           1   2.7329739101513494E-002
 Born           2   5.6520087960897722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5161728417394364     
 Born           1   2.7329739101501844E-002
 Born           2   5.6520087970361967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5266519645063910     
 Born           1   2.7329739101477585E-002
 Born           2   5.6520087988134330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7602260642216816     
 Born           1   2.8240165824831086E-002
 Born           2   6.0487940941260047E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.71230213931540     
 Born           1   2.2332821654152915E-002
 Born           2   3.5409469825272036E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1164224521054527     
 Born           1   2.8240165824825685E-002
 Born           2   6.0487940936747984E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7559467924104331     
 Born           1   2.7329739101485055E-002
 Born           2   5.6520087970283477E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5266519645062635     
 Born           1   2.7329739101498982E-002
 Born           2   5.6520087959856386E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5161728417392766     
 Born           1   2.7329739101519056E-002
 Born           2   5.6520087965133557E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7602260642216438     
 Born           1   2.8240165824818107E-002
 Born           2   6.0487940943421553E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0535400118911724     
 Born           1   2.7329739101505539E-002
 Born           2   5.6520087958936217E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5161728417371716     
 Born           1   2.7329739101504425E-002
 Born           2   5.6520087965386156E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0535399987376080     
 Born           1   2.8240165824819495E-002
 Born           2   6.0487940955014025E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7559467924106431     
 Born           1   2.7329739101513494E-002
 Born           2   5.6520087960897722E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5161728417394364     
 Born           1   2.7329739101501844E-002
 Born           2   5.6520087970361967E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5266519645063910     
 Born           1   2.7329739101477585E-002
 Born           2   5.6520087988134330E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7602260642216816     
 Born           1   2.8240165824831086E-002
 Born           2   6.0487940941260047E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.640445452392065     
 Born           1   2.2695199875442801E-002
 Born           2   3.6338037029749137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0231896799946618     
 Born           1   2.8761877100564163E-002
 Born           2   6.2295094656110924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7867099713421055     
 Born           1   2.7823573510115673E-002
 Born           2   5.8182162241167549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4735665350288518     
 Born           1   2.7823573510109716E-002
 Born           2   5.8182162244457777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5778132146811794     
 Born           1   2.7823573510106961E-002
 Born           2   5.8182162236788978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7911032606698161     
 Born           1   2.8761877100574752E-002
 Born           2   6.2295094649971792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9473703422908821     
 Born           1   2.7823573510100553E-002
 Born           2   5.8182162224174523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5778132146790398     
 Born           1   2.7823573510101174E-002
 Born           2   5.8182162232494365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9473703297654339     
 Born           1   2.8761877100575102E-002
 Born           2   6.2295094644802032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7867099713423182     
 Born           1   2.7823573510112470E-002
 Born           2   5.8182162239686109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5778132146813393     
 Born           1   2.7823573510103734E-002
 Born           2   5.8182162229742463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4735665350289704     
 Born           1   2.7823573510117626E-002
 Born           2   5.8182162249600629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7911032606698543     
 Born           1   2.8761877100586891E-002
 Born           2   6.2295094650917189E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.19407910448933     
 Born           1   2.2695199875442801E-002
 Born           2   3.6338037029749137E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3717211250016890     
 Born           1   2.8761877100564163E-002
 Born           2   6.2295094656110924E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7867099713421055     
 Born           1   2.7823573510115673E-002
 Born           2   5.8182162241167549E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4735665350288518     
 Born           1   2.7823573510109716E-002
 Born           2   5.8182162244457777E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5778132146811794     
 Born           1   2.7823573510106961E-002
 Born           2   5.8182162236788978E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7911032606698161     
 Born           1   2.8761877100574752E-002
 Born           2   6.2295094649971792E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9473703422908821     
 Born           1   2.7823573510100553E-002
 Born           2   5.8182162224174523E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5778132146790398     
 Born           1   2.7823573510101174E-002
 Born           2   5.8182162232494365E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9473703297654339     
 Born           1   2.8761877100575102E-002
 Born           2   6.2295094644802032E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7867099713423182     
 Born           1   2.7823573510112470E-002
 Born           2   5.8182162239686109E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5778132146813393     
 Born           1   2.7823573510103734E-002
 Born           2   5.8182162229742463E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4735665350289704     
 Born           1   2.7823573510117626E-002
 Born           2   5.8182162249600629E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7911032606698543     
 Born           1   2.8761877100586891E-002
 Born           2   6.2295094650917189E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.886120597455957     
 Born           1   2.3127622644338354E-002
 Born           2   3.7423081835063808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3120589748733824     
 Born           1   2.9380711900381669E-002
 Born           2   6.4399609890902515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8245735870360020     
 Born           1   2.8409978709417451E-002
 Born           2   6.0118506116673442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4516007836130318     
 Born           1   2.8409978709422499E-002
 Born           2   6.0118506096991588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6536734929210066     
 Born           1   2.8409978709435391E-002
 Born           2   6.0118506091105522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8290999262770438     
 Born           1   2.9380711900386752E-002
 Born           2   6.4399609885696949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8998689223486700     
 Born           1   2.8409978709426072E-002
 Born           2   6.0118506100094609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6536734929188315     
 Born           1   2.8409978709424598E-002
 Born           2   6.0118506105991984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8999330086828250     
 Born           1   2.9380711900397715E-002
 Born           2   6.4399609891477996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8245735870362210     
 Born           1   2.8409978709436279E-002
 Born           2   6.0118506084922948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6536734929211780     
 Born           1   2.8409978709407726E-002
 Born           2   6.0118506112790582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4516007836127223     
 Born           1   2.8409978709429608E-002
 Born           2   6.0118506121276267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8290999262770793     
 Born           1   2.9380711900386998E-002
 Born           2   6.4399609886949568E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.28584146044898     
 Born           1   2.3127622644338354E-002
 Born           2   3.7423081835063808E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6491738802642697     
 Born           1   2.9380711900381669E-002
 Born           2   6.4399609890902515E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8245735870360020     
 Born           1   2.8409978709417451E-002
 Born           2   6.0118506116673442E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4516007836130318     
 Born           1   2.8409978709422499E-002
 Born           2   6.0118506096991588E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6536734929210066     
 Born           1   2.8409978709435391E-002
 Born           2   6.0118506091105522E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8290999262770438     
 Born           1   2.9380711900386752E-002
 Born           2   6.4399609885696949E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8998689223486700     
 Born           1   2.8409978709426072E-002
 Born           2   6.0118506100094609E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6536734929188315     
 Born           1   2.8409978709424598E-002
 Born           2   6.0118506105991984E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8999330086828250     
 Born           1   2.9380711900397715E-002
 Born           2   6.4399609891477996E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8245735870362210     
 Born           1   2.8409978709436279E-002
 Born           2   6.0118506084922948E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6536734929211780     
 Born           1   2.8409978709407726E-002
 Born           2   6.0118506112790582E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4516007836127223     
 Born           1   2.8409978709429608E-002
 Born           2   6.0118506121276267E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8290999262770793     
 Born           1   2.9380711900386998E-002
 Born           2   6.4399609886949568E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.501686382296224     
 Born           1   2.3632771292787479E-002
 Born           2   3.8673823148223561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6106615335603118     
 Born           1   3.0101608027360484E-002
 Born           2   6.6822079817223501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8697921974220737     
 Born           1   2.9093578323956863E-002
 Born           2   6.2347933833318051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4909222694287063     
 Born           1   2.9093578323967976E-002
 Born           2   6.2347933805346570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7442639457442679     
 Born           1   2.9093578323964711E-002
 Born           2   6.2347933813705416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8744717725619764     
 Born           1   3.0101608027347990E-002
 Born           2   6.6822079820837675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9784089699637963     
 Born           1   2.9093578323926322E-002
 Born           2   6.2347933837180602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7442639457420457     
 Born           1   2.9093578323942902E-002
 Born           2   6.2347933817522675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9784754676946523     
 Born           1   3.0101608027352834E-002
 Born           2   6.6822079805625505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8697921974222984     
 Born           1   2.9093578323969936E-002
 Born           2   6.2347933806292496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7442639457444393     
 Born           1   2.9093578323925062E-002
 Born           2   6.2347933837251333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4909222694283852     
 Born           1   2.9093578323962796E-002
 Born           2   6.2347933835958286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8744717725620070     
 Born           1   3.0101608027369428E-002
 Born           2   6.6822079791231895E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   944.02484299962919     
 Born           1   2.3632771292787479E-002
 Born           2   3.8673823148223561E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9329744463218326     
 Born           1   3.0101608027360484E-002
 Born           2   6.6822079817223501E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8697921974220737     
 Born           1   2.9093578323956863E-002
 Born           2   6.2347933833318051E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4909222694287063     
 Born           1   2.9093578323967976E-002
 Born           2   6.2347933805346570E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7442639457442679     
 Born           1   2.9093578323964711E-002
 Born           2   6.2347933813705416E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8744717725619764     
 Born           1   3.0101608027347990E-002
 Born           2   6.6822079820837675E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9784089699637963     
 Born           1   2.9093578323926322E-002
 Born           2   6.2347933837180602E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7442639457420457     
 Born           1   2.9093578323942902E-002
 Born           2   6.2347933817522675E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9784754676946523     
 Born           1   3.0101608027352834E-002
 Born           2   6.6822079805625505E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8697921974222984     
 Born           1   2.9093578323969936E-002
 Born           2   6.2347933806292496E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7442639457444393     
 Born           1   2.9093578323925062E-002
 Born           2   6.2347933837251333E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4909222694283852     
 Born           1   2.9093578323962796E-002
 Born           2   6.2347933835958286E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8744717725620070     
 Born           1   3.0101608027369428E-002
 Born           2   6.6822079791231895E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.110762895503566     
 Born           1   2.4207264125814285E-002
 Born           2   4.0089572074502314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8916726530798940     
 Born           1   3.0922339911521376E-002
 Born           2   6.9567356533749321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9219414337979477     
 Born           1   2.9872072150579482E-002
 Born           2   6.4874562928178995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5362675433369133     
 Born           1   2.9872072150587084E-002
 Born           2   6.4874562904557008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8487358519538351     
 Born           1   2.9872072150590744E-002
 Born           2   6.4874562921251092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9267944472267553     
 Born           1   3.0922339911514357E-002
 Born           2   6.9567356532934665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0689830030943206     
 Born           1   2.9872072150574417E-002
 Born           2   6.4874562925601277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8487358519515569     
 Born           1   2.9872072150568443E-002
 Born           2   6.4874562933755724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0690522250778232     
 Born           1   3.0922339911522875E-002
 Born           2   6.9567356518894586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9219414337981813     
 Born           1   2.9872072150588465E-002
 Born           2   6.4874562915808235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8487358519540074     
 Born           1   2.9872072150568287E-002
 Born           2   6.4874562940143030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5362675433365753     
 Born           1   2.9872072150578188E-002
 Born           2   6.4874562920945699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9267944472267886     
 Born           1   3.0922339911515360E-002
 Born           2   6.9567356533549205E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.24586594142022     
 Born           1   2.4207264125814285E-002
 Born           2   4.0089572074502314E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1947834987956059     
 Born           1   3.0922339911521376E-002
 Born           2   6.9567356533749321E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9219414337979477     
 Born           1   2.9872072150579482E-002
 Born           2   6.4874562928178995E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5362675433369133     
 Born           1   2.9872072150587084E-002
 Born           2   6.4874562904557008E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8487358519538351     
 Born           1   2.9872072150590744E-002
 Born           2   6.4874562921251092E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9267944472267553     
 Born           1   3.0922339911514357E-002
 Born           2   6.9567356532934665E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0689830030943206     
 Born           1   2.9872072150574417E-002
 Born           2   6.4874562925601277E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8487358519515569     
 Born           1   2.9872072150568443E-002
 Born           2   6.4874562933755724E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0690522250778232     
 Born           1   3.0922339911522875E-002
 Born           2   6.9567356518894586E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9219414337981813     
 Born           1   2.9872072150588465E-002
 Born           2   6.4874562915808235E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8487358519540074     
 Born           1   2.9872072150568287E-002
 Born           2   6.4874562940143030E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5362675433365753     
 Born           1   2.9872072150578188E-002
 Born           2   6.4874562920945699E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9267944472267886     
 Born           1   3.0922339911515360E-002
 Born           2   6.9567356533549205E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.657804117359639     
 Born           1   2.4837552321711125E-002
 Born           2   4.1651978293667502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1151274010020877     
 Born           1   3.1828415195670867E-002
 Born           2   7.2611310271685555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9794847508769289     
 Born           1   3.0731335113677715E-002
 Born           2   6.7675535376194120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5863033651157994     
 Born           1   3.0731335113666824E-002
 Born           2   6.7675535392251398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9640141063783085     
 Born           1   3.0731335113665239E-002
 Born           2   6.7675535404385193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9845293906116712     
 Born           1   3.1828415195685057E-002
 Born           2   7.2611310263639785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1689261441466323     
 Born           1   3.0731335113662352E-002
 Born           2   6.7675535385399539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9640141063759682     
 Born           1   3.0731335113659618E-002
 Born           2   6.7675535387590196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1689983758974707     
 Born           1   3.1828415195690074E-002
 Born           2   7.2611310276966229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9794847508771691     
 Born           1   3.0731335113676591E-002
 Born           2   6.7675535397885902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9640141063784871     
 Born           1   3.0731335113667102E-002
 Born           2   6.7675535378903609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5863033651154539     
 Born           1   3.0731335113662512E-002
 Born           2   6.7675535388655628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9845293906116965     
 Born           1   3.1828415195674496E-002
 Born           2   7.2611310283405089E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.49328107594420     
 Born           1   2.4837552321711125E-002
 Born           2   4.1651978293667502E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3938642530909835     
 Born           1   3.1828415195670867E-002
 Born           2   7.2611310271685555E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9794847508769289     
 Born           1   3.0731335113677715E-002
 Born           2   6.7675535376194120E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5863033651157994     
 Born           1   3.0731335113666824E-002
 Born           2   6.7675535392251398E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9640141063783085     
 Born           1   3.0731335113665239E-002
 Born           2   6.7675535404385193E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9845293906116712     
 Born           1   3.1828415195685057E-002
 Born           2   7.2611310263639785E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1689261441466323     
 Born           1   3.0731335113662352E-002
 Born           2   6.7675535385399539E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9640141063759682     
 Born           1   3.0731335113659618E-002
 Born           2   6.7675535387590196E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1689983758974707     
 Born           1   3.1828415195690074E-002
 Born           2   7.2611310276966229E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9794847508771691     
 Born           1   3.0731335113676591E-002
 Born           2   6.7675535397885902E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9640141063784871     
 Born           1   3.0731335113667102E-002
 Born           2   6.7675535378903609E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5863033651154539     
 Born           1   3.0731335113662512E-002
 Born           2   6.7675535388655628E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9845293906116965     
 Born           1   3.1828415195674496E-002
 Born           2   7.2611310283405089E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   39.102867318256102     
 Born           1   2.5494694781920461E-002
 Born           2   4.3314648084576848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7777858152828072     
 Born           1   3.2786421517160609E-002
 Born           2   7.5882661543974958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0392313420589412     
 Born           1   3.1639041990112665E-002
 Born           2   7.0684201120743055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6382601377561858     
 Born           1   3.1639041990126938E-002
 Born           2   7.0684201110303191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0837118469459535     
 Born           1   3.1639041990133544E-002
 Born           2   7.0684201102227701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0444805474787118     
 Born           1   3.2786421517155058E-002
 Born           2   7.5882661535422026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2727031320112134     
 Born           1   3.1639041990118785E-002
 Born           2   7.0684201107727249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0837118469435527     
 Born           1   3.1639041990119597E-002
 Born           2   7.0684201118857587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2727785840753185     
 Born           1   3.2786421517164113E-002
 Born           2   7.5882661531862549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0392313420591850     
 Born           1   3.1639041990129020E-002
 Born           2   7.0684201107161390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0837118469461426     
 Born           1   3.1639041990119118E-002
 Born           2   7.0684201114546257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6382601377558164     
 Born           1   3.1639041990114705E-002
 Born           2   7.0684201117540932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0444805474787446     
 Born           1   3.2786421517157070E-002
 Born           2   7.5882661541547199E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.93088782371626     
 Born           1   2.5494694781920461E-002
 Born           2   4.3314648084576848E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7777858152828072     
 Born           1   3.2786421517160609E-002
 Born           2   7.5882661543974958E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0392313420589412     
 Born           1   3.1639041990112665E-002
 Born           2   7.0684201120743055E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6382601377561858     
 Born           1   3.1639041990126938E-002
 Born           2   7.0684201110303191E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0837118469459535     
 Born           1   3.1639041990133544E-002
 Born           2   7.0684201102227701E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0444805474787118     
 Born           1   3.2786421517155058E-002
 Born           2   7.5882661535422026E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2727031320112134     
 Born           1   3.1639041990118785E-002
 Born           2   7.0684201107727249E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0837118469435527     
 Born           1   3.1639041990119597E-002
 Born           2   7.0684201118857587E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2727785840753185     
 Born           1   3.2786421517164113E-002
 Born           2   7.5882661531862549E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0392313420591850     
 Born           1   3.1639041990129020E-002
 Born           2   7.0684201107161390E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0837118469461426     
 Born           1   3.1639041990119118E-002
 Born           2   7.0684201114546257E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6382601377558164     
 Born           1   3.1639041990114705E-002
 Born           2   7.0684201117540932E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0444805474787446     
 Born           1   3.2786421517157070E-002
 Born           2   7.5882661541547199E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   46.188612447184887     
 Born           1   2.6129287636811844E-002
 Born           2   4.4992078361535494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6146744239470134     
 Born           1   3.3737198908815200E-002
 Born           2   7.9242645254351237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0958224738933153     
 Born           1   3.2538151061473279E-002
 Born           2   7.3771348065128188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6874856262239821     
 Born           1   3.2538151061464397E-002
 Born           2   7.3771348063170566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1971018161235323     
 Born           1   3.2538151061484735E-002
 Born           2   7.3771348050098964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1012793939461019     
 Born           1   3.3737198908804396E-002
 Born           2   7.9242645259116129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3710166601020841     
 Born           1   3.2538151061461365E-002
 Born           2   7.3771348062638209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1971018161210640     
 Born           1   3.2538151061466784E-002
 Born           2   7.3771348058729918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3710954004602911     
 Born           1   3.3737198908803924E-002
 Born           2   7.9242645244810515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0958224738935636     
 Born           1   3.2538151061481516E-002
 Born           2   7.3771348061145127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1971018161237170     
 Born           1   3.2538151061460109E-002
 Born           2   7.3771348059972210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6874856262235993     
 Born           1   3.2538151061473078E-002
 Born           2   7.3771348061809662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1012793939461352     
 Born           1   3.3737198908815755E-002
 Born           2   7.9242645239194443E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.29961076711538     
 Born           1   2.6129287636811844E-002
 Born           2   4.4992078361535494E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6146744239470134     
 Born           1   3.3737198908815200E-002
 Born           2   7.9242645254351237E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0958224738933153     
 Born           1   3.2538151061473279E-002
 Born           2   7.3771348065128188E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6874856262239821     
 Born           1   3.2538151061464397E-002
 Born           2   7.3771348063170566E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1971018161235323     
 Born           1   3.2538151061484735E-002
 Born           2   7.3771348050098964E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1012793939461019     
 Born           1   3.3737198908804396E-002
 Born           2   7.9242645259116129E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3710166601020841     
 Born           1   3.2538151061461365E-002
 Born           2   7.3771348062638209E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1971018161210640     
 Born           1   3.2538151061466784E-002
 Born           2   7.3771348058729918E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3710954004602911     
 Born           1   3.3737198908803924E-002
 Born           2   7.9242645244810515E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0958224738935636     
 Born           1   3.2538151061481516E-002
 Born           2   7.3771348061145127E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1971018161237170     
 Born           1   3.2538151061460109E-002
 Born           2   7.3771348059972210E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6874856262235993     
 Born           1   3.2538151061473078E-002
 Born           2   7.3771348061809662E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1012793939461352     
 Born           1   3.3737198908815755E-002
 Born           2   7.9242645239194443E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   53.406290483301312     
 Born           1   2.6669833306628130E-002
 Born           2   4.6553652236068289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4715255149285156     
 Born           1   3.4592621024011984E-002
 Born           2   8.2471503774487421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1415878741875951     
 Born           1   3.3343892286108359E-002
 Born           2   7.6732848380325338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7273198017084814     
 Born           1   3.3343892286098263E-002
 Born           2   7.6732848371196193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2888283524022723     
 Born           1   3.3343892286117949E-002
 Born           2   7.6732848359447819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1472405407968624     
 Born           1   3.4592621024003345E-002
 Born           2   8.2471503786523529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4505575568451796     
 Born           1   3.3343892286103238E-002
 Born           2   7.6732848366287048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2888283523997472     
 Born           1   3.3343892286103641E-002
 Born           2   7.6732848366879104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4506394306025676     
 Born           1   3.4592621024006794E-002
 Born           2   8.2471503779253126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1415878741878402     
 Born           1   3.3343892286111315E-002
 Born           2   7.6732848376132444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2888283524024606     
 Born           1   3.3343892286109206E-002
 Born           2   7.6732848382653202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7273198017080782     
 Born           1   3.3343892286109351E-002
 Born           2   7.6732848368647302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1472405407968980     
 Born           1   3.4592621024013497E-002
 Born           2   8.2471503773284499E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.01316922705826     
 Born           1   2.6669833306628130E-002
 Born           2   4.6553652236068289E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4715255149285156     
 Born           1   3.4592621024011984E-002
 Born           2   8.2471503774487421E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1415878741875951     
 Born           1   3.3343892286108359E-002
 Born           2   7.6732848380325338E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7273198017084814     
 Born           1   3.3343892286098263E-002
 Born           2   7.6732848371196193E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2888283524022723     
 Born           1   3.3343892286117949E-002
 Born           2   7.6732848359447819E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1472405407968624     
 Born           1   3.4592621024003345E-002
 Born           2   8.2471503786523529E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4505575568451796     
 Born           1   3.3343892286103238E-002
 Born           2   7.6732848366287048E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2888283523997472     
 Born           1   3.3343892286103641E-002
 Born           2   7.6732848366879104E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4506394306025676     
 Born           1   3.4592621024006794E-002
 Born           2   8.2471503779253126E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1415878741878402     
 Born           1   3.3343892286111315E-002
 Born           2   7.6732848376132444E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2888283524024606     
 Born           1   3.3343892286109206E-002
 Born           2   7.6732848382653202E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7273198017080782     
 Born           1   3.3343892286109351E-002
 Born           2   7.6732848368647302E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1472405407968980     
 Born           1   3.4592621024013497E-002
 Born           2   8.2471503773284499E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.961444721776125     
 Born           1   2.7029862713855168E-002
 Born           2   4.7832830698912041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.270981769554215     
 Born           1   3.5242450258436961E-002
 Born           2   8.5278660698789901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1673180833199468     
 Born           1   3.3950467821157036E-002
 Born           2   7.9299346879250259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7497648738040477     
 Born           1   3.3950467821139391E-002
 Born           2   7.9299346877437080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3404529659241122     
 Born           1   3.3950467821148585E-002
 Born           2   7.9299346876427905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1731349577052641     
 Born           1   3.5242450258437558E-002
 Born           2   8.5278660694115702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4953441202832636     
 Born           1   3.3950467821130197E-002
 Born           2   7.9299346879199532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3404529659215498     
 Born           1   3.3950467821125666E-002
 Born           2   7.9299346888109384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4954286807782866     
 Born           1   3.5242450258435573E-002
 Born           2   8.5278660708310104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1673180833201897     
 Born           1   3.3950467821136504E-002
 Born           2   7.9299346885950331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3404529659242996     
 Born           1   3.3950467821125339E-002
 Born           2   7.9299346891297968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7497648738036218     
 Born           1   3.3950467821152949E-002
 Born           2   7.9299346876061160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1731349577053005     
 Born           1   3.5242450258442692E-002
 Born           2   8.5278660698390237E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.49300940765636     
 Born           1   2.7029862713855168E-002
 Born           2   4.7832830698912041E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.270981769554215     
 Born           1   3.5242450258436961E-002
 Born           2   8.5278660698789901E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1673180833199468     
 Born           1   3.3950467821157036E-002
 Born           2   7.9299346879250259E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7497648738040477     
 Born           1   3.3950467821139391E-002
 Born           2   7.9299346877437080E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3404529659241122     
 Born           1   3.3950467821148585E-002
 Born           2   7.9299346876427905E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1731349577052641     
 Born           1   3.5242450258437558E-002
 Born           2   8.5278660694115702E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4953441202832636     
 Born           1   3.3950467821130197E-002
 Born           2   7.9299346879199532E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3404529659215498     
 Born           1   3.3950467821125666E-002
 Born           2   7.9299346888109384E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4954286807782866     
 Born           1   3.5242450258435573E-002
 Born           2   8.5278660708310104E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1673180833201897     
 Born           1   3.3950467821136504E-002
 Born           2   7.9299346885950331E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3404529659242996     
 Born           1   3.3950467821125339E-002
 Born           2   7.9299346891297968E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7497648738036218     
 Born           1   3.3950467821152949E-002
 Born           2   7.9299346876061160E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1731349577053005     
 Born           1   3.5242450258442692E-002
 Born           2   8.5278660698390237E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   64.856738423859667     
 Born           1   2.7128125386968936E-002
 Born           2   4.8661155948046537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.918534458341963     
 Born           1   3.5577273709324467E-002
 Born           2   8.7354543892141588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1644011983592040     
 Born           1   3.4253197753595727E-002
 Born           2   8.1184578996218294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7473401263109367     
 Born           1   3.4253197753578213E-002
 Born           2   8.1184579009756984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3347315128192063     
 Born           1   3.4253197753591640E-002
 Born           2   8.1184578992674891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1703304033829580     
 Born           1   3.5577273709319124E-002
 Born           2   8.7354543888740717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4904290458354579     
 Born           1   3.4253197753583854E-002
 Born           2   8.1184578998640198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3347315128166253     
 Born           1   3.4253197753580947E-002
 Born           2   8.1184578999253342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4905155389398921     
 Born           1   3.5577273709331690E-002
 Born           2   8.7354543884682331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1644011983594393     
 Born           1   3.4253197753603845E-002
 Born           2   8.1184578993009110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3347315128193928     
 Born           1   3.4253197753578539E-002
 Born           2   8.1184578999133429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7473401263104940     
 Born           1   3.4253197753597246E-002
 Born           2   8.1184578991128846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1703304033830029     
 Born           1   3.5577273709319124E-002
 Born           2   8.7354543888407311E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   821.76287498501176     
 Born           1   2.7128125386968936E-002
 Born           2   4.8661155948046537E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.918534458341963     
 Born           1   3.5577273709324467E-002
 Born           2   8.7354543892141588E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1644011983592040     
 Born           1   3.4253197753595727E-002
 Born           2   8.1184578996218294E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7473401263109367     
 Born           1   3.4253197753578213E-002
 Born           2   8.1184579009756984E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3347315128192063     
 Born           1   3.4253197753591640E-002
 Born           2   8.1184578992674891E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1703304033829580     
 Born           1   3.5577273709319124E-002
 Born           2   8.7354543888740717E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4904290458354579     
 Born           1   3.4253197753583854E-002
 Born           2   8.1184578998640198E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3347315128166253     
 Born           1   3.4253197753580947E-002
 Born           2   8.1184578999253342E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4905155389398921     
 Born           1   3.5577273709331690E-002
 Born           2   8.7354543884682331E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1644011983594393     
 Born           1   3.4253197753603845E-002
 Born           2   8.1184578993009110E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3347315128193928     
 Born           1   3.4253197753578539E-002
 Born           2   8.1184578999133429E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7473401263104940     
 Born           1   3.4253197753597246E-002
 Born           2   8.1184578991128846E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1703304033830029     
 Born           1   3.5577273709319124E-002
 Born           2   8.7354543888407311E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   67.140421918703311     
 Born           1   2.6918487865393761E-002
 Born           2   4.8923666694801571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.331563612775057     
 Born           1   3.5525230299810688E-002
 Born           2   8.8463183850448222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1280014437620824     
 Born           1   3.4183834372839360E-002
 Born           2   8.2171342675521473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7158418933107478     
 Born           1   3.4183834372823331E-002
 Born           2   8.2171342687258571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2619776573514292     
 Born           1   3.4183834372827945E-002
 Born           2   8.2171342693295504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1339763170260952     
 Born           1   3.5525230299816260E-002
 Born           2   8.8463183843966522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4274148303070460     
 Born           1   3.4183834372823178E-002
 Born           2   8.2171342690174926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2619776573488659     
 Born           1   3.4183834372831505E-002
 Born           2   8.2171342691108912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4275022720473389     
 Born           1   3.5525230299826460E-002
 Born           2   8.8463183843092073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1280014437622974     
 Born           1   3.4183834372839512E-002
 Born           2   8.2171342697389654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2619776573516130     
 Born           1   3.4183834372830527E-002
 Born           2   8.2171342686987114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7158418933102868     
 Born           1   3.4183834372834551E-002
 Born           2   8.2171342690400047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1339763170261516     
 Born           1   3.5525230299815615E-002
 Born           2   8.8463183840583107E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   786.10460963997502     
 Born           1   2.6918487865393761E-002
 Born           2   4.8923666694801571E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.331563612775057     
 Born           1   3.5525230299810688E-002
 Born           2   8.8463183850448222E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1280014437620824     
 Born           1   3.4183834372839360E-002
 Born           2   8.2171342675521473E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7158418933107478     
 Born           1   3.4183834372823331E-002
 Born           2   8.2171342687258571E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2619776573514292     
 Born           1   3.4183834372827945E-002
 Born           2   8.2171342693295504E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1339763170260952     
 Born           1   3.5525230299816260E-002
 Born           2   8.8463183843966522E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4274148303070460     
 Born           1   3.4183834372823178E-002
 Born           2   8.2171342690174926E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2619776573488659     
 Born           1   3.4183834372831505E-002
 Born           2   8.2171342691108912E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4275022720473389     
 Born           1   3.5525230299826460E-002
 Born           2   8.8463183843092073E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1280014437622974     
 Born           1   3.4183834372839512E-002
 Born           2   8.2171342697389654E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2619776573516130     
 Born           1   3.4183834372830527E-002
 Born           2   8.2171342686987114E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7158418933102868     
 Born           1   3.4183834372834551E-002
 Born           2   8.2171342690400047E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1339763170261516     
 Born           1   3.5525230299815615E-002
 Born           2   8.8463183840583107E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   66.243161909090205     
 Born           1   2.6414561611753606E-002
 Born           2   4.8609901831331036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.473904043893118     
 Born           1   3.5085864429153631E-002
 Born           2   8.8537051086634566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0597483416335578     
 Born           1   3.3742967591680856E-002
 Born           2   8.2199228016479847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6566794065285015     
 Born           1   3.3742967591670267E-002
 Born           2   8.2199228012403070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1254474582380452     
 Born           1   3.3742967591678996E-002
 Born           2   8.2199228008801730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0656992344757903     
 Born           1   3.5085864429153062E-002
 Born           2   8.8537051094779920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3091211321831597     
 Born           1   3.3742967591676991E-002
 Born           2   8.2199228007874818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1254474582355085     
 Born           1   3.3742967591680717E-002
 Born           2   8.2199228012506639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3092084805140631     
 Born           1   3.5085864429153478E-002
 Born           2   8.8537051093149537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0597483416337616     
 Born           1   3.3742967591691805E-002
 Born           2   8.2199228006006562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1254474582382139     
 Born           1   3.3742967591673535E-002
 Born           2   8.2199228017575555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6566794065280281     
 Born           1   3.3742967591693228E-002
 Born           2   8.2199228016727709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0656992344758569     
 Born           1   3.5085864429170395E-002
 Born           2   8.8537051085143788E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   746.35527045566050     
 Born           1   2.6414561611753606E-002
 Born           2   4.8609901831331036E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.473904043893118     
 Born           1   3.5085864429153631E-002
 Born           2   8.8537051086634566E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0597483416335578     
 Born           1   3.3742967591680856E-002
 Born           2   8.2199228016479847E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6566794065285015     
 Born           1   3.3742967591670267E-002
 Born           2   8.2199228012403070E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1254474582380452     
 Born           1   3.3742967591678996E-002
 Born           2   8.2199228008801730E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0656992344757903     
 Born           1   3.5085864429153062E-002
 Born           2   8.8537051094779920E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3091211321831597     
 Born           1   3.3742967591676991E-002
 Born           2   8.2199228007874818E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1254474582355085     
 Born           1   3.3742967591680717E-002
 Born           2   8.2199228012506639E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3092084805140631     
 Born           1   3.5085864429153478E-002
 Born           2   8.8537051093149537E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0597483416337616     
 Born           1   3.3742967591691805E-002
 Born           2   8.2199228006006562E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1254474582382139     
 Born           1   3.3742967591673535E-002
 Born           2   8.2199228017575555E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6566794065280281     
 Born           1   3.3742967591693228E-002
 Born           2   8.2199228016727709E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0656992344758569     
 Born           1   3.5085864429170395E-002
 Born           2   8.8537051085143788E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   62.224731355275544     
 Born           1   2.5691527612183476E-002
 Born           2   4.7826246689820385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.372506887299659     
 Born           1   3.4338534762420679E-002
 Born           2   8.7714402488132769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9680538825061813     
 Born           1   3.3007861203292209E-002
 Born           2   8.1398743922400009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5771516023856691     
 Born           1   3.3007861203285825E-002
 Born           2   8.1398743920113630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9419758779623137     
 Born           1   3.3007861203291682E-002
 Born           2   8.1398743919376223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9739221269167135     
 Born           1   3.4338534762416557E-002
 Born           2   8.7714402490417901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1501371010269041     
 Born           1   3.3007861203272419E-002
 Born           2   8.1398743925296794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9419758779598322     
 Born           1   3.3007861203282474E-002
 Born           2   8.1398743915082417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1502234629313124     
 Born           1   3.4338534762417702E-002
 Born           2   8.7714402493909167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9680538825063638     
 Born           1   3.3007861203292389E-002
 Born           2   8.1398743905655401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9419758779624638     
 Born           1   3.3007861203279060E-002
 Born           2   8.1398743913931035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5771516023851868     
 Born           1   3.3007861203289482E-002
 Born           2   8.1398743912598578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9739221269167819     
 Born           1   3.4338534762435313E-002
 Born           2   8.7714402481109185E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   705.53106894691393     
 Born           1   2.5691527612183476E-002
 Born           2   4.7826246689820385E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.372506887299659     
 Born           1   3.4338534762420679E-002
 Born           2   8.7714402488132769E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9680538825061813     
 Born           1   3.3007861203292209E-002
 Born           2   8.1398743922400009E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5771516023856691     
 Born           1   3.3007861203285825E-002
 Born           2   8.1398743920113630E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9419758779623137     
 Born           1   3.3007861203291682E-002
 Born           2   8.1398743919376223E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9739221269167135     
 Born           1   3.4338534762416557E-002
 Born           2   8.7714402490417901E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1501371010269041     
 Born           1   3.3007861203272419E-002
 Born           2   8.1398743925296794E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9419758779598322     
 Born           1   3.3007861203282474E-002
 Born           2   8.1398743915082417E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1502234629313124     
 Born           1   3.4338534762417702E-002
 Born           2   8.7714402493909167E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9680538825063638     
 Born           1   3.3007861203292389E-002
 Born           2   8.1398743905655401E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9419758779624638     
 Born           1   3.3007861203279060E-002
 Born           2   8.1398743913931035E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5771516023851868     
 Born           1   3.3007861203289482E-002
 Born           2   8.1398743912598578E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9739221269167819     
 Born           1   3.4338534762435313E-002
 Born           2   8.7714402481109185E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   55.715148235153045     
 Born           1   2.4862522132714393E-002
 Born           2   4.6759744930906237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.106496119788824     
 Born           1   3.3418061154198778E-002
 Born           2   8.6291959124324536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8656466575207826     
 Born           1   3.2108818517838505E-002
 Born           2   8.0046902584874461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4883072220826810     
 Born           1   3.2108818517820062E-002
 Born           2   8.0046902588945667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7370414898575151     
 Born           1   3.2108818517829069E-002
 Born           2   8.0046902592012157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8713949759173079     
 Born           1   3.3418061154201838E-002
 Born           2   8.6291959124281683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9725443647901937     
 Born           1   3.2108818517827077E-002
 Born           2   8.0046902587936017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7370414898550948     
 Born           1   3.2108818517829089E-002
 Born           2   8.0046902595846750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9726291538168379     
 Born           1   3.3418061154202955E-002
 Born           2   8.6291959121261760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8656466575209478     
 Born           1   3.2108818517836923E-002
 Born           2   8.0046902587492958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7370414898576563     
 Born           1   3.2108818517822914E-002
 Born           2   8.0046902591549948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4883072220821947     
 Born           1   3.2108818517835001E-002
 Born           2   8.0046902578434490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8713949759173873     
 Born           1   3.3418061154200540E-002
 Born           2   8.6291959113577246E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   666.95002684572250     
 Born           1   2.4862522132714393E-002
 Born           2   4.6759744930906237E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.106496119788824     
 Born           1   3.3418061154198778E-002
 Born           2   8.6291959124324536E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8656466575207826     
 Born           1   3.2108818517838505E-002
 Born           2   8.0046902584874461E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4883072220826810     
 Born           1   3.2108818517820062E-002
 Born           2   8.0046902588945667E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7370414898575151     
 Born           1   3.2108818517829069E-002
 Born           2   8.0046902592012157E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8713949759173079     
 Born           1   3.3418061154201838E-002
 Born           2   8.6291959124281683E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9725443647901937     
 Born           1   3.2108818517827077E-002
 Born           2   8.0046902587936017E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7370414898550948     
 Born           1   3.2108818517829089E-002
 Born           2   8.0046902595846750E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9726291538168379     
 Born           1   3.3418061154202955E-002
 Born           2   8.6291959121261760E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8656466575209478     
 Born           1   3.2108818517836923E-002
 Born           2   8.0046902587492958E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7370414898576563     
 Born           1   3.2108818517822914E-002
 Born           2   8.0046902591549948E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4883072220821947     
 Born           1   3.2108818517835001E-002
 Born           2   8.0046902578434490E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8713949759173873     
 Born           1   3.3418061154200540E-002
 Born           2   8.6291959113577246E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   47.612836215461982     
 Born           1   2.4045460044219272E-002
 Born           2   4.5618934534415879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.771069539547474     
 Born           1   3.2474002832043034E-002
 Born           2   8.4627016140094484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7659272506272514     
 Born           1   3.1189951846771397E-002
 Born           2   7.8476165422496500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4017805889899280     
 Born           1   3.1189951846762737E-002
 Born           2   7.8476165427370192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5374704705606517     
 Born           1   3.1189951846773114E-002
 Born           2   7.8476165429619370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715433737284045     
 Born           1   3.2474002832041944E-002
 Born           2   8.4627016141655695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7995935183235163     
 Born           1   3.1189951846763580E-002
 Born           2   7.8476165427277480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5374704705583095     
 Born           1   3.1189951846764111E-002
 Born           2   7.8476165430204907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7996765129475119     
 Born           1   3.2474002832048626E-002
 Born           2   8.4627016146536814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7659272506273966     
 Born           1   3.1189951846784549E-002
 Born           2   7.8476165427587792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5374704705607849     
 Born           1   3.1189951846770467E-002
 Born           2   7.8476165427264632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4017805889894497     
 Born           1   3.1189951846771518E-002
 Born           2   7.8476165425684800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715433737284858     
 Born           1   3.2474002832055447E-002
 Born           2   8.4627016142143626E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   633.39580589953357     
 Born           1   2.4045460044219272E-002
 Born           2   4.5618934534415879E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.771069539547474     
 Born           1   3.2474002832043034E-002
 Born           2   8.4627016140094484E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7659272506272514     
 Born           1   3.1189951846771397E-002
 Born           2   7.8476165422496500E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4017805889899280     
 Born           1   3.1189951846762737E-002
 Born           2   7.8476165427370192E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5374704705606517     
 Born           1   3.1189951846773114E-002
 Born           2   7.8476165429619370E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7715433737284045     
 Born           1   3.2474002832041944E-002
 Born           2   8.4627016141655695E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7995935183235163     
 Born           1   3.1189951846763580E-002
 Born           2   7.8476165427277480E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5374704705583095     
 Born           1   3.1189951846764111E-002
 Born           2   7.8476165430204907E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7996765129475119     
 Born           1   3.2474002832048626E-002
 Born           2   8.4627016146536814E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7659272506273966     
 Born           1   3.1189951846784549E-002
 Born           2   7.8476165427587792E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5374704705607849     
 Born           1   3.1189951846770467E-002
 Born           2   7.8476165427264632E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4017805889894497     
 Born           1   3.1189951846771518E-002
 Born           2   7.8476165425684800E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7715433737284858     
 Born           1   3.2474002832055447E-002
 Born           2   8.4627016142143626E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   38.752878472274737     
 Born           1   2.3338615583125652E-002
 Born           2   4.4585936792447340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.443421934021524     
 Born           1   3.1636979919946538E-002
 Born           2   8.3048027109576989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6801720724225295     
 Born           1   3.0376868265652088E-002
 Born           2   7.6991569948166132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3273632695081989     
 Born           1   3.0376868265636067E-002
 Born           2   7.6991569964135644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3658382610427680     
 Born           1   3.0376868265647117E-002
 Born           2   7.6991569962111140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6856663504436908     
 Born           1   3.1636979919948349E-002
 Born           2   8.3048027107103585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6508516482547959     
 Born           1   3.0376868265632507E-002
 Born           2   7.6991569962846893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3658382610404951     
 Born           1   3.0376868265631414E-002
 Born           2   7.6991569959993409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6509329607136065     
 Born           1   3.1636979919942153E-002
 Born           2   8.3048027111855602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6801720724226632     
 Born           1   3.0376868265642502E-002
 Born           2   7.6991569956449423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3658382610428976     
 Born           1   3.0376868265630151E-002
 Born           2   7.6991569954789238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3273632695077136     
 Born           1   3.0376868265657733E-002
 Born           2   7.6991569949533893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6856663504437854     
 Born           1   3.1636979919946434E-002
 Born           2   8.3048027114137807E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   606.72614742692269     
 Born           1   2.3338615583125652E-002
 Born           2   4.4585936792447340E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.443421934021524     
 Born           1   3.1636979919946538E-002
 Born           2   8.3048027109576989E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6801720724225295     
 Born           1   3.0376868265652088E-002
 Born           2   7.6991569948166132E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3273632695081989     
 Born           1   3.0376868265636067E-002
 Born           2   7.6991569964135644E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3658382610427680     
 Born           1   3.0376868265647117E-002
 Born           2   7.6991569962111140E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6856663504436908     
 Born           1   3.1636979919948349E-002
 Born           2   8.3048027107103585E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6508516482547959     
 Born           1   3.0376868265632507E-002
 Born           2   7.6991569962846893E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3658382610404951     
 Born           1   3.0376868265631414E-002
 Born           2   7.6991569959993409E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6509329607136065     
 Born           1   3.1636979919942153E-002
 Born           2   8.3048027111855602E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6801720724226632     
 Born           1   3.0376868265642502E-002
 Born           2   7.6991569956449423E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3658382610428976     
 Born           1   3.0376868265630151E-002
 Born           2   7.6991569954789238E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3273632695077136     
 Born           1   3.0376868265657733E-002
 Born           2   7.6991569949533893E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6856663504437854     
 Born           1   3.1636979919946434E-002
 Born           2   8.3048027114137807E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   29.717495067959256     
 Born           1   2.2811438489549911E-002
 Born           2   4.3794697147758170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.183810021949601     
 Born           1   3.1003048972666571E-002
 Born           2   8.1806505902480710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6164088909325085     
 Born           1   2.9761781110503233E-002
 Born           2   7.5826362181134776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2720268973903748     
 Born           1   2.9761781110488210E-002
 Born           2   7.5826362179244483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2382175268920923     
 Born           1   2.9761781110510484E-002
 Born           2   7.5826362173472841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6218088034466565     
 Born           1   3.1003048972662470E-002
 Born           2   8.1806505914542595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5402500383664899     
 Born           1   2.9761781110483203E-002
 Born           2   7.5826362177018142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2382175268898648     
 Born           1   2.9761781110484366E-002
 Born           2   7.5826362177654284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5403300358975267     
 Born           1   3.1003048972661613E-002
 Born           2   8.1806505903830000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6164088909326342     
 Born           1   2.9761781110508360E-002
 Born           2   7.5826362168103425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2382175268922211     
 Born           1   2.9761781110487117E-002
 Born           2   7.5826362177668365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2720268973899032     
 Born           1   2.9761781110508995E-002
 Born           2   7.5826362171199757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6218088034467439     
 Born           1   3.1003048972659916E-002
 Born           2   8.1806505911379896E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   587.93182481061251     
 Born           1   2.2811438489549911E-002
 Born           2   4.3794697147758170E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.183810021949601     
 Born           1   3.1003048972666571E-002
 Born           2   8.1806505902480710E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6164088909325085     
 Born           1   2.9761781110503233E-002
 Born           2   7.5826362181134776E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2720268973903748     
 Born           1   2.9761781110488210E-002
 Born           2   7.5826362179244483E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2382175268920923     
 Born           1   2.9761781110510484E-002
 Born           2   7.5826362173472841E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6218088034466565     
 Born           1   3.1003048972662470E-002
 Born           2   8.1806505914542595E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5402500383664899     
 Born           1   2.9761781110483203E-002
 Born           2   7.5826362177018142E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2382175268898648     
 Born           1   2.9761781110484366E-002
 Born           2   7.5826362177654284E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5403300358975267     
 Born           1   3.1003048972661613E-002
 Born           2   8.1806505903830000E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6164088909326342     
 Born           1   2.9761781110508360E-002
 Born           2   7.5826362168103425E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2382175268922211     
 Born           1   2.9761781110487117E-002
 Born           2   7.5826362177668365E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2720268973899032     
 Born           1   2.9761781110508995E-002
 Born           2   7.5826362171199757E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6218088034467439     
 Born           1   3.1003048972659916E-002
 Born           2   8.1806505911379896E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   20.814002233966804     
 Born           1   2.2506214423052770E-002
 Born           2   4.3329793072119909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.029001997752371     
 Born           1   3.0632755173682902E-002
 Born           2   8.1066559271149939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5795473231646637     
 Born           1   2.9402724983725412E-002
 Born           2   7.5132549070618465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2400357357958609     
 Born           1   2.9402724983709345E-002
 Born           2   7.5132549066504826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1644385863876776     
 Born           1   2.9402724983725020E-002
 Born           2   7.5132549063443052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5848914338953852     
 Born           1   3.0632755173689220E-002
 Born           2   8.1066559267582901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4763095507701491     
 Born           1   2.9402724983704311E-002
 Born           2   7.5132549065989559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1644385863854714     
 Born           1   2.9402724983711503E-002
 Born           2   7.5132549067677960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4763887668791140     
 Born           1   3.0632755173694886E-002
 Born           2   8.1066559266979149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5795473231647841     
 Born           1   2.9402724983717224E-002
 Born           2   7.5132549067275531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1644385863877931     
 Born           1   2.9402724983714081E-002
 Born           2   7.5132549068283202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2400357357953902     
 Born           1   2.9402724983723004E-002
 Born           2   7.5132549071851433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5848914338954692     
 Born           1   3.0632755173694980E-002
 Born           2   8.1066559261148730E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   577.41730539069715     
 Born           1   2.2506214423052770E-002
 Born           2   4.3329793072119909E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.029001997752371     
 Born           1   3.0632755173682902E-002
 Born           2   8.1066559271149939E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5795473231646637     
 Born           1   2.9402724983725412E-002
 Born           2   7.5132549070618465E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2400357357958609     
 Born           1   2.9402724983709345E-002
 Born           2   7.5132549066504826E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1644385863876776     
 Born           1   2.9402724983725020E-002
 Born           2   7.5132549063443052E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5848914338953852     
 Born           1   3.0632755173689220E-002
 Born           2   8.1066559267582901E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4763095507701491     
 Born           1   2.9402724983704311E-002
 Born           2   7.5132549065989559E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1644385863854714     
 Born           1   2.9402724983711503E-002
 Born           2   7.5132549067677960E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4763887668791140     
 Born           1   3.0632755173694886E-002
 Born           2   8.1066559266979149E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5795473231647841     
 Born           1   2.9402724983717224E-002
 Born           2   7.5132549067275531E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1644385863877931     
 Born           1   2.9402724983714081E-002
 Born           2   7.5132549068283202E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2400357357953902     
 Born           1   2.9402724983723004E-002
 Born           2   7.5132549071851433E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5848914338954692     
 Born           1   3.0632755173694980E-002
 Born           2   8.1066559261148730E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   49.360898866263931     
 Born           1   2.1302227384998179E-002
 Born           2   4.1455808032158919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3958086825972593     
 Born           1   2.9152159119518677E-002
 Born           2   7.8021167983709276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4344305613087638     
 Born           1   2.7968421483295976E-002
 Born           2   7.2280775905868112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1140859396070777     
 Born           1   2.7968421483289513E-002
 Born           2   7.2280775906303813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8739778578729256     
 Born           1   2.7968421483302471E-002
 Born           2   7.2280775904449258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4395474793553000     
 Born           1   2.9152159119518101E-002
 Born           2   7.8021167981897439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2245789320925020     
 Born           1   2.7968421483287324E-002
 Born           2   7.2280775909167380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8739778578708304     
 Born           1   2.7968421483290502E-002
 Born           2   7.2280775906094711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2246549440598891     
 Born           1   2.9152159119507342E-002
 Born           2   7.8021167991572358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4344305613088726     
 Born           1   2.7968421483301330E-002
 Born           2   7.2280775906737412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8739778578730482     
 Born           1   2.7968421483283362E-002
 Born           2   7.2280775909054989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1140859396066176     
 Born           1   2.7968421483298027E-002
 Born           2   7.2280775912979164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4395474793553928     
 Born           1   2.9152159119510065E-002
 Born           2   7.8021167995981388E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   538.18911319985148     
 Born           1   2.1302227384998179E-002
 Born           2   4.1455808032158919E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3958086825972593     
 Born           1   2.9152159119518677E-002
 Born           2   7.8021167983709276E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4344305613087638     
 Born           1   2.7968421483295976E-002
 Born           2   7.2280775905868112E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1140859396070777     
 Born           1   2.7968421483289513E-002
 Born           2   7.2280775906303813E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8739778578729256     
 Born           1   2.7968421483302471E-002
 Born           2   7.2280775904449258E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4395474793553000     
 Born           1   2.9152159119518101E-002
 Born           2   7.8021167981897439E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2245789320925020     
 Born           1   2.7968421483287324E-002
 Born           2   7.2280775909167380E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8739778578708304     
 Born           1   2.7968421483290502E-002
 Born           2   7.2280775906094711E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2246549440598891     
 Born           1   2.9152159119507342E-002
 Born           2   7.8021167991572358E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4344305613088726     
 Born           1   2.7968421483301330E-002
 Born           2   7.2280775906737412E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8739778578730482     
 Born           1   2.7968421483283362E-002
 Born           2   7.2280775909054989E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1140859396066176     
 Born           1   2.7968421483298027E-002
 Born           2   7.2280775912979164E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4395474793553928     
 Born           1   2.9152159119510065E-002
 Born           2   7.8021167995981388E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.08887468173398     
 Born           1   1.7183992089579821E-002
 Born           2   3.4709521237247180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1430147794606791     
 Born           1   2.3912315003990339E-002
 Born           2   6.6520593888364939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9402038930910797     
 Born           1   2.2903830669604844E-002
 Born           2   6.1541551794253396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6850758052619190     
 Born           1   2.2903830669597471E-002
 Born           2   6.1541551786910799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8846843017268418     
 Born           1   2.2903830669598668E-002
 Born           2   6.1541551791786836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9444806326412909     
 Born           1   2.3912315003990759E-002
 Born           2   6.6520593886773994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3671718478470525     
 Born           1   2.2903830669594869E-002
 Born           2   6.1541551790692781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8846843017251382     
 Born           1   2.2903830669598852E-002
 Born           2   6.1541551785687141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3672358173794557     
 Born           1   2.3912315003986565E-002
 Born           2   6.6520593889028918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9402038930911467     
 Born           1   2.2903830669607630E-002
 Born           2   6.1541551788798300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8846843017269284     
 Born           1   2.2903830669591691E-002
 Born           2   6.1541551796138010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6850758052615196     
 Born           1   2.2903830669602190E-002
 Born           2   6.1541551798074327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9444806326413735     
 Born           1   2.3912315003991148E-002
 Born           2   6.6520593891637115E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.14287566949105     
 Born           1   1.7183992089579821E-002
 Born           2   3.4709521237247180E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1430147794606791     
 Born           1   2.3912315003990339E-002
 Born           2   6.6520593888364939E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9402038930910797     
 Born           1   2.2903830669604844E-002
 Born           2   6.1541551794253396E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6850758052619190     
 Born           1   2.2903830669597471E-002
 Born           2   6.1541551786910799E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8846843017268418     
 Born           1   2.2903830669598668E-002
 Born           2   6.1541551791786836E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9444806326412909     
 Born           1   2.3912315003990759E-002
 Born           2   6.6520593886773994E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3671718478470525     
 Born           1   2.2903830669594869E-002
 Born           2   6.1541551790692781E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8846843017251382     
 Born           1   2.2903830669598852E-002
 Born           2   6.1541551785687141E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3672358173794557     
 Born           1   2.3912315003986565E-002
 Born           2   6.6520593889028918E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9402038930911467     
 Born           1   2.2903830669607630E-002
 Born           2   6.1541551788798300E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8846843017269284     
 Born           1   2.2903830669591691E-002
 Born           2   6.1541551796138010E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6850758052615196     
 Born           1   2.2903830669602190E-002
 Born           2   6.1541551798074327E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9444806326413735     
 Born           1   2.3912315003991148E-002
 Born           2   6.6520593891637115E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.119011956884904     
 Born           1   1.3420500632845129E-002
 Born           2   2.8230997270470813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1864383452173453     
 Born           1   1.8961926057375938E-002
 Born           2   5.5007134318158162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4918661008229073     
 Born           1   1.8129557641793855E-002
 Born           2   5.0815283997516917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2958345681902685     
 Born           1   1.8129557641788648E-002
 Born           2   5.0815284004462716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9871758216420914     
 Born           1   1.8129557641796374E-002
 Born           2   5.0815284000058748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4953099928537736     
 Born           1   1.8961926057377031E-002
 Born           2   5.5007134316812667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5892860020138664     
 Born           1   1.8129557641787492E-002
 Born           2   5.0815284002331689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9871758216407547     
 Born           1   1.8129557641792273E-002
 Born           2   5.0815284003658055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5893378441853350     
 Born           1   1.8961926057377371E-002
 Born           2   5.5007134321043576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4918661008229459     
 Born           1   1.8129557641798875E-002
 Born           2   5.0815284000107401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9871758216421576     
 Born           1   1.8129557641795899E-002
 Born           2   5.0815284001538528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2958345681899357     
 Born           1   1.8129557641793782E-002
 Born           2   5.0815283999019336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4953099928538447     
 Born           1   1.8961926057380892E-002
 Born           2   5.5007134313610625E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.50912927173852     
 Born           1   1.3420500632845129E-002
 Born           2   2.8230997270470813E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1864383452173453     
 Born           1   1.8961926057375938E-002
 Born           2   5.5007134318158162E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4918661008229073     
 Born           1   1.8129557641793855E-002
 Born           2   5.0815283997516917E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2958345681902685     
 Born           1   1.8129557641788648E-002
 Born           2   5.0815284004462716E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9871758216420914     
 Born           1   1.8129557641796374E-002
 Born           2   5.0815284000058748E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4953099928537736     
 Born           1   1.8961926057377031E-002
 Born           2   5.5007134316812667E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5892860020138664     
 Born           1   1.8129557641787492E-002
 Born           2   5.0815284002331689E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9871758216407547     
 Born           1   1.8129557641792273E-002
 Born           2   5.0815284003658055E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5893378441853350     
 Born           1   1.8961926057377371E-002
 Born           2   5.5007134321043576E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4918661008229459     
 Born           1   1.8129557641798875E-002
 Born           2   5.0815284000107401E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9871758216421576     
 Born           1   1.8129557641795899E-002
 Born           2   5.0815284001538528E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2958345681899357     
 Born           1   1.8129557641793782E-002
 Born           2   5.0815283999019336E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4953099928538447     
 Born           1   1.8961926057380892E-002
 Born           2   5.5007134313610625E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.998861403513221     
 Born           1   1.2986867003345275E-002
 Born           2   2.7846070129232764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3423375262905202     
 Born           1   1.8506834322046035E-002
 Born           2   5.4615389322194218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4294422064204775     
 Born           1   1.7678253152906706E-002
 Born           2   5.0428127136333998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2417196662850885     
 Born           1   1.7678253152898206E-002
 Born           2   5.0428127135944431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8623002639272133     
 Born           1   1.7678253152908840E-002
 Born           2   5.0428127130471968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4328583291020163     
 Born           1   1.8506834322049200E-002
 Born           2   5.4615389320078533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4810879342630718     
 Born           1   1.7678253152896645E-002
 Born           2   5.0428127133893283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8623002639259085     
 Born           1   1.7678253152898858E-002
 Born           2   5.0428127136039041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4811395921896882     
 Born           1   1.8506834322046382E-002
 Born           2   5.4615389320303350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4294422064205199     
 Born           1   1.7678253152904978E-002
 Born           2   5.0428127131773193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8623002639272621     
 Born           1   1.7678253152897800E-002
 Born           2   5.0428127133552071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2417196662847587     
 Born           1   1.7678253152905457E-002
 Born           2   5.0428127132055757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4328583291020809     
 Born           1   1.8506834322044599E-002
 Born           2   5.4615389321624579E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.10201843036901     
 Born           1   1.2986867003345275E-002
 Born           2   2.7846070129232764E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3423375262905202     
 Born           1   1.8506834322046035E-002
 Born           2   5.4615389322194218E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4294422064204775     
 Born           1   1.7678253152906706E-002
 Born           2   5.0428127136333998E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2417196662850885     
 Born           1   1.7678253152898206E-002
 Born           2   5.0428127135944431E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8623002639272133     
 Born           1   1.7678253152908840E-002
 Born           2   5.0428127130471968E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4328583291020163     
 Born           1   1.8506834322049200E-002
 Born           2   5.4615389320078533E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4810879342630718     
 Born           1   1.7678253152896645E-002
 Born           2   5.0428127133893283E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8623002639259085     
 Born           1   1.7678253152898858E-002
 Born           2   5.0428127136039041E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4811395921896882     
 Born           1   1.8506834322046382E-002
 Born           2   5.4615389320303350E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4294422064205199     
 Born           1   1.7678253152904978E-002
 Born           2   5.0428127131773193E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8623002639272621     
 Born           1   1.7678253152897800E-002
 Born           2   5.0428127133552071E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2417196662847587     
 Born           1   1.7678253152905457E-002
 Born           2   5.0428127132055757E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4328583291020809     
 Born           1   1.8506834322044599E-002
 Born           2   5.4615389321624579E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.143147416288706     
 Born           1   1.3699409892235904E-002
 Born           2   2.9894761068086664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5512143769394990     
 Born           1   1.9724714418107216E-002
 Born           2   5.8977717763263533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4906518363467536     
 Born           1   1.8824524605472608E-002
 Born           2   5.4440910174056627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2950506799446864     
 Born           1   1.8824524605465066E-002
 Born           2   5.4440910174929661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9850403633175562     
 Born           1   1.8824524605473330E-002
 Born           2   5.4440910172009925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4943887636321107     
 Born           1   1.9724714418107428E-002
 Born           2   5.8977717764893726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5875481434170093     
 Born           1   1.8824524605464635E-002
 Born           2   5.4440910170174648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9850403633161680     
 Born           1   1.8824524605462207E-002
 Born           2   5.4440910168557263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5876049889874690     
 Born           1   1.9724714418116067E-002
 Born           2   5.8977717755570061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4906518363467780     
 Born           1   1.8824524605471540E-002
 Born           2   5.4440910167934151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9850403633176206     
 Born           1   1.8824524605465517E-002
 Born           2   5.4440910165086013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2950506799443093     
 Born           1   1.8824524605472046E-002
 Born           2   5.4440910173317154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4943887636321973     
 Born           1   1.9724714418111557E-002
 Born           2   5.8977717762096240E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   294.92826697182988     
 Born           1   1.3699409892235904E-002
 Born           2   2.9894761068086664E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5512143769394990     
 Born           1   1.9724714418107216E-002
 Born           2   5.8977717763263533E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4906518363467536     
 Born           1   1.8824524605472608E-002
 Born           2   5.4440910174056627E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2950506799446864     
 Born           1   1.8824524605465066E-002
 Born           2   5.4440910174929661E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9850403633175562     
 Born           1   1.8824524605473330E-002
 Born           2   5.4440910172009925E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4943887636321107     
 Born           1   1.9724714418107428E-002
 Born           2   5.8977717764893726E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5875481434170093     
 Born           1   1.8824524605464635E-002
 Born           2   5.4440910170174648E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9850403633161680     
 Born           1   1.8824524605462207E-002
 Born           2   5.4440910168557263E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5876049889874690     
 Born           1   1.9724714418116067E-002
 Born           2   5.8977717755570061E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4906518363467780     
 Born           1   1.8824524605471540E-002
 Born           2   5.4440910167934151E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9850403633176206     
 Born           1   1.8824524605465517E-002
 Born           2   5.4440910165086013E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2950506799443093     
 Born           1   1.8824524605472046E-002
 Born           2   5.4440910173317154E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4943887636321973     
 Born           1   1.9724714418111557E-002
 Born           2   5.8977717762096240E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.538507828463736     
 Born           1   1.4474311945605511E-002
 Born           2   3.2082163567360606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9721926603456303     
 Born           1   2.1049798926872441E-002
 Born           2   6.3660850084862959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5589438597944845     
 Born           1   2.0072905801258197E-002
 Born           2   5.8750024212857168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3545431271876731     
 Born           1   2.0072905801252840E-002
 Born           2   5.8750024202252071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1219721717556261     
 Born           1   2.0072905801260785E-002
 Born           2   5.8750024205744571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5630285023151667     
 Born           1   2.1049798926872049E-002
 Born           2   6.3660850080088201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7063140050555066     
 Born           1   2.0072905801248708E-002
 Born           2   5.8750024207344799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1219721717541420     
 Born           1   2.0072905801252008E-002
 Born           2   5.8750024207756390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7063764638672101     
 Born           1   2.1049798926869423E-002
 Born           2   6.3660850083678807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5589438597944982     
 Born           1   2.0072905801262125E-002
 Born           2   5.8750024205425958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1219721717556910     
 Born           1   2.0072905801248424E-002
 Born           2   5.8750024211998656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3545431271872495     
 Born           1   2.0072905801261743E-002
 Born           2   5.8750024209810485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5630285023152637     
 Born           1   2.1049798926869819E-002
 Born           2   6.3660850085259357E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.78738109530423     
 Born           1   1.4474311945605511E-002
 Born           2   3.2082163567360606E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.9721926603456303     
 Born           1   2.1049798926872441E-002
 Born           2   6.3660850084862959E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5589438597944845     
 Born           1   2.0072905801258197E-002
 Born           2   5.8750024212857168E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3545431271876731     
 Born           1   2.0072905801252840E-002
 Born           2   5.8750024202252071E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1219721717556261     
 Born           1   2.0072905801260785E-002
 Born           2   5.8750024205744571E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5630285023151667     
 Born           1   2.1049798926872049E-002
 Born           2   6.3660850080088201E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7063140050555066     
 Born           1   2.0072905801248708E-002
 Born           2   5.8750024207344799E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1219721717541420     
 Born           1   2.0072905801252008E-002
 Born           2   5.8750024207756390E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7063764638672101     
 Born           1   2.1049798926869423E-002
 Born           2   6.3660850083678807E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5589438597944982     
 Born           1   2.0072905801262125E-002
 Born           2   5.8750024205425958E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1219721717556910     
 Born           1   2.0072905801248424E-002
 Born           2   5.8750024211998656E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3545431271872495     
 Born           1   2.0072905801261743E-002
 Born           2   5.8750024209810485E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5630285023152637     
 Born           1   2.1049798926869819E-002
 Born           2   6.3660850085259357E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.678513424941443     
 Born           1   1.5273359336746834E-002
 Born           2   3.4301761722618204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5609027140165193     
 Born           1   2.2419895276033240E-002
 Born           2   6.8447648497536938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6311919660598002     
 Born           1   2.1364795895091819E-002
 Born           2   6.3155595242032829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4174725840275102     
 Born           1   2.1364795895088225E-002
 Born           2   6.3155595236060800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2668261150141502     
 Born           1   2.1364795895094078E-002
 Born           2   6.3155595231016332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6356342846136274     
 Born           1   2.2419895276042393E-002
 Born           2   6.8447648497467291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8319473471449164     
 Born           1   2.1364795895085376E-002
 Born           2   6.3155595234797352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2668261150125706     
 Born           1   2.1364795895091247E-002
 Born           2   6.3155595233703026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8320155700787151     
 Born           1   2.2419895276038215E-002
 Born           2   6.8447648489968027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6311919660598007     
 Born           1   2.1364795895096426E-002
 Born           2   6.3155595235564317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2668261150142333     
 Born           1   2.1364795895084471E-002
 Born           2   6.3155595234319246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4174725840270428     
 Born           1   2.1364795895088544E-002
 Born           2   6.3155595246575487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6356342846137522     
 Born           1   2.2419895276042993E-002
 Born           2   6.8447648496356716E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.75352244135053     
 Born           1   1.5273359336746834E-002
 Born           2   3.4301761722618204E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5609027140165193     
 Born           1   2.2419895276033240E-002
 Born           2   6.8447648497536938E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6311919660598002     
 Born           1   2.1364795895091819E-002
 Born           2   6.3155595242032829E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4174725840275102     
 Born           1   2.1364795895088225E-002
 Born           2   6.3155595236060800E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2668261150141502     
 Born           1   2.1364795895094078E-002
 Born           2   6.3155595231016332E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6356342846136274     
 Born           1   2.2419895276042393E-002
 Born           2   6.8447648497467291E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8319473471449164     
 Born           1   2.1364795895085376E-002
 Born           2   6.3155595234797352E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2668261150125706     
 Born           1   2.1364795895091247E-002
 Born           2   6.3155595233703026E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8320155700787151     
 Born           1   2.2419895276038215E-002
 Born           2   6.8447648489968027E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6311919660598007     
 Born           1   2.1364795895096426E-002
 Born           2   6.3155595235564317E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2668261150142333     
 Born           1   2.1364795895084471E-002
 Born           2   6.3155595234319246E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4174725840270428     
 Born           1   2.1364795895088544E-002
 Born           2   6.3155595246575487E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6356342846137522     
 Born           1   2.2419895276042993E-002
 Born           2   6.8447648496356716E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.214688900356670     
 Born           1   1.6027308702888880E-002
 Born           2   3.6368050453420482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.190794040671827     
 Born           1   2.3718872799628449E-002
 Born           2   7.2943041631584081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7010809369517572     
 Born           1   2.2590512110724218E-002
 Born           2   6.7293791513702638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4783389792044297     
 Born           1   2.2590512110711298E-002
 Born           2   6.7293791514187886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4069411435373587     
 Born           1   2.2590512110722504E-002
 Born           2   6.7293791508963644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7058602858685217     
 Born           1   2.3718872799622225E-002
 Born           2   7.2943041623292333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9534673768007536     
 Born           1   2.2590512110713546E-002
 Born           2   6.7293791516076363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4069411435356920     
 Born           1   2.2590512110721390E-002
 Born           2   6.7293791511164371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9535410220877281     
 Born           1   2.3718872799632237E-002
 Born           2   7.2943041630608164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7010809369517546     
 Born           1   2.2590512110728718E-002
 Born           2   6.7293791512499187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4069411435374199     
 Born           1   2.2590512110713334E-002
 Born           2   6.7293791511021474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4783389792039152     
 Born           1   2.2590512110724454E-002
 Born           2   6.7293791504182882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7058602858686447     
 Born           1   2.3718872799633153E-002
 Born           2   7.2943041625454436E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.48193917026964     
 Born           1   1.6027308702888880E-002
 Born           2   3.6368050453420482E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.190794040671827     
 Born           1   2.3718872799628449E-002
 Born           2   7.2943041631584081E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7010809369517572     
 Born           1   2.2590512110724218E-002
 Born           2   6.7293791513702638E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4783389792044297     
 Born           1   2.2590512110711298E-002
 Born           2   6.7293791514187886E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4069411435373587     
 Born           1   2.2590512110722504E-002
 Born           2   6.7293791508963644E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7058602858685217     
 Born           1   2.3718872799622225E-002
 Born           2   7.2943041623292333E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9534673768007536     
 Born           1   2.2590512110713546E-002
 Born           2   6.7293791516076363E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4069411435356920     
 Born           1   2.2590512110721390E-002
 Born           2   6.7293791511164371E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9535410220877281     
 Born           1   2.3718872799632237E-002
 Born           2   7.2943041630608164E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7010809369517546     
 Born           1   2.2590512110728718E-002
 Born           2   6.7293791512499187E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4069411435374199     
 Born           1   2.2590512110713334E-002
 Born           2   6.7293791511021474E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4783389792039152     
 Born           1   2.2590512110724454E-002
 Born           2   6.7293791504182882E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7058602858686447     
 Born           1   2.3718872799633153E-002
 Born           2   7.2943041625454436E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.417736372497245     
 Born           1   1.6635979150953373E-002
 Born           2   3.8018162572379543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.631280865746064     
 Born           1   2.4774210441386672E-002
 Born           2   7.6567692026167342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7588468617858479     
 Born           1   2.3586917630671549E-002
 Born           2   7.0630952661603107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5286413224099877     
 Born           1   2.3586917630666778E-002
 Born           2   7.0630952664894460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5227449747509918     
 Born           1   2.3586917630673852E-002
 Born           2   7.0630952667650543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7638981444614543     
 Born           1   2.4774210441390321E-002
 Born           2   7.6567692027024593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539002581906698     
 Born           1   2.3586917630661234E-002
 Born           2   7.0630952664242110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5227449747492416     
 Born           1   2.3586917630654243E-002
 Born           2   7.0630952667107764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0539782716337531     
 Born           1   2.4774210441386599E-002
 Born           2   7.6567692032903476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7588468617858213     
 Born           1   2.3586917630674442E-002
 Born           2   7.0630952659016648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5227449747510517     
 Born           1   2.3586917630663850E-002
 Born           2   7.0630952667540144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5286413224094311     
 Born           1   2.3586917630680233E-002
 Born           2   7.0630952661561826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7638981444615887     
 Born           1   2.4774210441392074E-002
 Born           2   7.6567692020935985E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.56081087610738     
 Born           1   1.6635979150953373E-002
 Born           2   3.8018162572379543E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.631280865746064     
 Born           1   2.4774210441386672E-002
 Born           2   7.6567692026167342E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7588468617858479     
 Born           1   2.3586917630671549E-002
 Born           2   7.0630952661603107E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5286413224099877     
 Born           1   2.3586917630666778E-002
 Born           2   7.0630952664894460E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5227449747509918     
 Born           1   2.3586917630673852E-002
 Born           2   7.0630952667650543E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7638981444614543     
 Born           1   2.4774210441390321E-002
 Born           2   7.6567692027024593E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0539002581906698     
 Born           1   2.3586917630661234E-002
 Born           2   7.0630952664242110E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5227449747492416     
 Born           1   2.3586917630654243E-002
 Born           2   7.0630952667107764E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0539782716337531     
 Born           1   2.4774210441386599E-002
 Born           2   7.6567692032903476E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7588468617858213     
 Born           1   2.3586917630674442E-002
 Born           2   7.0630952659016648E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5227449747510517     
 Born           1   2.3586917630663850E-002
 Born           2   7.0630952667540144E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5286413224094311     
 Born           1   2.3586917630680233E-002
 Born           2   7.0630952661561826E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7638981444615887     
 Born           1   2.4774210441392074E-002
 Born           2   7.6567692020935985E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.198844637542607     
 Born           1   1.6988210064749008E-002
 Born           2   3.8964076880094449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.583409751364469     
 Born           1   2.5390009284854662E-002
 Born           2   7.8668766152659245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7931292145313873     
 Born           1   2.4168637781136353E-002
 Born           2   7.2565623807064212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5584904486388633     
 Born           1   2.4168637781129144E-002
 Born           2   7.2565623808216854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5914669277524194     
 Born           1   2.4168637781139635E-002
 Born           2   7.2565623800128205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7983377169097550     
 Born           1   2.5390009284848750E-002
 Born           2   7.8668766151857383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1134990958382871     
 Born           1   2.4168637781128020E-002
 Born           2   7.2565623806232371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5914669277506053     
 Born           1   2.4168637781127433E-002
 Born           2   7.2565623804612722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1135796304291157     
 Born           1   2.5390009284857996E-002
 Born           2   7.8668766148063326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7931292145313591     
 Born           1   2.4168637781132117E-002
 Born           2   7.2565623814865995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5914669277524811     
 Born           1   2.4168637781124238E-002
 Born           2   7.2565623805239066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5584904486382902     
 Born           1   2.4168637781144805E-002
 Born           2   7.2565623802975875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7983377169098849     
 Born           1   2.5390009284859037E-002
 Born           2   7.8668766147062133E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.11040686764051     
 Born           1   1.6988210064749008E-002
 Born           2   3.8964076880094449E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.583409751364469     
 Born           1   2.5390009284854662E-002
 Born           2   7.8668766152659245E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7931292145313873     
 Born           1   2.4168637781136353E-002
 Born           2   7.2565623807064212E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5584904486388633     
 Born           1   2.4168637781129144E-002
 Born           2   7.2565623808216854E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5914669277524194     
 Born           1   2.4168637781139635E-002
 Born           2   7.2565623800128205E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7983377169097550     
 Born           1   2.5390009284848750E-002
 Born           2   7.8668766151857383E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1134990958382871     
 Born           1   2.4168637781128020E-002
 Born           2   7.2565623806232371E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5914669277506053     
 Born           1   2.4168637781127433E-002
 Born           2   7.2565623804612722E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1135796304291157     
 Born           1   2.5390009284857996E-002
 Born           2   7.8668766148063326E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7931292145313591     
 Born           1   2.4168637781132117E-002
 Born           2   7.2565623814865995E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5914669277524811     
 Born           1   2.4168637781124238E-002
 Born           2   7.2565623805239066E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5584904486382902     
 Born           1   2.4168637781144805E-002
 Born           2   7.2565623802975875E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7983377169098849     
 Born           1   2.5390009284859037E-002
 Born           2   7.8668766147062133E-005
 end RHOVAL
10.11.2023 12:14:09:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:09:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71472758
          p =  0.74714613
          d =  9.55040776
          ns   9.55040776
          -------------------
          TOT 11.00826453
   ==========================
      2   s =  0.71074745
          p =  0.70363901
          d =  9.54165292
          ns   9.54165292
          -------------------
          TOT 10.95192394
   ==========================
      3   s =  0.71074422
          p =  0.70363926
          d =  9.54165438
          ns   9.54165438
          -------------------
          TOT 10.95192263
   ==========================
      4   s =  0.71074422
          p =  0.70363926
          d =  9.54165438
          ns   9.54165438
          -------------------
          TOT 10.95192263
   ==========================
      5   s =  0.71074422
          p =  0.70363926
          d =  9.54165438
          ns   9.54165438
          -------------------
          TOT 10.95192263
   ==========================
      6   s =  0.71074745
          p =  0.70363901
          d =  9.54165292
          ns   9.54165292
          -------------------
          TOT 10.95192394
   ==========================
      7   s =  0.71074422
          p =  0.70363926
          d =  9.54165438
          ns   9.54165438
          -------------------
          TOT 10.95192263
   ==========================
      8   s =  0.71074422
          p =  0.70363926
          d =  9.54165438
          ns   9.54165438
          -------------------
          TOT 10.95192263
   ==========================
      9   s =  0.71074745
          p =  0.70363901
          d =  9.54165292
          ns   9.54165292
          -------------------
          TOT 10.95192394
   ==========================
     10   s =  0.71074422
          p =  0.70363926
          d =  9.54165438
          ns   9.54165438
          -------------------
          TOT 10.95192263
   ==========================
     11   s =  0.71074422
          p =  0.70363926
          d =  9.54165438
          ns   9.54165438
          -------------------
          TOT 10.95192263
   ==========================
     12   s =  0.71074422
          p =  0.70363926
          d =  9.54165438
          ns   9.54165438
          -------------------
          TOT 10.95192263
   ==========================
     13   s =  0.71074745
          p =  0.70363901
          d =  9.54165292
          ns   9.54165292
          -------------------
          TOT 10.95192394

############################################

10.11.2023 12:14:09:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:09:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:14:09:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:09:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.008265
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =     0.008265

  Atom    2 charge in wigner seitz cell =   28.951924
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.048076

  Atom    3 charge in wigner seitz cell =   28.951923
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.048077

  Atom    4 charge in wigner seitz cell =   28.951923
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.048077

  Atom    5 charge in wigner seitz cell =   28.951923
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.048077

  Atom    6 charge in wigner seitz cell =   28.951924
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.048076

  Atom    7 charge in wigner seitz cell =   28.951923
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.048077

  Atom    8 charge in wigner seitz cell =   28.951923
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.048077

  Atom    9 charge in wigner seitz cell =   28.951924
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.048076

  Atom   10 charge in wigner seitz cell =   28.951923
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.048077

  Atom   11 charge in wigner seitz cell =   28.951923
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.048077

  Atom   12 charge in wigner seitz cell =   28.951923
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.048077

  Atom   13 charge in wigner seitz cell =   28.951924
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   2 charge neutrality in unit cell =    -0.048076

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:14:09:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:09:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:09:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:09:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:14:09:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:09:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:09:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:09:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:14:10:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:10:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:10:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:10:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:10:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:10:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  8.5193D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.1481D-02
      rms-error for atom  2 :v+ + v- =  7.9467D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.1625D-02
      rms-error for atom  3 :v+ + v- =  7.9451D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.1624D-02
      rms-error for atom  4 :v+ + v- =  7.9451D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.1624D-02
      rms-error for atom  5 :v+ + v- =  7.9451D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.1624D-02
      rms-error for atom  6 :v+ + v- =  7.9467D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.1625D-02
      rms-error for atom  7 :v+ + v- =  7.9451D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.1624D-02
      rms-error for atom  8 :v+ + v- =  7.9451D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.1624D-02
      rms-error for atom  9 :v+ + v- =  7.9467D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.1625D-02
      rms-error for atom 10 :v+ + v- =  7.9451D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.1624D-02
      rms-error for atom 11 :v+ + v- =  7.9451D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.1624D-02
      rms-error for atom 12 :v+ + v- =  7.9451D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.1624D-02
      rms-error for atom 13 :v+ + v- =  7.9467D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.1625D-02
      ITERATION   2 average rms-error : v+ + v- =  3.2608D-02
10.11.2023 12:14:10:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:10:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.8863250432284323E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.3854627507928334E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.6239309580683802E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.8357564969461011E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.6973281136408791E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   3.2381908701992631E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.5261355681118003E-015
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.2766712922404543E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.5142986597490717E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.5175381698034444E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.3517326638892547E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.6532497321439469E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.8278648069268219E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.2090532622028625E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   2.5775316106467529E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   2.1156830668282076E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.2072830290315989E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.0841300997574222E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   8.7448388506123990E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   5.7256372964910508E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.2029190888074514E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.5332365241605408E-016
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.4355494769735548E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.6775687728649129E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   4.6943202027524693E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.3289371355205201E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   2.6794576599274720E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.6590372514279952E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.3708290859187524E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.2079189763466595E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6246522904524563E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.1561336747682034E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6246522904493468E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   2.2112171382716713E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.3708290859233873E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.6656817169561878E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   6.4167549630010061E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5159680924770080E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.1487222878785347E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.4696857854043553E-017
 cutting pot. ispin           1 iatom           2 ilm          23 rms   6.5139256837551289E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.7503673125403171E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   7.1286777143636838E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.1221015830110807E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   5.6550585592987144E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1644064205039860E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.6764823715030605E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4824740079128154E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.8074609665901492E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.6934173770950415E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   6.0148805442239375E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.8180638035461602E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.1928493200460129E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.1491689922926179E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7813864235559366E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   3.1544703840601211E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.1377937273370856E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.4397720460369666E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   7.7205858583897280E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.3584987612341382E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5168686851489458E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4179951948734129E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.0042819958538482E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   6.8851413919027398E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.6764823710903953E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1644064205069714E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   5.2840107504872978E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4824740079149111E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7813864235571921E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.1707162267902970E-017
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.1928493200476788E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.8180638035465012E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   3.0587397325671399E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.1491689922983181E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   2.0053302527239234E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   4.4562735992599855E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4179951948689945E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   7.8443395111319605E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.3584987620889679E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.1337168822185103E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5168686851496185E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   5.2884801206187898E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.1601387898436450E-015
 cutting pot. ispin           1 iatom           5 ilm           5 rms   4.2897457282460799E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   6.4608486097265638E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1644064205082947E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.6764823715048804E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4824740079099303E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.2548354565898304E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.3087737890952409E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.1339612290971494E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.8180638035463017E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.1928493200494580E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.1491689922928781E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7813864235575033E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   3.1643455426805292E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.5452402671054154E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   4.4453956285586942E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   3.5491498649165526E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.3584987612334104E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5168686851482185E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4179951948736284E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.0079135689129900E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.6775687728658160E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   4.4552301358122709E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.3289371355220022E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   3.9619745177043548E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.1437035550123892E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.3708290859181604E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   4.0388665939660106E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6246522904522584E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   9.7534532693136860E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6246522904503730E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.8808264028037764E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.3708290859251936E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7425443479044487E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   5.8450015290621525E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5159680924770971E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   2.2025553324454306E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.4794275076923306E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   8.0794130582646833E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   3.8163778835099570E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.4658040127315528E-015
 cutting pot. ispin           1 iatom           7 ilm           5 rms   6.9981789204397074E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.6764823710913413E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1644064205121880E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.5681760378090223E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4824740079138052E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7813864235582297E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.3762517734745186E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.1928493200490335E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.8180638035456094E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.8420660952642758E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.1491689922983761E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   2.4099960857658327E-016
 cutting pot. ispin           1 iatom           7 ilm          17 rms   7.3204908597513257E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4179951948691856E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   7.9199749852909223E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.3584987620885037E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.5698471773276311E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5168686851493445E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.8163431454034059E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   4.8029572101383948E-017
 cutting pot. ispin           1 iatom           8 ilm           5 rms   6.7171636706022933E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.6764823710910198E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1644064205042300E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   7.3663548129687234E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4824740079175305E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7813864235570577E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.5399285865334493E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.1928493200470451E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.8180638035475908E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.5240443088017551E-016
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.1491689922989193E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   2.4135018805745387E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.5815237636748773E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4179951948690558E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   7.4364426732841798E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.3584987620899498E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.8578725730496990E-017
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5168686851502698E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   7.4391857242843250E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.8875490068410719E-015
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.6775687728656496E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   9.6168339176563130E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.3289371355199889E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   9.2264929587817484E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   5.4357803373210174E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.3708290859193362E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   2.3088940394551844E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6246522904523034E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   3.2694742484327961E-016
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6246522904492064E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   2.7137873555074513E-016
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.3708290859222191E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7347693487597727E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   9.8660583903108895E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5159680924770361E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.6645336453738671E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.8177849555578697E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.4029721153844898E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   8.0960658335159003E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.2521202453355304E-015
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.7481961880242052E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   2.8373816498061339E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1644064204995717E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.6764823715049807E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4824740079165927E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.0468332185779864E-016
 cutting pot. ispin           1 iatom          10 ilm          11 rms   1.7721758805016006E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   8.3478177618598776E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.8180638035491190E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.1928493200472608E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.1491689922958065E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7813864235557805E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.5088109342351745E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.8186192627591056E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.6698845666537105E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.2929894165413135E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.3584987612346579E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5168686851500348E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4179951948735712E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.9579283709707239E-015
 cutting pot. ispin           1 iatom          11 ilm           5 rms   7.2672527476447191E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.6764823710917159E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1644064205094060E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.6414954821135038E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4824740079168930E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7813864235580454E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.1258249291547339E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.1928493200484307E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.8180638035462247E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.2000324772383993E-016
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.1491689922992652E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.7887828873358156E-016
 cutting pot. ispin           1 iatom          11 ilm          17 rms   6.0184917315742343E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4179951948692021E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   8.0236741648661378E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.3584987620893704E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   2.2360667764702259E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5168686851501031E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   6.2406927836535074E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.5134821795851305E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.6930184062444954E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.2606029919171375E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1644064205061870E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.6764823715048880E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4824740079183188E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.4082709356944110E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   8.9412108136933093E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.1526011031632341E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.8180638035469609E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.1928493200476479E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.1491689922959215E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7813864235566072E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.3097015517686858E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   2.2951322428328786E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   3.8272774626779420E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   8.4718922771635177E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.3584987612339634E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5168686851504504E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4179951948736541E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   2.9270750123842788E-015
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.6775687728662730E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.0161244871165986E-015
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.3289371355224869E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.3042403566847577E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.4265935168677279E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.3708290859182607E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.0005171718992050E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6246522904520763E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   3.3281646281768341E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6246522904504147E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   2.1060076290919862E-016
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.3708290859234909E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.8163917410236989E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.0105181346297182E-016
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5159680924771082E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.7972696414928245E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.4647040382995764E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.3577060098016100E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.3868809750319331E-017
10.11.2023 12:14:10:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:10:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:10:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:10:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.31528484 p =  -429.15758148

       valence  contribution :  s =    -0.29170961 p =    -0.20701762
                                d =    -1.86430948
                                ns      0.00133822
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.83456482
                                   band energy per atom :   -2.3616984929

     coulomb  contribution :   0   1423.85637811  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00001687
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.85639498

     ex.-cor. contribution :   0   -130.12030947  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00201399
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11829549

     eff. pot. contribution     :  -2703.37018210
     total double counting contribution                 :  -1409.63208261

   Total contribution of atom  1 = -3309.46664742
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.28189835 p =  -429.08871174

       valence  contribution :  s =    -0.27730686 p =    -0.19009278
                                d =    -1.79884587
                                ns      0.00141030
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.63544531
                                   band energy per atom :   -2.2648352108

     coulomb  contribution :   0   1423.07469134  1     -0.00010513
                               2      0.00000406  3     -0.00000083
                               4      0.00001470
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07460414

     ex.-cor. contribution :   0   -130.08238978  1     -0.00006909
                               2     -0.00000530  3     -0.00000053
                               4      0.00203314
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08043157

     eff. pot. contribution     :  -2702.77533811
     total double counting contribution                 :  -1409.78116554

   Total contribution of atom  2 = -3309.41661084
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.28190797 p =  -429.08873204

       valence  contribution :  s =    -0.27730547 p =    -0.19009588
                                d =    -1.79886151
                                ns      0.00141025
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.63549262
                                   band energy per atom :   -2.2648526068

     coulomb  contribution :   0   1423.07471388  1     -0.00010513
                               2      0.00000405  3     -0.00000083
                               4      0.00001470
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07462668

     ex.-cor. contribution :   0   -130.08239108  1     -0.00006906
                               2     -0.00000530  3     -0.00000053
                               4      0.00203303
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08043294

     eff. pot. contribution     :  -2702.77530450
     total double counting contribution                 :  -1409.78111077

   Total contribution of atom  3 = -3309.41660339
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.28190797 p =  -429.08873204

       valence  contribution :  s =    -0.27730547 p =    -0.19009588
                                d =    -1.79886151
                                ns      0.00141025
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.63549262
                                   band energy per atom :   -2.2648526068

     coulomb  contribution :   0   1423.07471388  1     -0.00010513
                               2      0.00000405  3     -0.00000083
                               4      0.00001470
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07462668

     ex.-cor. contribution :   0   -130.08239108  1     -0.00006906
                               2     -0.00000530  3     -0.00000053
                               4      0.00203303
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08043294

     eff. pot. contribution     :  -2702.77530450
     total double counting contribution                 :  -1409.78111077

   Total contribution of atom  4 = -3309.41660339
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.28190797 p =  -429.08873204

       valence  contribution :  s =    -0.27730547 p =    -0.19009588
                                d =    -1.79886151
                                ns      0.00141025
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.63549262
                                   band energy per atom :   -2.2648526068

     coulomb  contribution :   0   1423.07471388  1     -0.00010513
                               2      0.00000405  3     -0.00000083
                               4      0.00001470
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07462668

     ex.-cor. contribution :   0   -130.08239108  1     -0.00006906
                               2     -0.00000530  3     -0.00000053
                               4      0.00203303
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08043294

     eff. pot. contribution     :  -2702.77530450
     total double counting contribution                 :  -1409.78111077

   Total contribution of atom  5 = -3309.41660339
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.28189835 p =  -429.08871174

       valence  contribution :  s =    -0.27730686 p =    -0.19009278
                                d =    -1.79884587
                                ns      0.00141030
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.63544531
                                   band energy per atom :   -2.2648352108

     coulomb  contribution :   0   1423.07469134  1     -0.00010513
                               2      0.00000406  3     -0.00000083
                               4      0.00001470
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07460414

     ex.-cor. contribution :   0   -130.08238978  1     -0.00006909
                               2     -0.00000530  3     -0.00000053
                               4      0.00203314
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08043157

     eff. pot. contribution     :  -2702.77533811
     total double counting contribution                 :  -1409.78116554

   Total contribution of atom  6 = -3309.41661084
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.28190797 p =  -429.08873204

       valence  contribution :  s =    -0.27730547 p =    -0.19009588
                                d =    -1.79886151
                                ns      0.00141025
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.63549262
                                   band energy per atom :   -2.2648526068

     coulomb  contribution :   0   1423.07471388  1     -0.00010513
                               2      0.00000405  3     -0.00000083
                               4      0.00001470
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07462668

     ex.-cor. contribution :   0   -130.08239108  1     -0.00006906
                               2     -0.00000530  3     -0.00000053
                               4      0.00203303
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08043294

     eff. pot. contribution     :  -2702.77530450
     total double counting contribution                 :  -1409.78111077

   Total contribution of atom  7 = -3309.41660339
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.28190797 p =  -429.08873204

       valence  contribution :  s =    -0.27730547 p =    -0.19009588
                                d =    -1.79886151
                                ns      0.00141025
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.63549262
                                   band energy per atom :   -2.2648526068

     coulomb  contribution :   0   1423.07471388  1     -0.00010513
                               2      0.00000405  3     -0.00000083
                               4      0.00001470
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07462668

     ex.-cor. contribution :   0   -130.08239108  1     -0.00006906
                               2     -0.00000530  3     -0.00000053
                               4      0.00203303
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08043294

     eff. pot. contribution     :  -2702.77530450
     total double counting contribution                 :  -1409.78111077

   Total contribution of atom  8 = -3309.41660339
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.28189835 p =  -429.08871174

       valence  contribution :  s =    -0.27730686 p =    -0.19009278
                                d =    -1.79884587
                                ns      0.00141030
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.63544531
                                   band energy per atom :   -2.2648352108

     coulomb  contribution :   0   1423.07469134  1     -0.00010513
                               2      0.00000406  3     -0.00000083
                               4      0.00001470
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07460414

     ex.-cor. contribution :   0   -130.08238978  1     -0.00006909
                               2     -0.00000530  3     -0.00000053
                               4      0.00203314
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08043157

     eff. pot. contribution     :  -2702.77533811
     total double counting contribution                 :  -1409.78116554

   Total contribution of atom  9 = -3309.41661084
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.28190797 p =  -429.08873204

       valence  contribution :  s =    -0.27730547 p =    -0.19009588
                                d =    -1.79886151
                                ns      0.00141025
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.63549262
                                   band energy per atom :   -2.2648526068

     coulomb  contribution :   0   1423.07471388  1     -0.00010513
                               2      0.00000405  3     -0.00000083
                               4      0.00001470
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07462668

     ex.-cor. contribution :   0   -130.08239108  1     -0.00006906
                               2     -0.00000530  3     -0.00000053
                               4      0.00203303
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08043294

     eff. pot. contribution     :  -2702.77530450
     total double counting contribution                 :  -1409.78111077

   Total contribution of atom 10 = -3309.41660339
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.28190797 p =  -429.08873204

       valence  contribution :  s =    -0.27730547 p =    -0.19009588
                                d =    -1.79886151
                                ns      0.00141025
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.63549262
                                   band energy per atom :   -2.2648526068

     coulomb  contribution :   0   1423.07471388  1     -0.00010513
                               2      0.00000405  3     -0.00000083
                               4      0.00001470
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07462668

     ex.-cor. contribution :   0   -130.08239108  1     -0.00006906
                               2     -0.00000530  3     -0.00000053
                               4      0.00203303
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08043294

     eff. pot. contribution     :  -2702.77530450
     total double counting contribution                 :  -1409.78111077

   Total contribution of atom 11 = -3309.41660339
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.28190797 p =  -429.08873204

       valence  contribution :  s =    -0.27730547 p =    -0.19009588
                                d =    -1.79886151
                                ns      0.00141025
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.63549262
                                   band energy per atom :   -2.2648526068

     coulomb  contribution :   0   1423.07471388  1     -0.00010513
                               2      0.00000405  3     -0.00000083
                               4      0.00001470
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07462668

     ex.-cor. contribution :   0   -130.08239108  1     -0.00006906
                               2     -0.00000530  3     -0.00000053
                               4      0.00203303
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08043294

     eff. pot. contribution     :  -2702.77530450
     total double counting contribution                 :  -1409.78111077

   Total contribution of atom 12 = -3309.41660339
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.28189835 p =  -429.08871174

       valence  contribution :  s =    -0.27730686 p =    -0.19009278
                                d =    -1.79884587
                                ns      0.00141030
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.63544531
                                   band energy per atom :   -2.2648352108

     coulomb  contribution :   0   1423.07469134  1     -0.00010513
                               2      0.00000406  3     -0.00000083
                               4      0.00001470
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.07460414

     ex.-cor. contribution :   0   -130.08238978  1     -0.00006909
                               2     -0.00000530  3     -0.00000053
                               4      0.00203314
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08043157

     eff. pot. contribution     :  -2702.77533811
     total double counting contribution                 :  -1409.78116554

   Total contribution of atom 13 = -3309.41661084
                                   sum of band energies :  -29.5398601908
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46591792
                                eV  :  -585355.06678603
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:14:10:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            3
10.11.2023 12:14:10:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.5157139960670     
 Born           1   2.1384227446620975E-002
 Born           2   3.1906968921146457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8156776547497264     
 Born           1   2.6775759732729446E-002
 Born           2   5.3314259032033322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9237658466826741     
 Born           1   2.5957034670947808E-002
 Born           2   4.9954038491924413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9235030572355134     
 Born           1   2.5957034670931359E-002
 Born           2   4.9954038474367853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8437228574600484     
 Born           1   2.5957034670944450E-002
 Born           2   4.9954038498898835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9237347257114710     
 Born           1   2.6775759732717647E-002
 Born           2   5.3314259048204808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8472378003567025     
 Born           1   2.5957034670943003E-002
 Born           2   4.9954038485172158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8469750109097767     
 Born           1   2.5957034670941192E-002
 Born           2   4.9954038484432292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8472377829454887     
 Born           1   2.6775759732722004E-002
 Born           2   5.3314259048648422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9237658466828425     
 Born           1   2.5957034670937840E-002
 Born           2   4.9954038485984869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8437228574603255     
 Born           1   2.5957034670964448E-002
 Born           2   4.9954038481433395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9235030572357874     
 Born           1   2.5957034670955708E-002
 Born           2   4.9954038479766299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9237347257115500     
 Born           1   2.6775759732739962E-002
 Born           2   5.3314259048980053E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.3243438416009     
 Born           1   2.1384227446620975E-002
 Born           2   3.1906968921146457E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2244782660125342     
 Born           1   2.6775759732729446E-002
 Born           2   5.3314259032033322E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9237658466826741     
 Born           1   2.5957034670947808E-002
 Born           2   4.9954038491924413E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9235030572355134     
 Born           1   2.5957034670931359E-002
 Born           2   4.9954038474367853E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8437228574600484     
 Born           1   2.5957034670944450E-002
 Born           2   4.9954038498898835E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9237347257114710     
 Born           1   2.6775759732717647E-002
 Born           2   5.3314259048204808E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8472378003567025     
 Born           1   2.5957034670943003E-002
 Born           2   4.9954038485172158E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8469750109097767     
 Born           1   2.5957034670941192E-002
 Born           2   4.9954038484432292E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8472377829454887     
 Born           1   2.6775759732722004E-002
 Born           2   5.3314259048648422E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9237658466828425     
 Born           1   2.5957034670937840E-002
 Born           2   4.9954038485984869E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8437228574603255     
 Born           1   2.5957034670964448E-002
 Born           2   4.9954038481433395E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9235030572357874     
 Born           1   2.5957034670955708E-002
 Born           2   4.9954038479766299E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9237347257115500     
 Born           1   2.6775759732739962E-002
 Born           2   5.3314259048980053E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.235352360423349     
 Born           1   2.1206009702571294E-002
 Born           2   3.1584426439402441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7357663860144683     
 Born           1   2.6547558722373642E-002
 Born           2   5.2771411236295661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9167973853331022     
 Born           1   2.5737109097141435E-002
 Born           2   4.9446574626872731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9165351105450017     
 Born           1   2.5737109097158446E-002
 Born           2   4.9446574635165712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8297948856106094     
 Born           1   2.5737109097160274E-002
 Born           2   4.9446574623412404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9167663637412899     
 Born           1   2.6547558722384641E-002
 Born           2   5.2771411224866849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8333014915985624     
 Born           1   2.5737109097134996E-002
 Born           2   4.9446574613495749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8330392168102279     
 Born           1   2.5737109097156565E-002
 Born           2   4.9446574612372150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8333014742491560     
 Born           1   2.6547558722365930E-002
 Born           2   5.2771411256878426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9167973853332687     
 Born           1   2.5737109097160697E-002
 Born           2   4.9446574630487108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8297948856108803     
 Born           1   2.5737109097132161E-002
 Born           2   4.9446574626264324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9165351105452735     
 Born           1   2.5737109097141983E-002
 Born           2   4.9446574621213466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9167663637413770     
 Born           1   2.6547558722365257E-002
 Born           2   5.2771411228141485E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.2720830685139     
 Born           1   2.1206009702571294E-002
 Born           2   3.1584426439402441E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1407083388234405     
 Born           1   2.6547558722373642E-002
 Born           2   5.2771411236295661E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9167973853331022     
 Born           1   2.5737109097141435E-002
 Born           2   4.9446574626872731E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9165351105450017     
 Born           1   2.5737109097158446E-002
 Born           2   4.9446574635165712E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8297948856106094     
 Born           1   2.5737109097160274E-002
 Born           2   4.9446574623412404E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9167663637412899     
 Born           1   2.6547558722384641E-002
 Born           2   5.2771411224866849E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8333014915985624     
 Born           1   2.5737109097134996E-002
 Born           2   4.9446574613495749E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8330392168102279     
 Born           1   2.5737109097156565E-002
 Born           2   4.9446574612372150E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8333014742491560     
 Born           1   2.6547558722365930E-002
 Born           2   5.2771411256878426E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9167973853332687     
 Born           1   2.5737109097160697E-002
 Born           2   4.9446574630487108E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8297948856108803     
 Born           1   2.5737109097132161E-002
 Born           2   4.9446574626264324E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9165351105452735     
 Born           1   2.5737109097141983E-002
 Born           2   4.9446574621213466E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9167663637413770     
 Born           1   2.6547558722365257E-002
 Born           2   5.2771411228141485E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.802251871587785     
 Born           1   2.0837764770375987E-002
 Born           2   3.0931301046493146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5706769218547683     
 Born           1   2.6074059890167284E-002
 Born           2   5.1658163320902239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9028460126512314     
 Born           1   2.5281064695599469E-002
 Born           2   4.8407401382353162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9025847769638458     
 Born           1   2.5281064695616029E-002
 Born           2   4.8407401374800352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8019100919558699     
 Born           1   2.5281064695602627E-002
 Born           2   4.8407401375517335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9028151868611682     
 Born           1   2.6074059890170385E-002
 Born           2   5.1658163291276258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8053999809310426     
 Born           1   2.5281064695584821E-002
 Born           2   4.8407401392185527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8051387452426875     
 Born           1   2.5281064695585481E-002
 Born           2   4.8407401380123155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8053999637074325     
 Born           1   2.6074059890182060E-002
 Born           2   5.1658163283256950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9028460126513962     
 Born           1   2.5281064695613628E-002
 Born           2   4.8407401370905037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8019100919561453     
 Born           1   2.5281064695587524E-002
 Born           2   4.8407401396616797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9025847769641224     
 Born           1   2.5281064695610304E-002
 Born           2   4.8407401386486059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9028151868612433     
 Born           1   2.6074059890147269E-002
 Born           2   5.1658163309515439E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.6629534676674     
 Born           1   2.0837764770375987E-002
 Born           2   3.0931301046493146E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9677649258294130     
 Born           1   2.6074059890167284E-002
 Born           2   5.1658163320902239E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9028460126512314     
 Born           1   2.5281064695599469E-002
 Born           2   4.8407401382353162E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9025847769638458     
 Born           1   2.5281064695616029E-002
 Born           2   4.8407401374800352E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8019100919558699     
 Born           1   2.5281064695602627E-002
 Born           2   4.8407401375517335E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9028151868611682     
 Born           1   2.6074059890170385E-002
 Born           2   5.1658163291276258E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8053999809310426     
 Born           1   2.5281064695584821E-002
 Born           2   4.8407401392185527E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8051387452426875     
 Born           1   2.5281064695585481E-002
 Born           2   4.8407401380123155E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8053999637074325     
 Born           1   2.6074059890182060E-002
 Born           2   5.1658163283256950E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9028460126513962     
 Born           1   2.5281064695613628E-002
 Born           2   4.8407401370905037E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8019100919561453     
 Born           1   2.5281064695587524E-002
 Born           2   4.8407401396616797E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9025847769641224     
 Born           1   2.5281064695610304E-002
 Born           2   4.8407401386486059E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9028151868612433     
 Born           1   2.6074059890147269E-002
 Born           2   5.1658163309515439E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.610927964076069     
 Born           1   2.0703666143028734E-002
 Born           2   3.0700389832502014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5144682140871595     
 Born           1   2.5902412945488840E-002
 Born           2   5.1266878591353716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8959322708702953     
 Born           1   2.5115595262735477E-002
 Born           2   4.8041860905537989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8956714363709444     
 Born           1   2.5115595262727910E-002
 Born           2   4.8041860935541089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7880913075583047     
 Born           1   2.5115595262734384E-002
 Born           2   4.8041860925197495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8959016108261113     
 Born           1   2.5902412945487716E-002
 Born           2   5.1266878599818726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7915730641996017     
 Born           1   2.5115595262716027E-002
 Born           2   4.8041860923479042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7913122296990789     
 Born           1   2.5115595262716672E-002
 Born           2   4.8041860918041632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7915730470478124     
 Born           1   2.5902412945518146E-002
 Born           2   5.1266878580473795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8959322708704596     
 Born           1   2.5115595262735560E-002
 Born           2   4.8041860932836967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7880913075585845     
 Born           1   2.5115595262745111E-002
 Born           2   4.8041860901185738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8956714363712148     
 Born           1   2.5115595262733346E-002
 Born           2   4.8041860913985707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8959016108261948     
 Born           1   2.5902412945514864E-002
 Born           2   5.1266878600952497E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.8296305436068     
 Born           1   2.0703666143028734E-002
 Born           2   3.0700389832502014E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9086017282099261     
 Born           1   2.5902412945488840E-002
 Born           2   5.1266878591353716E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8959322708702953     
 Born           1   2.5115595262735477E-002
 Born           2   4.8041860905537989E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8956714363709444     
 Born           1   2.5115595262727910E-002
 Born           2   4.8041860935541089E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7880913075583047     
 Born           1   2.5115595262734384E-002
 Born           2   4.8041860925197495E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8959016108261113     
 Born           1   2.5902412945487716E-002
 Born           2   5.1266878599818726E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7915730641996017     
 Born           1   2.5115595262716027E-002
 Born           2   4.8041860923479042E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7913122296990789     
 Born           1   2.5115595262716672E-002
 Born           2   4.8041860918041632E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7915730470478124     
 Born           1   2.5902412945518146E-002
 Born           2   5.1266878580473795E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8959322708704596     
 Born           1   2.5115595262735560E-002
 Born           2   4.8041860932836967E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7880913075585845     
 Born           1   2.5115595262745111E-002
 Born           2   4.8041860901185738E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8956714363712148     
 Born           1   2.5115595262733346E-002
 Born           2   4.8041860913985707E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8959016108261948     
 Born           1   2.5902412945514864E-002
 Born           2   5.1266878600952497E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.8959322708702984     
 Born           1   2.0715589681525922E-002
 Born           2   3.0748339764919105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5308900836442314     
 Born           1   2.5922646369452806E-002
 Born           2   5.1365551159232112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8874149693990110     
 Born           1   2.5134289271678680E-002
 Born           2   4.8132091079867334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8871542736426155     
 Born           1   2.5134289271653069E-002
 Born           2   4.8132091103668561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7710667691388604     
 Born           1   2.5134289271673809E-002
 Born           2   4.8132091107271480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8873847152264860     
 Born           1   2.5922646369443705E-002
 Born           2   5.1365551173185143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7745390057617554     
 Born           1   2.5134289271660729E-002
 Born           2   4.8132091088905589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7742783100041732     
 Born           1   2.5134289271660063E-002
 Born           2   4.8132091098682220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7745389887204315     
 Born           1   2.5922646369455932E-002
 Born           2   5.1365551162375295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8874149693991731     
 Born           1   2.5134289271652368E-002
 Born           2   4.8132091119675410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7710667691391322     
 Born           1   2.5134289271676453E-002
 Born           2   4.8132091075073264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8871542736428863     
 Born           1   2.5134289271678954E-002
 Born           2   4.8132091111561735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8873847152265690     
 Born           1   2.5922646369447730E-002
 Born           2   5.1365551142591919E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.0562406515294     
 Born           1   2.0715589681525922E-002
 Born           2   3.0748339764919105E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9244215342704321     
 Born           1   2.5922646369452806E-002
 Born           2   5.1365551159232112E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8874149693990110     
 Born           1   2.5134289271678680E-002
 Born           2   4.8132091079867334E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8871542736426155     
 Born           1   2.5134289271653069E-002
 Born           2   4.8132091103668561E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7710667691388604     
 Born           1   2.5134289271673809E-002
 Born           2   4.8132091107271480E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8873847152264860     
 Born           1   2.5922646369443705E-002
 Born           2   5.1365551173185143E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7745390057617554     
 Born           1   2.5134289271660729E-002
 Born           2   4.8132091088905589E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7742783100041732     
 Born           1   2.5134289271660063E-002
 Born           2   4.8132091098682220E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7745389887204315     
 Born           1   2.5922646369455932E-002
 Born           2   5.1365551162375295E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8874149693991731     
 Born           1   2.5134289271652368E-002
 Born           2   4.8132091119675410E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7710667691391322     
 Born           1   2.5134289271676453E-002
 Born           2   4.8132091075073264E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8871542736428863     
 Born           1   2.5134289271678954E-002
 Born           2   4.8132091111561735E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8873847152265690     
 Born           1   2.5922646369447730E-002
 Born           2   5.1365551142591919E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.6354870490127609     
 Born           1   2.0738161764981240E-002
 Born           2   3.0836482308481037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5609013516344890     
 Born           1   2.5960480145088061E-002
 Born           2   5.1546339122501732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8722722077451071     
 Born           1   2.5169303202902255E-002
 Born           2   4.8297465442539709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8720117616683090     
 Born           1   2.5169303202869926E-002
 Born           2   4.8297465460389512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7407991434452104     
 Born           1   2.5169303202891923E-002
 Born           2   4.8297465452709092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8722426735419062     
 Born           1   2.5960480145088487E-002
 Born           2   5.1546339144971889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7442544519079455     
 Born           1   2.5169303202886812E-002
 Born           2   4.8297465451285406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7439940058299293     
 Born           1   2.5169303202883856E-002
 Born           2   4.8297465440798054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7442544350625688     
 Born           1   2.5960480145073898E-002
 Born           2   5.1546339154145229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8722722077452705     
 Born           1   2.5169303202882569E-002
 Born           2   4.8297465444580828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7407991434454804     
 Born           1   2.5169303202886927E-002
 Born           2   4.8297465440040657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8720117616685785     
 Born           1   2.5169303202890687E-002
 Born           2   4.8297465428693438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8722426735419848     
 Born           1   2.5960480145073139E-002
 Born           2   5.1546339110892393E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.1406646011694     
 Born           1   2.0738161764981240E-002
 Born           2   3.0836482308481037E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9533511965829513     
 Born           1   2.5960480145088061E-002
 Born           2   5.1546339122501732E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8722722077451071     
 Born           1   2.5169303202902255E-002
 Born           2   4.8297465442539709E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8720117616683090     
 Born           1   2.5169303202869926E-002
 Born           2   4.8297465460389512E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7407991434452104     
 Born           1   2.5169303202891923E-002
 Born           2   4.8297465452709092E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8722426735419062     
 Born           1   2.5960480145088487E-002
 Born           2   5.1546339144971889E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7442544519079455     
 Born           1   2.5169303202886812E-002
 Born           2   4.8297465451285406E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7439940058299293     
 Born           1   2.5169303202883856E-002
 Born           2   4.8297465440798054E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7442544350625688     
 Born           1   2.5960480145073898E-002
 Born           2   5.1546339154145229E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8722722077452705     
 Born           1   2.5169303202882569E-002
 Born           2   4.8297465444580828E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7407991434454804     
 Born           1   2.5169303202886927E-002
 Born           2   4.8297465440040657E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8720117616685785     
 Born           1   2.5169303202890687E-002
 Born           2   4.8297465428693438E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8722426735419848     
 Born           1   2.5960480145073139E-002
 Born           2   5.1546339110892393E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.3800073956225978     
 Born           1   2.0773310438809828E-002
 Born           2   3.0968075127506910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6053184652465164     
 Born           1   2.6018383211035150E-002
 Born           2   5.1814930640202707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8508039680957209     
 Born           1   2.5223018417613791E-002
 Born           2   4.8543278370009260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8505438825223606     
 Born           1   2.5223018417651615E-002
 Born           2   4.8543278362942484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6978880467937296     
 Born           1   2.5223018417644124E-002
 Born           2   4.8543278369981884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8507754510850813     
 Born           1   2.6018383211026737E-002
 Born           2   5.1814930639600636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7013193500298467     
 Born           1   2.5223018417632925E-002
 Born           2   4.8543278360567844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7010592644552256     
 Born           1   2.5223018417636394E-002
 Born           2   4.8543278362348585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7013193334612664     
 Born           1   2.6018383211012117E-002
 Born           2   5.1814930657058365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8508039680958799     
 Born           1   2.5223018417643288E-002
 Born           2   4.8543278367301228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6978880467940005     
 Born           1   2.5223018417603455E-002
 Born           2   4.8543278378225628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8505438825226275     
 Born           1   2.5223018417639749E-002
 Born           2   4.8543278356184889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8507754510851635     
 Born           1   2.6018383211028479E-002
 Born           2   5.1814930641614372E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.2063591444326     
 Born           1   2.0773310438809828E-002
 Born           2   3.0968075127506910E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9962083017269006     
 Born           1   2.6018383211035150E-002
 Born           2   5.1814930640202707E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8508039680957209     
 Born           1   2.5223018417613791E-002
 Born           2   4.8543278370009260E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8505438825223606     
 Born           1   2.5223018417651615E-002
 Born           2   4.8543278362942484E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6978880467937296     
 Born           1   2.5223018417644124E-002
 Born           2   4.8543278369981884E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8507754510850813     
 Born           1   2.6018383211026737E-002
 Born           2   5.1814930639600636E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7013193500298467     
 Born           1   2.5223018417632925E-002
 Born           2   4.8543278360567844E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7010592644552256     
 Born           1   2.5223018417636394E-002
 Born           2   4.8543278362348585E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7013193334612664     
 Born           1   2.6018383211012117E-002
 Born           2   5.1814930657058365E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8508039680958799     
 Born           1   2.5223018417643288E-002
 Born           2   4.8543278367301228E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6978880467940005     
 Born           1   2.5223018417603455E-002
 Born           2   4.8543278378225628E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8505438825226275     
 Born           1   2.5223018417639749E-002
 Born           2   4.8543278356184889E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8507754510851635     
 Born           1   2.6018383211028479E-002
 Born           2   5.1814930641614372E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.0709980983196701     
 Born           1   2.0823820087286626E-002
 Born           2   3.1147847325509038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6653315935898005     
 Born           1   2.6099924947982737E-002
 Born           2   5.2179594746740487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8234347953094581     
 Born           1   2.5298876987854321E-002
 Born           2   4.8877225175850168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8231751802462450     
 Born           1   2.5298876987846892E-002
 Born           2   4.8877225201427500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6431820753431134     
 Born           1   2.5298876987867671E-002
 Born           2   4.8877225209031972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8234075691709211     
 Born           1   2.6099924947991196E-002
 Born           2   5.2179594742743121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6465827654902894     
 Born           1   2.5298876987850303E-002
 Born           2   4.8877225216487048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6463231504257454     
 Born           1   2.5298876987855407E-002
 Born           2   4.8877225220510881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6465827492728895     
 Born           1   2.6099924947973991E-002
 Born           2   5.2179594736311580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8234347953096188     
 Born           1   2.5298876987872553E-002
 Born           2   4.8877225201629087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6431820753433799     
 Born           1   2.5298876987851347E-002
 Born           2   4.8877225184776702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8231751802465106     
 Born           1   2.5298876987844596E-002
 Born           2   4.8877225202404196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8234075691710001     
 Born           1   2.6099924947963954E-002
 Born           2   5.2179594741891013E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.4283449115908     
 Born           1   2.0823820087286626E-002
 Born           2   3.1147847325509038E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0541819619350736     
 Born           1   2.6099924947982737E-002
 Born           2   5.2179594746740487E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8234347953094581     
 Born           1   2.5298876987854321E-002
 Born           2   4.8877225175850168E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8231751802462450     
 Born           1   2.5298876987846892E-002
 Born           2   4.8877225201427500E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6431820753431134     
 Born           1   2.5298876987867671E-002
 Born           2   4.8877225209031972E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8234075691709211     
 Born           1   2.6099924947991196E-002
 Born           2   5.2179594742743121E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6465827654902894     
 Born           1   2.5298876987850303E-002
 Born           2   4.8877225216487048E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6463231504257454     
 Born           1   2.5298876987855407E-002
 Born           2   4.8877225220510881E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6465827492728895     
 Born           1   2.6099924947973991E-002
 Born           2   5.2179594736311580E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8234347953096188     
 Born           1   2.5298876987872553E-002
 Born           2   4.8877225201629087E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6431820753433799     
 Born           1   2.5298876987851347E-002
 Born           2   4.8877225184776702E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8231751802465106     
 Born           1   2.5298876987844596E-002
 Born           2   4.8877225202404196E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8234075691710001     
 Born           1   2.6099924947963954E-002
 Born           2   5.2179594741891013E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.547560546467260     
 Born           1   2.0893339136477840E-002
 Born           2   3.1382064165311470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7425257646911616     
 Born           1   2.6209793951126222E-002
 Born           2   5.2651322150555311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7906963715230129     
 Born           1   2.5401398298054781E-002
 Born           2   4.9309529782004905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7904373350229954     
 Born           1   2.5401398298042523E-002
 Born           2   4.9309529784873210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5777439738584471     
 Born           1   2.5401398298050382E-002
 Born           2   4.9309529769237374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7906706809147734     
 Born           1   2.6209793951132203E-002
 Born           2   5.2651322149096747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5811080315956128     
 Born           1   2.5401398298052554E-002
 Born           2   4.9309529767592965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5808489950941693     
 Born           1   2.5401398298048779E-002
 Born           2   4.9309529772127356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5811080157957988     
 Born           1   2.6209793951123151E-002
 Born           2   5.2651322165034872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7906963715231687     
 Born           1   2.5401398298046343E-002
 Born           2   4.9309529770711097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5777439738587153     
 Born           1   2.5401398298047346E-002
 Born           2   4.9309529777380627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7904373350232521     
 Born           1   2.5401398298031383E-002
 Born           2   4.9309529794967430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7906706809148498     
 Born           1   2.6209793951106702E-002
 Born           2   5.2651322185275869E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1063.0272746027326     
 Born           1   2.0893339136477840E-002
 Born           2   3.1382064165311470E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1288499861070820     
 Born           1   2.6209793951126222E-002
 Born           2   5.2651322150555311E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7906963715230129     
 Born           1   2.5401398298054781E-002
 Born           2   4.9309529782004905E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7904373350229954     
 Born           1   2.5401398298042523E-002
 Born           2   4.9309529784873210E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5777439738584471     
 Born           1   2.5401398298050382E-002
 Born           2   4.9309529769237374E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7906706809147734     
 Born           1   2.6209793951132203E-002
 Born           2   5.2651322149096747E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5811080315956128     
 Born           1   2.5401398298052554E-002
 Born           2   4.9309529767592965E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5808489950941693     
 Born           1   2.5401398298048779E-002
 Born           2   4.9309529772127356E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5811080157957988     
 Born           1   2.6209793951123151E-002
 Born           2   5.2651322165034872E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7906963715231687     
 Born           1   2.5401398298046343E-002
 Born           2   4.9309529770711097E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5777439738587153     
 Born           1   2.5401398298047346E-002
 Born           2   4.9309529777380627E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7904373350232521     
 Born           1   2.5401398298031383E-002
 Born           2   4.9309529794967430E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7906706809148498     
 Born           1   2.6209793951106702E-002
 Born           2   5.2651322185275869E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.748847839396142     
 Born           1   2.0986381225853439E-002
 Born           2   3.1678587169658615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8388912543070104     
 Born           1   2.6353809801341267E-002
 Born           2   5.3243961072222705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7532073348380064     
 Born           1   2.5536188722393778E-002
 Born           2   4.9853067475262111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7529489815017301     
 Born           1   2.5536188722410404E-002
 Born           2   4.9853067463283886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5028102959389686     
 Born           1   2.5536188722412239E-002
 Born           2   4.9853067469555684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7531833912088644     
 Born           1   2.6353809801329928E-002
 Born           2   5.3243961077476634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5061323878963035     
 Born           1   2.5536188722403711E-002
 Born           2   4.9853067458662969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5058740345584631     
 Born           1   2.5536188722415538E-002
 Born           2   4.9853067458277339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5061323725713480     
 Born           1   2.6353809801332694E-002
 Born           2   5.3243961066437579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7532073348381614     
 Born           1   2.5536188722414813E-002
 Born           2   4.9853067458710993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5028102959392324     
 Born           1   2.5536188722387332E-002
 Born           2   4.9853067468360046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7529489815019841     
 Born           1   2.5536188722430513E-002
 Born           2   4.9853067450186636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7531833912089398     
 Born           1   2.6353809801309521E-002
 Born           2   5.3243961084577514E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.2629280680890     
 Born           1   2.0986381225853439E-002
 Born           2   3.1678587169658615E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2221834664897475     
 Born           1   2.6353809801341267E-002
 Born           2   5.3243961072222705E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7532073348380064     
 Born           1   2.5536188722393778E-002
 Born           2   4.9853067475262111E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7529489815017301     
 Born           1   2.5536188722410404E-002
 Born           2   4.9853067463283886E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5028102959389686     
 Born           1   2.5536188722412239E-002
 Born           2   4.9853067469555684E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7531833912088644     
 Born           1   2.6353809801329928E-002
 Born           2   5.3243961077476634E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5061323878963035     
 Born           1   2.5536188722403711E-002
 Born           2   4.9853067458662969E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5058740345584631     
 Born           1   2.5536188722415538E-002
 Born           2   4.9853067458277339E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5061323725713480     
 Born           1   2.6353809801332694E-002
 Born           2   5.3243961066437579E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7532073348381614     
 Born           1   2.5536188722414813E-002
 Born           2   4.9853067458710993E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5028102959392324     
 Born           1   2.5536188722387332E-002
 Born           2   4.9853067468360046E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7529489815019841     
 Born           1   2.5536188722430513E-002
 Born           2   4.9853067450186636E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7531833912089398     
 Born           1   2.6353809801309521E-002
 Born           2   5.3243961084577514E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.647257186134208     
 Born           1   2.1108316107110517E-002
 Born           2   3.2046930402734238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9568115394551642     
 Born           1   2.6538924923553368E-002
 Born           2   5.3974356680333999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7116469860915724     
 Born           1   2.5709941341016722E-002
 Born           2   5.0523490241943324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7113894155480449     
 Born           1   2.5709941341010640E-002
 Born           2   5.0523490264630560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4197388480105193     
 Born           1   2.5709941341012447E-002
 Born           2   5.0523490273390493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7116249649081596     
 Born           1   2.6538924923551768E-002
 Born           2   5.3974356662280820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4230143951228058     
 Born           1   2.5709941341014952E-002
 Born           2   5.0523490254989807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4227568245775117     
 Born           1   2.5709941341013735E-002
 Born           2   5.0523490260736017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4230143803200779     
 Born           1   2.6538924923562031E-002
 Born           2   5.3974356652338422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7116469860917243     
 Born           1   2.5709941341024747E-002
 Born           2   5.0523490261069884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4197388480107733     
 Born           1   2.5709941341010137E-002
 Born           2   5.0523490252186385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7113894155482887     
 Born           1   2.5709941341006702E-002
 Born           2   5.0523490272029013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7116249649082325     
 Born           1   2.6538924923562374E-002
 Born           2   5.3974356663095212E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.4264343402431     
 Born           1   2.1108316107110517E-002
 Born           2   3.2046930402734238E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3365260560607704     
 Born           1   2.6538924923553368E-002
 Born           2   5.3974356680333999E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7116469860915724     
 Born           1   2.5709941341016722E-002
 Born           2   5.0523490241943324E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7113894155480449     
 Born           1   2.5709941341010640E-002
 Born           2   5.0523490264630560E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4197388480105193     
 Born           1   2.5709941341012447E-002
 Born           2   5.0523490273390493E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7116249649081596     
 Born           1   2.6538924923551768E-002
 Born           2   5.3974356662280820E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4230143951228058     
 Born           1   2.5709941341014952E-002
 Born           2   5.0523490254989807E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4227568245775117     
 Born           1   2.5709941341013735E-002
 Born           2   5.0523490260736017E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4230143803200779     
 Born           1   2.6538924923562031E-002
 Born           2   5.3974356652338422E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7116469860917243     
 Born           1   2.5709941341024747E-002
 Born           2   5.0523490261069884E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4197388480107733     
 Born           1   2.5709941341010137E-002
 Born           2   5.0523490252186385E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7113894155482887     
 Born           1   2.5709941341006702E-002
 Born           2   5.0523490272029013E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7116249649082325     
 Born           1   2.6538924923562374E-002
 Born           2   5.3974356663095212E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.240978264205971     
 Born           1   2.1265337515378333E-002
 Born           2   3.2498292791488509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0989979707304016     
 Born           1   2.6773201287627960E-002
 Born           2   5.4862460646110501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6885092858882356     
 Born           1   2.5930410962591209E-002
 Born           2   5.1339323260483680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6664637931263373     
 Born           1   2.5930410962589981E-002
 Born           2   5.1339323278513914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3811422401962501     
 Born           1   2.5930410962587656E-002
 Born           2   5.1339323267475523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6926329651054597     
 Born           1   2.6773201287654036E-002
 Born           2   5.4862460627765176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3331643337423253     
 Born           1   2.5930410962584124E-002
 Born           2   5.1339323265116543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3811422401941593     
 Born           1   2.5930410962581744E-002
 Born           2   5.1339323272925381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3331643194989953     
 Born           1   2.6773201287661769E-002
 Born           2   5.4862460638086693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6885092858885646     
 Born           1   2.5930410962586133E-002
 Born           2   5.1339323269762688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3811422401965263     
 Born           1   2.5930410962590102E-002
 Born           2   5.1339323268637625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6664637931265731     
 Born           1   2.5930410962588624E-002
 Born           2   5.1339323255574975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6926329651055414     
 Born           1   2.6773201287636685E-002
 Born           2   5.4862460635601600E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.8310348618854     
 Born           1   2.1265337515378333E-002
 Born           2   3.2498292791488509E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4745157416683261     
 Born           1   2.6773201287627960E-002
 Born           2   5.4862460646110501E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6885092858882356     
 Born           1   2.5930410962591209E-002
 Born           2   5.1339323260483680E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6664637931263373     
 Born           1   2.5930410962589981E-002
 Born           2   5.1339323278513914E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3811422401962501     
 Born           1   2.5930410962587656E-002
 Born           2   5.1339323267475523E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6926329651054597     
 Born           1   2.6773201287654036E-002
 Born           2   5.4862460627765176E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3331643337423253     
 Born           1   2.5930410962584124E-002
 Born           2   5.1339323265116543E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3811422401941593     
 Born           1   2.5930410962581744E-002
 Born           2   5.1339323272925381E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3331643194989953     
 Born           1   2.6773201287661769E-002
 Born           2   5.4862460638086693E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6885092858885646     
 Born           1   2.5930410962586133E-002
 Born           2   5.1339323269762688E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3811422401965263     
 Born           1   2.5930410962590102E-002
 Born           2   5.1339323268637625E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6664637931265731     
 Born           1   2.5930410962588624E-002
 Born           2   5.1339323255574975E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6926329651055414     
 Born           1   2.6773201287636685E-002
 Born           2   5.4862460635601600E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.556737080896049     
 Born           1   2.1464384294106468E-002
 Born           2   3.3045525768692444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2683119995663343     
 Born           1   2.7065733207643931E-002
 Born           2   5.5931344839182231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7021300282262870     
 Born           1   2.6206336736969121E-002
 Born           2   5.2321970595667392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6188557971137758     
 Born           1   2.6206336736952496E-002
 Born           2   5.2321970596621496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4084529505386474     
 Born           1   2.6206336736962099E-002
 Born           2   5.2321970600755126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7063229344349629     
 Born           1   2.7065733207651297E-002
 Born           2   5.5931344838602724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2379495371307909     
 Born           1   2.6206336736964726E-002
 Born           2   5.2321970599989577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4084529505365451     
 Born           1   2.6206336736950678E-002
 Born           2   5.2321970599157574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2379495234739935     
 Born           1   2.7065733207646627E-002
 Born           2   5.5931344823578244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7021300282266210     
 Born           1   2.6206336736954657E-002
 Born           2   5.2321970599141324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4084529505389343     
 Born           1   2.6206336736970839E-002
 Born           2   5.2321970585939801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6188557971140143     
 Born           1   2.6206336736978014E-002
 Born           2   5.2321970583838631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7063229344350503     
 Born           1   2.7065733207641933E-002
 Born           2   5.5931344838002544E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.8009561471465     
 Born           1   2.1464384294106468E-002
 Born           2   3.3045525768692444E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6388880438090032     
 Born           1   2.7065733207643931E-002
 Born           2   5.5931344839182231E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7021300282262870     
 Born           1   2.6206336736969121E-002
 Born           2   5.2321970595667392E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6188557971137758     
 Born           1   2.6206336736952496E-002
 Born           2   5.2321970596621496E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4084529505386474     
 Born           1   2.6206336736962099E-002
 Born           2   5.2321970600755126E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7063229344349629     
 Born           1   2.7065733207651297E-002
 Born           2   5.5931344838602724E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2379495371307909     
 Born           1   2.6206336736964726E-002
 Born           2   5.2321970599989577E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4084529505365451     
 Born           1   2.6206336736950678E-002
 Born           2   5.2321970599157574E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2379495234739935     
 Born           1   2.7065733207646627E-002
 Born           2   5.5931344823578244E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7021300282266210     
 Born           1   2.6206336736954657E-002
 Born           2   5.2321970599141324E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4084529505389343     
 Born           1   2.6206336736970839E-002
 Born           2   5.2321970585939801E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6188557971140143     
 Born           1   2.6206336736978014E-002
 Born           2   5.2321970583838631E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7063229344350503     
 Born           1   2.7065733207641933E-002
 Born           2   5.5931344838002544E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.656264584211023     
 Born           1   2.1712972999869910E-002
 Born           2   3.3702963283369754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4673667017549414     
 Born           1   2.7426465336531293E-002
 Born           2   5.7206997589460821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7204971032008070     
 Born           1   2.6547263323667487E-002
 Born           2   5.3495517920649512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5691612351755233     
 Born           1   2.6547263323657685E-002
 Born           2   5.3495517912244492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4452701951838014     
 Born           1   2.6547263323667348E-002
 Born           2   5.3495517931093238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7247731057607898     
 Born           1   2.7426465336527237E-002
 Born           2   5.7206997600605606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1385615847574755     
 Born           1   2.6547263323644297E-002
 Born           2   5.3495517948966454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4452701951816698     
 Born           1   2.6547263323646451E-002
 Born           2   5.3495517931694896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1385615717050106     
 Born           1   2.7426465336523060E-002
 Born           2   5.7206997598775107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7204971032011387     
 Born           1   2.6547263323662511E-002
 Born           2   5.3495517914496360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4452701951840847     
 Born           1   2.6547263323644515E-002
 Born           2   5.3495517929026749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5691612351757489     
 Born           1   2.6547263323653661E-002
 Born           2   5.3495517922087178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7247731057608728     
 Born           1   2.7426465336512360E-002
 Born           2   5.7206997589716977E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.65747786745658     
 Born           1   2.1712972999869910E-002
 Born           2   3.3702963283369754E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8320499999930240     
 Born           1   2.7426465336531293E-002
 Born           2   5.7206997589460821E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7204971032008070     
 Born           1   2.6547263323667487E-002
 Born           2   5.3495517920649512E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5691612351755233     
 Born           1   2.6547263323657685E-002
 Born           2   5.3495517912244492E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4452701951838014     
 Born           1   2.6547263323667348E-002
 Born           2   5.3495517931093238E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7247731057607898     
 Born           1   2.7426465336527237E-002
 Born           2   5.7206997600605606E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1385615847574755     
 Born           1   2.6547263323644297E-002
 Born           2   5.3495517948966454E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4452701951816698     
 Born           1   2.6547263323646451E-002
 Born           2   5.3495517931694896E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1385615717050106     
 Born           1   2.7426465336523060E-002
 Born           2   5.7206997598775107E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7204971032011387     
 Born           1   2.6547263323662511E-002
 Born           2   5.3495517914496360E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4452701951840847     
 Born           1   2.6547263323644515E-002
 Born           2   5.3495517929026749E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5691612351757489     
 Born           1   2.6547263323653661E-002
 Born           2   5.3495517922087178E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7247731057608728     
 Born           1   2.7426465336512360E-002
 Born           2   5.7206997589716977E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.643763648945026     
 Born           1   2.2018871039337279E-002
 Born           2   3.4485987437744167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6977213345189366     
 Born           1   2.7865819012246482E-002
 Born           2   5.8717691521942784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7444750247977741     
 Born           1   2.6963177044886853E-002
 Born           2   5.4886135193062152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5177932838916459     
 Born           1   2.6963177044868638E-002
 Born           2   5.4886135219009637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4933249163329139     
 Born           1   2.6963177044890600E-002
 Born           2   5.4886135219515655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7488499073832862     
 Born           1   2.7865819012242173E-002
 Born           2   5.8717691533741499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0358267845761837     
 Born           1   2.6963177044893004E-002
 Born           2   5.4886135206495084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4933249163307591     
 Born           1   2.6963177044893993E-002
 Born           2   5.4886135208298729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0358267721378098     
 Born           1   2.7865819012196254E-002
 Born           2   5.8717691561258001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7444750247981160     
 Born           1   2.6963177044881922E-002
 Born           2   5.4886135219980012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4933249163331972     
 Born           1   2.6963177044889142E-002
 Born           2   5.4886135208448966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5177932838918609     
 Born           1   2.6963177044877929E-002
 Born           2   5.4886135198722500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7488499073833692     
 Born           1   2.7865819012218459E-002
 Born           2   5.8717691535677877E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.70055270421346     
 Born           1   2.2018871039337279E-002
 Born           2   3.4485987437744167E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0552366167386475     
 Born           1   2.7865819012246482E-002
 Born           2   5.8717691521942784E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7444750247977741     
 Born           1   2.6963177044886853E-002
 Born           2   5.4886135193062152E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5177932838916459     
 Born           1   2.6963177044868638E-002
 Born           2   5.4886135219009637E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4933249163329139     
 Born           1   2.6963177044890600E-002
 Born           2   5.4886135219515655E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7488499073832862     
 Born           1   2.7865819012242173E-002
 Born           2   5.8717691533741499E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0358267845761837     
 Born           1   2.6963177044893004E-002
 Born           2   5.4886135206495084E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4933249163307591     
 Born           1   2.6963177044893993E-002
 Born           2   5.4886135208298729E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0358267721378098     
 Born           1   2.7865819012196254E-002
 Born           2   5.8717691561258001E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7444750247981160     
 Born           1   2.6963177044881922E-002
 Born           2   5.4886135219980012E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4933249163331972     
 Born           1   2.6963177044889142E-002
 Born           2   5.4886135208448966E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5177932838918609     
 Born           1   2.6963177044877929E-002
 Born           2   5.4886135198722500E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7488499073833692     
 Born           1   2.7865819012218459E-002
 Born           2   5.8717691535677877E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.668426049369366     
 Born           1   2.2389494343465034E-002
 Born           2   3.5410117938236883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9583837035858194     
 Born           1   2.8393984295975939E-002
 Born           2   6.0492565801724445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7748685081714406     
 Born           1   2.7463819883645664E-002
 Born           2   5.6520748030409459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4648497920562540     
 Born           1   2.7463819883636009E-002
 Born           2   5.6520748040919139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5542284746491921     
 Born           1   2.7463819883637348E-002
 Born           2   5.6520748052929985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7793599849210788     
 Born           1   2.8393984295962880E-002
 Born           2   6.0492565809195859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9299407690606936     
 Born           1   2.7463819883640272E-002
 Born           2   5.6520748042875168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5542284746469965     
 Born           1   2.7463819883640529E-002
 Born           2   5.6520748050820588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9299407572400478     
 Born           1   2.8393984295975415E-002
 Born           2   6.0492565787186148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7748685081717848     
 Born           1   2.7463819883656804E-002
 Born           2   5.6520748035789440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5542284746494790     
 Born           1   2.7463819883644526E-002
 Born           2   5.6520748035519189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4648497920564627     
 Born           1   2.7463819883634694E-002
 Born           2   5.6520748055451880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7793599849211610     
 Born           1   2.8393984295983731E-002
 Born           2   6.0492565798828155E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.18341357969723     
 Born           1   2.2389494343465034E-002
 Born           2   3.5410117938236883E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3069657162311010     
 Born           1   2.8393984295975939E-002
 Born           2   6.0492565801724445E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7748685081714406     
 Born           1   2.7463819883645664E-002
 Born           2   5.6520748030409459E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4648497920562540     
 Born           1   2.7463819883636009E-002
 Born           2   5.6520748040919139E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5542284746491921     
 Born           1   2.7463819883637348E-002
 Born           2   5.6520748052929985E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7793599849210788     
 Born           1   2.8393984295962880E-002
 Born           2   6.0492565809195859E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9299407690606936     
 Born           1   2.7463819883640272E-002
 Born           2   5.6520748042875168E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5542284746469965     
 Born           1   2.7463819883640529E-002
 Born           2   5.6520748050820588E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9299407572400478     
 Born           1   2.8393984295975415E-002
 Born           2   6.0492565787186148E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7748685081717848     
 Born           1   2.7463819883656804E-002
 Born           2   5.6520748035789440E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5542284746494790     
 Born           1   2.7463819883644526E-002
 Born           2   5.6520748035519189E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4648497920564627     
 Born           1   2.7463819883634694E-002
 Born           2   5.6520748055451880E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7793599849211610     
 Born           1   2.8393984295983731E-002
 Born           2   6.0492565798828155E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.908490127110475     
 Born           1   2.2830849311845185E-002
 Born           2   3.6489285772317230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2432905001397545     
 Born           1   2.9019654554466642E-002
 Born           2   6.2558848767970546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8123027088506976     
 Born           1   2.8057467070675308E-002
 Born           2   5.8424445229533547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4409419928808025     
 Born           1   2.8057467070683066E-002
 Born           2   5.8424445215971540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6292329182556911     
 Born           1   2.8057467070688409E-002
 Born           2   5.8424445228712800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8169302311078788     
 Born           1   2.9019654554458207E-002
 Born           2   6.2558848764665098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8784523872508325     
 Born           1   2.8057467070671308E-002
 Born           2   5.8424445231857806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6292329182534617     
 Born           1   2.8057467070679840E-002
 Born           2   5.8424445235133689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8785178645573737     
 Born           1   2.9019654554456160E-002
 Born           2   6.2558848763835073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8123027088510506     
 Born           1   2.8057467070697402E-002
 Born           2   5.8424445216809141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6292329182559904     
 Born           1   2.8057467070664671E-002
 Born           2   5.8424445239056115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4409419928805485     
 Born           1   2.8057467070681255E-002
 Born           2   5.8424445214832430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8169302311079658     
 Born           1   2.9019654554445679E-002
 Born           2   6.2558848779366676E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.27670876175273     
 Born           1   2.2830849311845185E-002
 Born           2   3.6489285772317230E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5804732754813831     
 Born           1   2.9019654554466642E-002
 Born           2   6.2558848767970546E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8123027088506976     
 Born           1   2.8057467070675308E-002
 Born           2   5.8424445229533547E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4409419928808025     
 Born           1   2.8057467070683066E-002
 Born           2   5.8424445215971540E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6292329182556911     
 Born           1   2.8057467070688409E-002
 Born           2   5.8424445228712800E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8169302311078788     
 Born           1   2.9019654554458207E-002
 Born           2   6.2558848764665098E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8784523872508325     
 Born           1   2.8057467070671308E-002
 Born           2   5.8424445231857806E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6292329182534617     
 Born           1   2.8057467070679840E-002
 Born           2   5.8424445235133689E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8785178645573737     
 Born           1   2.9019654554456160E-002
 Born           2   6.2558848763835073E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8123027088510506     
 Born           1   2.8057467070697402E-002
 Born           2   5.8424445216809141E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6292329182559904     
 Born           1   2.8057467070664671E-002
 Born           2   5.8424445239056115E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4409419928805485     
 Born           1   2.8057467070681255E-002
 Born           2   5.8424445214832430E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8169302311079658     
 Born           1   2.9019654554445679E-002
 Born           2   6.2558848779366676E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.517020923094353     
 Born           1   2.3345760673699850E-002
 Born           2   3.7732789377654799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5377049969223879     
 Born           1   2.9747880190449036E-002
 Born           2   6.4936858199688658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8570283922556028     
 Born           1   2.8748858246394112E-002
 Born           2   6.0615822817878178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4798373428195180     
 Born           1   2.8748858246406325E-002
 Born           2   6.0615822798129673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7188409547136789     
 Born           1   2.8748858246406432E-002
 Born           2   6.0615822820505356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8618125882590748     
 Born           1   2.9747880190436452E-002
 Born           2   6.4936858217180647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9561360049789691     
 Born           1   2.8748858246390643E-002
 Born           2   6.0615822816953950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7188409547113848     
 Born           1   2.8748858246395188E-002
 Born           2   6.0615822819581921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9562039513768807     
 Born           1   2.9747880190431817E-002
 Born           2   6.4936858209974430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8570283922559696     
 Born           1   2.8748858246402768E-002
 Born           2   6.0615822806465663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7188409547139791     
 Born           1   2.8748858246383784E-002
 Born           2   6.0615822835690915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4798373428192502     
 Born           1   2.8748858246394265E-002
 Born           2   6.0615822809292402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8618125882591610     
 Born           1   2.9747880190442638E-002
 Born           2   6.4936858204389243E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   944.01802518770319     
 Born           1   2.3345760673699850E-002
 Born           2   3.7732789377654799E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8601065651255482     
 Born           1   2.9747880190449036E-002
 Born           2   6.4936858199688658E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8570283922556028     
 Born           1   2.8748858246394112E-002
 Born           2   6.0615822817878178E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4798373428195180     
 Born           1   2.8748858246406325E-002
 Born           2   6.0615822798129673E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7188409547136789     
 Born           1   2.8748858246406432E-002
 Born           2   6.0615822820505356E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8618125882590748     
 Born           1   2.9747880190436452E-002
 Born           2   6.4936858217180647E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9561360049789691     
 Born           1   2.8748858246390643E-002
 Born           2   6.0615822816953950E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7188409547113848     
 Born           1   2.8748858246395188E-002
 Born           2   6.0615822819581921E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9562039513768807     
 Born           1   2.9747880190431817E-002
 Born           2   6.4936858209974430E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8570283922559696     
 Born           1   2.8748858246402768E-002
 Born           2   6.0615822806465663E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7188409547139791     
 Born           1   2.8748858246383784E-002
 Born           2   6.0615822835690915E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4798373428192502     
 Born           1   2.8748858246394265E-002
 Born           2   6.0615822809292402E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8618125882591610     
 Born           1   2.9747880190442638E-002
 Born           2   6.4936858204389243E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.060406121114859     
 Born           1   2.3931068282359979E-002
 Born           2   3.9140277734885554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8146031482599803     
 Born           1   3.0576634891018917E-002
 Born           2   6.7631628298450204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9086207633628249     
 Born           1   2.9535893421111108E-002
 Born           2   6.3099201177448791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5247011599827212     
 Born           1   2.9535893421095184E-002
 Born           2   6.3099201189451289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8222030077907094     
 Born           1   2.9535893421112534E-002
 Born           2   6.3099201201381185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9135822753759886     
 Born           1   3.0576634891009070E-002
 Born           2   6.7631628289820131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0457424318864419     
 Born           1   2.9535893421093713E-002
 Born           2   6.3099201199402977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8222030077883744     
 Born           1   2.9535893421090413E-002
 Born           2   6.3099201194035011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0458131675735229     
 Born           1   3.0576634891006219E-002
 Born           2   6.7631628274421763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9086207633631989     
 Born           1   2.9535893421112864E-002
 Born           2   6.3099201196297890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8222030077910247     
 Born           1   2.9535893421122162E-002
 Born           2   6.3099201174869718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5247011599824480     
 Born           1   2.9535893421116712E-002
 Born           2   6.3099201177341794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9135822753760756     
 Born           1   3.0576634891020353E-002
 Born           2   6.7631628278717318E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.24268485379434     
 Born           1   2.3931068282359979E-002
 Born           2   3.9140277734885554E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1178269233385709     
 Born           1   3.0576634891018917E-002
 Born           2   6.7631628298450204E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9086207633628249     
 Born           1   2.9535893421111108E-002
 Born           2   6.3099201177448791E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5247011599827212     
 Born           1   2.9535893421095184E-002
 Born           2   6.3099201189451289E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8222030077907094     
 Born           1   2.9535893421112534E-002
 Born           2   6.3099201201381185E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9135822753759886     
 Born           1   3.0576634891009070E-002
 Born           2   6.7631628289820131E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0457424318864419     
 Born           1   2.9535893421093713E-002
 Born           2   6.3099201199402977E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8222030077883744     
 Born           1   2.9535893421090413E-002
 Born           2   6.3099201194035011E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0458131675735229     
 Born           1   3.0576634891006219E-002
 Born           2   6.7631628274421763E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9086207633631989     
 Born           1   2.9535893421112864E-002
 Born           2   6.3099201196297890E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8222030077910247     
 Born           1   2.9535893421122162E-002
 Born           2   6.3099201174869718E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5247011599824480     
 Born           1   2.9535893421116712E-002
 Born           2   6.3099201177341794E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9135822753760756     
 Born           1   3.0576634891020353E-002
 Born           2   6.7631628278717318E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.594993976340689     
 Born           1   2.4573537284077789E-002
 Born           2   4.0694135446442467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0344815047363243     
 Born           1   3.1491736697649604E-002
 Born           2   7.0619989915934674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9655489824095138     
 Born           1   3.0404754223399680E-002
 Born           2   6.5852634822235624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5742051672147039     
 Born           1   3.0404754223394746E-002
 Born           2   6.5852634828264534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9362553354822296     
 Born           1   3.0404754223416923E-002
 Born           2   6.5852634808640569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9707063904575635     
 Born           1   3.1491736697632236E-002
 Born           2   7.0619989931840489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1446167510941354     
 Born           1   3.0404754223403656E-002
 Born           2   6.5852634826361339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9362553354798280     
 Born           1   3.0404754223403212E-002
 Born           2   6.5852634815520672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1446905683479880     
 Born           1   3.1491736697632812E-002
 Born           2   7.0619989928290961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9655489824099011     
 Born           1   3.0404754223408523E-002
 Born           2   6.5852634828874248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9362553354825520     
 Born           1   3.0404754223395742E-002
 Born           2   6.5852634828250954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5742051672144126     
 Born           1   3.0404754223407125E-002
 Born           2   6.5852634824083281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9707063904576505     
 Born           1   3.1491736697632312E-002
 Born           2   7.0619989914242858E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.49588048508338     
 Born           1   2.4573537284077789E-002
 Born           2   4.0694135446442467E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3133584225202171     
 Born           1   3.1491736697649604E-002
 Born           2   7.0619989915934674E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9655489824095138     
 Born           1   3.0404754223399680E-002
 Born           2   6.5852634822235624E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5742051672147039     
 Born           1   3.0404754223394746E-002
 Born           2   6.5852634828264534E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9362553354822296     
 Born           1   3.0404754223416923E-002
 Born           2   6.5852634808640569E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9707063904575635     
 Born           1   3.1491736697632236E-002
 Born           2   7.0619989931840489E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1446167510941354     
 Born           1   3.0404754223403656E-002
 Born           2   6.5852634826361339E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9362553354798280     
 Born           1   3.0404754223403212E-002
 Born           2   6.5852634815520672E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1446905683479880     
 Born           1   3.1491736697632812E-002
 Born           2   7.0619989928290961E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9655489824099011     
 Born           1   3.0404754223408523E-002
 Born           2   6.5852634828874248E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9362553354825520     
 Born           1   3.0404754223395742E-002
 Born           2   6.5852634828250954E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5742051672144126     
 Born           1   3.0404754223407125E-002
 Born           2   6.5852634824083281E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9707063904576505     
 Born           1   3.1491736697632312E-002
 Born           2   7.0619989914242858E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   39.026578842084042     
 Born           1   2.5244631922944794E-002
 Born           2   4.2349259085243118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6877108736695483     
 Born           1   3.2460210024832722E-002
 Born           2   7.3832819819849262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0246378390669881     
 Born           1   3.1323540804372808E-002
 Born           2   6.8811466900576553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6255933063904666     
 Born           1   3.1323540804363260E-002
 Born           2   6.8811466898142099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0546421483626824     
 Born           1   3.1323540804375327E-002
 Born           2   6.8811466892287895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0300043546572644     
 Born           1   3.2460210024819594E-002
 Born           2   7.3832819820954078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2472508868680166     
 Born           1   3.1323540804371969E-002
 Born           2   6.8811466893781845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0546421483602071     
 Born           1   3.1323540804376840E-002
 Born           2   6.8811466889036983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2473280013516828     
 Born           1   3.2460210024810289E-002
 Born           2   7.3832819825779658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0246378390673776     
 Born           1   3.1323540804379491E-002
 Born           2   6.8811466892847994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0546421483630040     
 Born           1   3.1323540804366168E-002
 Born           2   6.8811466905100468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6255933063901602     
 Born           1   3.1323540804384709E-002
 Born           2   6.8811466903987656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0300043546573496     
 Born           1   3.2460210024833451E-002
 Born           2   7.3832819825380292E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.94255968390860     
 Born           1   2.5244631922944794E-002
 Born           2   4.2349259085243118E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6877108736695483     
 Born           1   3.2460210024832722E-002
 Born           2   7.3832819819849262E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0246378390669881     
 Born           1   3.1323540804372808E-002
 Born           2   6.8811466900576553E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6255933063904666     
 Born           1   3.1323540804363260E-002
 Born           2   6.8811466898142099E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0546421483626824     
 Born           1   3.1323540804375327E-002
 Born           2   6.8811466892287895E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0300043546572644     
 Born           1   3.2460210024819594E-002
 Born           2   7.3832819820954078E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2472508868680166     
 Born           1   3.1323540804371969E-002
 Born           2   6.8811466893781845E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0546421483602071     
 Born           1   3.1323540804376840E-002
 Born           2   6.8811466889036983E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2473280013516828     
 Born           1   3.2460210024810289E-002
 Born           2   7.3832819825779658E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0246378390673776     
 Born           1   3.1323540804379491E-002
 Born           2   6.8811466892847994E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0546421483630040     
 Born           1   3.1323540804366168E-002
 Born           2   6.8811466905100468E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6255933063901602     
 Born           1   3.1323540804384709E-002
 Born           2   6.8811466903987656E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0300043546573496     
 Born           1   3.2460210024833451E-002
 Born           2   7.3832819825380292E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   46.098089729160229     
 Born           1   2.5895406224925834E-002
 Born           2   4.4022108334210173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5127811392851793     
 Born           1   3.3423442518336129E-002
 Born           2   7.7135127694405166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0805581993152118     
 Born           1   3.2235736441368741E-002
 Born           2   7.1849930015666078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6742390175341080     
 Born           1   3.2235736441385728E-002
 Born           2   7.1849930015901200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1666951672137653     
 Born           1   3.2235736441395178E-002
 Born           2   7.1849930013896809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0861370229926246     
 Born           1   3.3423442518339425E-002
 Born           2   7.7135127676637572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3443990962479475     
 Born           1   3.2235736441366167E-002
 Born           2   7.1849930027111580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1666951672112322     
 Born           1   3.2235736441366257E-002
 Born           2   7.1849930030371044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3444795778868768     
 Born           1   3.3423442518324908E-002
 Born           2   7.7135127687513597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0805581993156141     
 Born           1   3.2235736441376103E-002
 Born           2   7.1849930027312320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1666951672140966     
 Born           1   3.2235736441383632E-002
 Born           2   7.1849930028944424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6742390175337816     
 Born           1   3.2235736441401659E-002
 Born           2   7.1849930024103027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0861370229927165     
 Born           1   3.3423442518342256E-002
 Born           2   7.7135127683541080E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.32504655901812     
 Born           1   2.5895406224925834E-002
 Born           2   4.4022108334210173E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5127811392851793     
 Born           1   3.3423442518336129E-002
 Born           2   7.7135127694405166E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0805581993152118     
 Born           1   3.2235736441368741E-002
 Born           2   7.1849930015666078E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6742390175341080     
 Born           1   3.2235736441385728E-002
 Born           2   7.1849930015901200E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1666951672137653     
 Born           1   3.2235736441395178E-002
 Born           2   7.1849930013896809E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0861370229926246     
 Born           1   3.3423442518339425E-002
 Born           2   7.7135127676637572E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3443990962479475     
 Born           1   3.2235736441366167E-002
 Born           2   7.1849930027111580E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1666951672112322     
 Born           1   3.2235736441366257E-002
 Born           2   7.1849930030371044E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3444795778868768     
 Born           1   3.3423442518324908E-002
 Born           2   7.7135127687513597E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0805581993156141     
 Born           1   3.2235736441376103E-002
 Born           2   7.1849930027312320E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1666951672140966     
 Born           1   3.2235736441383632E-002
 Born           2   7.1849930028944424E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6742390175337816     
 Born           1   3.2235736441401659E-002
 Born           2   7.1849930024103027E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0861370229927165     
 Born           1   3.3423442518342256E-002
 Born           2   7.7135127683541080E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   53.301481367792718     
 Born           1   2.6454765935851509E-002
 Born           2   4.5584647119768371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3573375491393076     
 Born           1   3.4293886236528535E-002
 Born           2   8.0312736205352472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1256858822150875     
 Born           1   3.3057113172930433E-002
 Born           2   7.4768942015441780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7135222318811776     
 Born           1   3.3057113172920552E-002
 Born           2   7.4768942016096787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2571505749534362     
 Born           1   3.3057113172934548E-002
 Born           2   7.4768942019801221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1314647594287131     
 Born           1   3.4293886236534579E-002
 Born           2   8.0312736195116411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4228324712217253     
 Born           1   3.3057113172928108E-002
 Born           2   7.4768942026942197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2571505749508418     
 Born           1   3.3057113172933597E-002
 Born           2   7.4768942024927316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4229161620560555     
 Born           1   3.4293886236533691E-002
 Born           2   8.0312736192181313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1256858822154894     
 Born           1   3.3057113172940675E-002
 Born           2   7.4768942020909032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2571505749537701     
 Born           1   3.3057113172926561E-002
 Born           2   7.4768942036005910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7135222318808299     
 Born           1   3.3057113172923987E-002
 Born           2   7.4768942018573864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1314647594288130     
 Born           1   3.4293886236534558E-002
 Born           2   8.0312736197362796E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.05836364745801     
 Born           1   2.6454765935851509E-002
 Born           2   4.5584647119768371E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3573375491393076     
 Born           1   3.4293886236528535E-002
 Born           2   8.0312736205352472E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1256858822150875     
 Born           1   3.3057113172930433E-002
 Born           2   7.4768942015441780E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7135222318811776     
 Born           1   3.3057113172920552E-002
 Born           2   7.4768942016096787E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2571505749534362     
 Born           1   3.3057113172934548E-002
 Born           2   7.4768942019801221E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1314647594287131     
 Born           1   3.4293886236534579E-002
 Born           2   8.0312736195116411E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4228324712217253     
 Born           1   3.3057113172928108E-002
 Born           2   7.4768942026942197E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2571505749508418     
 Born           1   3.3057113172933597E-002
 Born           2   7.4768942024927316E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4229161620560555     
 Born           1   3.4293886236533691E-002
 Born           2   8.0312736192181313E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1256858822154894     
 Born           1   3.3057113172940675E-002
 Born           2   7.4768942020909032E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2571505749537701     
 Born           1   3.3057113172926561E-002
 Born           2   7.4768942036005910E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7135222318808299     
 Born           1   3.3057113172923987E-002
 Born           2   7.4768942018573864E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1314647594288130     
 Born           1   3.4293886236534558E-002
 Born           2   8.0312736197362796E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.843497220855234     
 Born           1   2.6836397772958508E-002
 Born           2   4.6873125213597435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.145081942804042     
 Born           1   3.4961737465939884E-002
 Born           2   8.3081994999126832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1508713032584836     
 Born           1   3.3682258346740129E-002
 Born           2   7.7305354097002973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7354970444872122     
 Born           1   3.3682258346767760E-002
 Born           2   7.7305354076793024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3076891961436932     
 Born           1   3.3682258346774206E-002
 Born           2   7.7305354075803473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1568179729425494     
 Born           1   3.4961737465950805E-002
 Born           2   8.3081994989094127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4666735437787812     
 Born           1   3.3682258346735293E-002
 Born           2   7.7305354102144517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3076891961410579     
 Born           1   3.3682258346747623E-002
 Born           2   7.7305354093677793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4667599874502502     
 Born           1   3.4961737465947648E-002
 Born           2   8.3081994992395821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1508713032588811     
 Born           1   3.3682258346771507E-002
 Born           2   7.7305354091226046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3076891961440289     
 Born           1   3.3682258346746694E-002
 Born           2   7.7305354081277258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7354970444868445     
 Born           1   3.3682258346762792E-002
 Born           2   7.7305354090791077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1568179729426502     
 Born           1   3.4961737465942291E-002
 Born           2   8.3081994995553478E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.56441889079292     
 Born           1   2.6836397772958508E-002
 Born           2   4.6873125213597435E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.145081942804042     
 Born           1   3.4961737465939884E-002
 Born           2   8.3081994999126832E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1508713032584836     
 Born           1   3.3682258346740129E-002
 Born           2   7.7305354097002973E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7354970444872122     
 Born           1   3.3682258346767760E-002
 Born           2   7.7305354076793024E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3076891961436932     
 Born           1   3.3682258346774206E-002
 Born           2   7.7305354075803473E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1568179729425494     
 Born           1   3.4961737465950805E-002
 Born           2   8.3081994989094127E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4666735437787812     
 Born           1   3.3682258346735293E-002
 Born           2   7.7305354102144517E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3076891961410579     
 Born           1   3.3682258346747623E-002
 Born           2   7.7305354093677793E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4667599874502502     
 Born           1   3.4961737465947648E-002
 Born           2   8.3081994992395821E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1508713032588811     
 Born           1   3.3682258346771507E-002
 Born           2   7.7305354091226046E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3076891961440289     
 Born           1   3.3682258346746694E-002
 Born           2   7.7305354081277258E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7354970444868445     
 Born           1   3.3682258346762792E-002
 Born           2   7.7305354090791077E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1568179729426502     
 Born           1   3.4961737465942291E-002
 Born           2   8.3081994995553478E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   64.727844012087772     
 Born           1   2.6958722567320931E-002
 Born           2   4.7721226343318734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.782838405129556     
 Born           1   3.5317616980623516E-002
 Born           2   8.5140124953940303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1475647545005803     
 Born           1   3.4006472910819111E-002
 Born           2   7.9178912576246402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7327366008076557     
 Born           1   3.4006472910806489E-002
 Born           2   7.9178912570496309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3011908252115409     
 Born           1   3.4006472910812734E-002
 Born           2   7.9178912571806838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1536261655350124     
 Born           1   3.5317616980624064E-002
 Born           2   8.5140124947268638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4610832407585468     
 Born           1   3.4006472910803581E-002
 Born           2   7.9178912573067074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3011908252088880     
 Born           1   3.4006472910810562E-002
 Born           2   7.9178912572158255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4611716663360088     
 Born           1   3.5317616980620643E-002
 Born           2   8.5140124944869136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1475647545009657     
 Born           1   3.4006472910819208E-002
 Born           2   7.9178912582044498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3011908252118802     
 Born           1   3.4006472910815162E-002
 Born           2   7.9178912567980038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7327366008072667     
 Born           1   3.4006472910810742E-002
 Born           2   7.9178912573995449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1536261655351159     
 Born           1   3.5317616980621483E-002
 Born           2   8.5140124951962000E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   821.86564207920196     
 Born           1   2.6958722567320931E-002
 Born           2   4.7721226343318734E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.782838405129556     
 Born           1   3.5317616980623516E-002
 Born           2   8.5140124953940303E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1475647545005803     
 Born           1   3.4006472910819111E-002
 Born           2   7.9178912576246402E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7327366008076557     
 Born           1   3.4006472910806489E-002
 Born           2   7.9178912570496309E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.3011908252115409     
 Born           1   3.4006472910812734E-002
 Born           2   7.9178912571806838E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1536261655350124     
 Born           1   3.5317616980624064E-002
 Born           2   8.5140124947268638E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4610832407585468     
 Born           1   3.4006472910803581E-002
 Born           2   7.9178912573067074E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.3011908252088880     
 Born           1   3.4006472910810562E-002
 Born           2   7.9178912572158255E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4611716663360088     
 Born           1   3.5317616980620643E-002
 Born           2   8.5140124944869136E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1475647545009657     
 Born           1   3.4006472910819208E-002
 Born           2   7.9178912582044498E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.3011908252118802     
 Born           1   3.4006472910815162E-002
 Born           2   7.9178912567980038E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7327366008072667     
 Born           1   3.4006472910810742E-002
 Born           2   7.9178912573995449E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1536261655351159     
 Born           1   3.5317616980621483E-002
 Born           2   8.5140124951962000E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   67.004914647014829     
 Born           1   2.6774648141110927E-002
 Born           2   4.8014423301624131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.189187846370187     
 Born           1   3.5289069270511952E-002
 Born           2   8.6255486562436263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1109755356226412     
 Born           1   3.3960873039160122E-002
 Born           2   8.0176127537191866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7010762190783297     
 Born           1   3.3960873039146279E-002
 Born           2   8.0176127539055569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2280589494552112     
 Born           1   3.3960873039157763E-002
 Born           2   8.0176127536846494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1170835241722794     
 Born           1   3.5289069270495549E-002
 Born           2   8.6255486567152515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3977424377044754     
 Born           1   3.3960873039146501E-002
 Born           2   8.0176127532950400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2280589494525627     
 Born           1   3.3960873039143961E-002
 Born           2   8.0176127533230056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3978318389127313     
 Born           1   3.5289069270501287E-002
 Born           2   8.6255486568068111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1109755356230142     
 Born           1   3.3960873039159629E-002
 Born           2   8.0176127534141437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2280589494555354     
 Born           1   3.3960873039133505E-002
 Born           2   8.0176127537731121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7010762190779203     
 Born           1   3.3960873039157125E-002
 Born           2   8.0176127530493638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1170835241723931     
 Born           1   3.5289069270516005E-002
 Born           2   8.6255486553853271E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   786.24041935941682     
 Born           1   2.6774648141110927E-002
 Born           2   4.8014423301624131E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.189187846370187     
 Born           1   3.5289069270511952E-002
 Born           2   8.6255486562436263E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1109755356226412     
 Born           1   3.3960873039160122E-002
 Born           2   8.0176127537191866E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7010762190783297     
 Born           1   3.3960873039146279E-002
 Born           2   8.0176127539055569E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2280589494552112     
 Born           1   3.3960873039157763E-002
 Born           2   8.0176127536846494E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1170835241722794     
 Born           1   3.5289069270495549E-002
 Born           2   8.6255486567152515E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3977424377044754     
 Born           1   3.3960873039146501E-002
 Born           2   8.0176127532950400E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2280589494525627     
 Born           1   3.3960873039143961E-002
 Born           2   8.0176127533230056E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3978318389127313     
 Born           1   3.5289069270501287E-002
 Born           2   8.6255486568068111E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1109755356230142     
 Born           1   3.3960873039159629E-002
 Born           2   8.0176127534141437E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2280589494555354     
 Born           1   3.3960873039133505E-002
 Born           2   8.0176127537731121E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7010762190779203     
 Born           1   3.3960873039157125E-002
 Born           2   8.0176127530493638E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1170835241723931     
 Born           1   3.5289069270516005E-002
 Born           2   8.6255486553853271E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   66.105194911791401     
 Born           1   2.6296304573006860E-002
 Born           2   4.7740345663432685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.328539771726314     
 Born           1   3.4874389255893729E-002
 Born           2   8.6360316370767359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0427423894932386     
 Born           1   3.3544784621521682E-002
 Born           2   8.0236139996307118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6419330120163411     
 Born           1   3.3544784621511399E-002
 Born           2   8.0236139984611883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0915680049893348     
 Born           1   3.3544784621511031E-002
 Born           2   8.0236139993521531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0488257412770925     
 Born           1   3.4874389255893826E-002
 Born           2   8.6360316377490293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2794867103895191     
 Born           1   3.3544784621516589E-002
 Born           2   8.0236139993202193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0915680049867138     
 Born           1   3.3544784621519969E-002
 Born           2   8.0236139988923444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2795760211685794     
 Born           1   3.4874389255890141E-002
 Born           2   8.6360316378592778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0427423894935881     
 Born           1   3.3544784621527539E-002
 Born           2   8.0236139991566539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0915680049896492     
 Born           1   3.3544784621510164E-002
 Born           2   8.0236139994312443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6419330120159170     
 Born           1   3.3544784621524014E-002
 Born           2   8.0236139994336879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0488257412772151     
 Born           1   3.4874389255892084E-002
 Born           2   8.6360316372339710E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   746.52116842816042     
 Born           1   2.6296304573006860E-002
 Born           2   4.7740345663432685E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.328539771726314     
 Born           1   3.4874389255893729E-002
 Born           2   8.6360316370767359E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0427423894932386     
 Born           1   3.3544784621521682E-002
 Born           2   8.0236139996307118E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6419330120163411     
 Born           1   3.3544784621511399E-002
 Born           2   8.0236139984611883E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0915680049893348     
 Born           1   3.3544784621511031E-002
 Born           2   8.0236139993521531E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0488257412770925     
 Born           1   3.4874389255893826E-002
 Born           2   8.6360316377490293E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2794867103895191     
 Born           1   3.3544784621516589E-002
 Born           2   8.0236139993202193E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0915680049867138     
 Born           1   3.3544784621519969E-002
 Born           2   8.0236139988923444E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2795760211685794     
 Born           1   3.4874389255890141E-002
 Born           2   8.6360316378592778E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0427423894935881     
 Born           1   3.3544784621527539E-002
 Born           2   8.0236139991566539E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0915680049896492     
 Born           1   3.3544784621510164E-002
 Born           2   8.0236139994312443E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6419330120159170     
 Born           1   3.3544784621524014E-002
 Born           2   8.0236139994336879E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0488257412772151     
 Born           1   3.4874389255892084E-002
 Born           2   8.6360316372339710E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   62.087707773269841     
 Born           1   2.5597241553598930E-002
 Born           2   4.7001461974130160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.227547440558000     
 Born           1   3.4151292242398268E-002
 Born           2   8.5587623538151809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9512448467067398     
 Born           1   3.2833847500232431E-002
 Born           2   7.9484500865912384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5625776718491715     
 Born           1   3.2833847500206952E-002
 Born           2   7.9484500862694838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9084882829554406     
 Born           1   3.2833847500221600E-002
 Born           2   7.9484500862074485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9572435765767375     
 Born           1   3.4151292242394014E-002
 Born           2   8.5587623542091731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1208485427654589     
 Born           1   3.2833847500213405E-002
 Born           2   7.9484500857332754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9084882829528835     
 Born           1   3.2833847500207770E-002
 Born           2   7.9484500860243566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1209368490840372     
 Born           1   3.4151292242393862E-002
 Born           2   8.5587623539627719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9512448467070640     
 Born           1   3.2833847500225777E-002
 Born           2   7.9484500859172740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9084882829557399     
 Born           1   3.2833847500212926E-002
 Born           2   7.9484500852980726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5625776718487394     
 Born           1   3.2833847500222550E-002
 Born           2   7.9484500868763104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9572435765768654     
 Born           1   3.4151292242406900E-002
 Born           2   8.5587623534704872E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   705.72025183877827     
 Born           1   2.5597241553598930E-002
 Born           2   4.7001461974130160E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.227547440558000     
 Born           1   3.4151292242398268E-002
 Born           2   8.5587623538151809E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9512448467067398     
 Born           1   3.2833847500232431E-002
 Born           2   7.9484500865912384E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5625776718491715     
 Born           1   3.2833847500206952E-002
 Born           2   7.9484500862694838E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9084882829554406     
 Born           1   3.2833847500221600E-002
 Born           2   7.9484500862074485E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9572435765767375     
 Born           1   3.4151292242394014E-002
 Born           2   8.5587623542091731E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1208485427654589     
 Born           1   3.2833847500213405E-002
 Born           2   7.9484500857332754E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9084882829528835     
 Born           1   3.2833847500207770E-002
 Born           2   7.9484500860243566E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1209368490840372     
 Born           1   3.4151292242393862E-002
 Born           2   8.5587623539627719E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9512448467070640     
 Born           1   3.2833847500225777E-002
 Born           2   7.9484500859172740E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9084882829557399     
 Born           1   3.2833847500212926E-002
 Born           2   7.9484500852980726E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5625776718487394     
 Born           1   3.2833847500222550E-002
 Born           2   7.9484500868763104E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9572435765768654     
 Born           1   3.4151292242406900E-002
 Born           2   8.5587623534704872E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   55.581058075696951     
 Born           1   2.4789243049190727E-002
 Born           2   4.5980053460634042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.963763392052011     
 Born           1   3.3252983428666005E-002
 Born           2   8.4225481453298210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8491487475262107     
 Born           1   3.1956796575433412E-002
 Born           2   7.8190262788338733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4740044705631954     
 Born           1   3.1956796575410840E-002
 Born           2   7.8190262797293741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7041733382187187     
 Born           1   3.1956796575422310E-002
 Born           2   7.8190262794798342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8550247440034924     
 Born           1   3.3252983428661065E-002
 Born           2   8.4225481450748139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9438001721045843     
 Born           1   3.1956796575416134E-002
 Born           2   7.8190262789776236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7041733382162212     
 Born           1   3.1956796575420415E-002
 Born           2   7.8190262793848567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9438868732231542     
 Born           1   3.3252983428661488E-002
 Born           2   8.4225481464265308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8491487475265131     
 Born           1   3.1956796575429408E-002
 Born           2   7.8190262786859976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7041733382189923     
 Born           1   3.1956796575421609E-002
 Born           2   7.8190262792359266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4740044705627584     
 Born           1   3.1956796575434598E-002
 Born           2   7.8190262791141843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8550247440036163     
 Born           1   3.3252983428658379E-002
 Born           2   8.4225481464834676E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   667.15417737006442     
 Born           1   2.4789243049190727E-002
 Born           2   4.5980053460634042E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.963763392052011     
 Born           1   3.3252983428666005E-002
 Born           2   8.4225481453298210E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8491487475262107     
 Born           1   3.1956796575433412E-002
 Born           2   7.8190262788338733E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4740044705631954     
 Born           1   3.1956796575410840E-002
 Born           2   7.8190262797293741E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7041733382187187     
 Born           1   3.1956796575422310E-002
 Born           2   7.8190262794798342E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8550247440034924     
 Born           1   3.3252983428661065E-002
 Born           2   8.4225481450748139E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9438001721045843     
 Born           1   3.1956796575416134E-002
 Born           2   7.8190262789776236E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7041733382162212     
 Born           1   3.1956796575420415E-002
 Born           2   7.8190262793848567E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9438868732231542     
 Born           1   3.3252983428661488E-002
 Born           2   8.4225481464265308E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8491487475265131     
 Born           1   3.1956796575429408E-002
 Born           2   7.8190262786859976E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7041733382189923     
 Born           1   3.1956796575421609E-002
 Born           2   7.8190262792359266E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4740044705627584     
 Born           1   3.1956796575434598E-002
 Born           2   7.8190262791141843E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8550247440036163     
 Born           1   3.3252983428658379E-002
 Born           2   8.4225481464834676E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   47.482200245729885     
 Born           1   2.3989388557750239E-002
 Born           2   4.4880292206196411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.632469841313471     
 Born           1   3.2327774852837110E-002
 Born           2   8.2621729851876385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7497820250342313     
 Born           1   3.1056554354478731E-002
 Born           2   7.6677282929254865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3877847237712766     
 Born           1   3.1056554354471657E-002
 Born           2   7.6677282927179024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5053046124326253     
 Born           1   3.1056554354487145E-002
 Born           2   7.6677282929905454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7555227516578809     
 Born           1   3.2327774852830421E-002
 Born           2   8.2621729851421738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7714656010987673     
 Born           1   3.1056554354467934E-002
 Born           2   7.6677282925948726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5053046124302147     
 Born           1   3.1056554354465561E-002
 Born           2   7.6677282929332670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7715504694608422     
 Born           1   3.2327774852835264E-002
 Born           2   8.2621729843582062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7497820250345080     
 Born           1   3.1056554354478516E-002
 Born           2   7.6677282929889340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5053046124329095     
 Born           1   3.1056554354463285E-002
 Born           2   7.6677282930578432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3877847237708401     
 Born           1   3.1056554354475401E-002
 Born           2   7.6677282929256098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7555227516580154     
 Born           1   3.2327774852840323E-002
 Born           2   8.2621729842677363E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   633.60751308774047     
 Born           1   2.3989388557750239E-002
 Born           2   4.4880292206196411E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.632469841313471     
 Born           1   3.2327774852837110E-002
 Born           2   8.2621729851876385E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7497820250342313     
 Born           1   3.1056554354478731E-002
 Born           2   7.6677282929254865E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3877847237712766     
 Born           1   3.1056554354471657E-002
 Born           2   7.6677282927179024E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5053046124326253     
 Born           1   3.1056554354487145E-002
 Born           2   7.6677282929905454E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7555227516578809     
 Born           1   3.2327774852830421E-002
 Born           2   8.2621729851421738E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7714656010987673     
 Born           1   3.1056554354467934E-002
 Born           2   7.6677282925948726E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5053046124302147     
 Born           1   3.1056554354465561E-002
 Born           2   7.6677282929332670E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7715504694608422     
 Born           1   3.2327774852835264E-002
 Born           2   8.2621729843582062E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7497820250345080     
 Born           1   3.1056554354478516E-002
 Born           2   7.6677282929889340E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5053046124329095     
 Born           1   3.1056554354463285E-002
 Born           2   7.6677282930578432E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3877847237708401     
 Born           1   3.1056554354475401E-002
 Born           2   7.6677282929256098E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7555227516580154     
 Born           1   3.2327774852840323E-002
 Born           2   8.2621729842677363E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   38.625086401563394     
 Born           1   2.3295614218860485E-002
 Born           2   4.3881033446269607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.308956983481451     
 Born           1   3.1505518970337279E-002
 Born           2   8.1096650311872221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6643559235389893     
 Born           1   3.0258014062749864E-002
 Born           2   7.5243220831974869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3136535138794985     
 Born           1   3.0258014062736167E-002
 Born           2   7.5243220848606544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3343277288522506     
 Born           1   3.0258014062741329E-002
 Born           2   7.5243220850779313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6699719781826792     
 Born           1   3.1505518970331894E-002
 Born           2   8.1096650317231771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6232983979381297     
 Born           1   3.0258014062731906E-002
 Born           2   7.5243220853798043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3343277288499102     
 Born           1   3.0258014062730057E-002
 Born           2   7.5243220852759161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6233815474632642     
 Born           1   3.1505518970342490E-002
 Born           2   8.1096650299658548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6643559235392602     
 Born           1   3.0258014062743997E-002
 Born           2   7.5243220849435186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3343277288525162     
 Born           1   3.0258014062733461E-002
 Born           2   7.5243220849539216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3136535138790664     
 Born           1   3.0258014062736472E-002
 Born           2   7.5243220845756245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6699719781828146     
 Born           1   3.1505518970343288E-002
 Born           2   8.1096650305271164E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   606.94029938015512     
 Born           1   2.3295614218860485E-002
 Born           2   4.3881033446269607E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.308956983481451     
 Born           1   3.1505518970337279E-002
 Born           2   8.1096650311872221E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6643559235389893     
 Born           1   3.0258014062749864E-002
 Born           2   7.5243220831974869E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3136535138794985     
 Born           1   3.0258014062736167E-002
 Born           2   7.5243220848606544E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3343277288522506     
 Born           1   3.0258014062741329E-002
 Born           2   7.5243220850779313E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6699719781826792     
 Born           1   3.1505518970331894E-002
 Born           2   8.1096650317231771E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6232983979381297     
 Born           1   3.0258014062731906E-002
 Born           2   7.5243220853798043E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3343277288499102     
 Born           1   3.0258014062730057E-002
 Born           2   7.5243220852759161E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6233815474632642     
 Born           1   3.1505518970342490E-002
 Born           2   8.1096650299658548E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6643559235392602     
 Born           1   3.0258014062743997E-002
 Born           2   7.5243220849435186E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3343277288525162     
 Born           1   3.0258014062733461E-002
 Born           2   7.5243220849539216E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3136535138790664     
 Born           1   3.0258014062736472E-002
 Born           2   7.5243220845756245E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6699719781828146     
 Born           1   3.1505518970343288E-002
 Born           2   8.1096650305271164E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   29.591216283304291     
 Born           1   2.2777357357179766E-002
 Born           2   4.3114146703836410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.052658591168600     
 Born           1   3.0881904833678333E-002
 Born           2   7.9895799390402173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6008491450487337     
 Born           1   2.9653063516655084E-002
 Born           2   7.4115979729425264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2585399663049035     
 Born           1   2.9653063516645185E-002
 Born           2   7.4115979733770801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2072176128569527     
 Born           1   2.9653063516655993E-002
 Born           2   7.4115979735850002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6063686467539369     
 Born           1   3.0881904833675481E-002
 Born           2   7.9895799386044900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5131443953998858     
 Born           1   2.9653063516641799E-002
 Born           2   7.4115979736384677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2072176128546470     
 Born           1   2.9653063516639676E-002
 Born           2   7.4115979737392659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5132262010071447     
 Born           1   3.0881904833680317E-002
 Born           2   7.9895799389838470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6008491450489810     
 Born           1   2.9653063516657651E-002
 Born           2   7.4115979734509373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2072176128572094     
 Born           1   2.9653063516644717E-002
 Born           2   7.4115979737287153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2585399663044687     
 Born           1   2.9653063516667976E-002
 Born           2   7.4115979726396356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6063686467540723     
 Born           1   3.0881904833677178E-002
 Born           2   7.9895799396522034E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   588.14582853268666     
 Born           1   2.2777357357179766E-002
 Born           2   4.3114146703836410E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.052658591168600     
 Born           1   3.0881904833678333E-002
 Born           2   7.9895799390402173E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6008491450487337     
 Born           1   2.9653063516655084E-002
 Born           2   7.4115979729425264E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2585399663049035     
 Born           1   2.9653063516645185E-002
 Born           2   7.4115979733770801E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2072176128569527     
 Born           1   2.9653063516655993E-002
 Born           2   7.4115979735850002E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6063686467539369     
 Born           1   3.0881904833675481E-002
 Born           2   7.9895799386044900E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5131443953998858     
 Born           1   2.9653063516641799E-002
 Born           2   7.4115979736384677E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2072176128546470     
 Born           1   2.9653063516639676E-002
 Born           2   7.4115979737392659E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5132262010071447     
 Born           1   3.0881904833680317E-002
 Born           2   7.9895799389838470E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6008491450489810     
 Born           1   2.9653063516657651E-002
 Born           2   7.4115979734509373E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2072176128572094     
 Born           1   2.9653063516644717E-002
 Born           2   7.4115979737287153E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2585399663044687     
 Born           1   2.9653063516667976E-002
 Born           2   7.4115979726396356E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6063686467540723     
 Born           1   3.0881904833677178E-002
 Born           2   7.9895799396522034E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   20.687481503601830     
 Born           1   2.2477026010248150E-002
 Born           2   4.2663076050210110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8998376591872486     
 Born           1   3.0517356389782053E-002
 Born           2   7.9179556586599464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5641396514542882     
 Born           1   2.9299643978179069E-002
 Born           2   7.3444244005975564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2266809314233837     
 Born           1   2.9299643978171672E-002
 Born           2   7.3444244009218386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1337415272873264     
 Born           1   2.9299643978173768E-002
 Born           2   7.3444244009421064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5696020581970509     
 Born           1   3.0517356389783413E-002
 Born           2   7.9179556590204775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4494693395662912     
 Born           1   2.9299643978172332E-002
 Born           2   7.3444244001514221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1337415272850597     
 Born           1   2.9299643978174330E-002
 Born           2   7.3444244004886307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4495503464159230     
 Born           1   3.0517356389787777E-002
 Born           2   7.9179556593842747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5641396514545329     
 Born           1   2.9299643978185068E-002
 Born           2   7.3444244002717957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1337415272875839     
 Born           1   2.9299643978176079E-002
 Born           2   7.3444244007185724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2266809314229534     
 Born           1   2.9299643978184676E-002
 Born           2   7.3444244003284412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5696020581971819     
 Born           1   3.0517356389778923E-002
 Born           2   7.9179556597996976E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   577.63055631172494     
 Born           1   2.2477026010248150E-002
 Born           2   4.2663076050210110E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8998376591872486     
 Born           1   3.0517356389782053E-002
 Born           2   7.9179556586599464E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5641396514542882     
 Born           1   2.9299643978179069E-002
 Born           2   7.3444244005975564E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2266809314233837     
 Born           1   2.9299643978171672E-002
 Born           2   7.3444244009218386E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1337415272873264     
 Born           1   2.9299643978173768E-002
 Born           2   7.3444244009421064E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5696020581970509     
 Born           1   3.0517356389783413E-002
 Born           2   7.9179556590204775E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4494693395662912     
 Born           1   2.9299643978172332E-002
 Born           2   7.3444244001514221E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1337415272850597     
 Born           1   2.9299643978174330E-002
 Born           2   7.3444244004886307E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4495503464159230     
 Born           1   3.0517356389787777E-002
 Born           2   7.9179556593842747E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5641396514545329     
 Born           1   2.9299643978185068E-002
 Born           2   7.3444244002717957E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1337415272875839     
 Born           1   2.9299643978176079E-002
 Born           2   7.3444244007185724E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2266809314229534     
 Born           1   2.9299643978184676E-002
 Born           2   7.3444244003284412E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5696020581971819     
 Born           1   3.0517356389778923E-002
 Born           2   7.9179556597996976E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   49.250302394254589     
 Born           1   2.1290720838077915E-002
 Born           2   4.0842074795502995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2748356961494434     
 Born           1   2.9058073411800701E-002
 Born           2   7.6228626478207936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4196445073836084     
 Born           1   2.7886197655631433E-002
 Born           2   7.0680151391741829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1012710274018604     
 Born           1   2.7886197655607500E-002
 Born           2   7.0680151400979150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8445187680120361     
 Born           1   2.7886197655618793E-002
 Born           2   7.0680151403694724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4248744560035380     
 Born           1   2.9058073411808511E-002
 Born           2   7.6228626478285145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1988234252188459     
 Born           1   2.7886197655606799E-002
 Born           2   7.0680151404645746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8445187680098796     
 Born           1   2.7886197655611369E-002
 Born           2   7.0680151397715349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1989011561717149     
 Born           1   2.9058073411802974E-002
 Born           2   7.6228626475775732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4196445073838357     
 Born           1   2.7886197655620042E-002
 Born           2   7.0680151406089795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8445187680122661     
 Born           1   2.7886197655611997E-002
 Born           2   7.0680151402337723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1012710274014355     
 Born           1   2.7886197655624344E-002
 Born           2   7.0680151396195731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4248744560036650     
 Born           1   2.9058073411795813E-002
 Born           2   7.6228626475831202E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   538.39533912752529     
 Born           1   2.1290720838077915E-002
 Born           2   4.0842074795502995E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2748356961494434     
 Born           1   2.9058073411800701E-002
 Born           2   7.6228626478207936E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4196445073836084     
 Born           1   2.7886197655631433E-002
 Born           2   7.0680151391741829E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1012710274018604     
 Born           1   2.7886197655607500E-002
 Born           2   7.0680151400979150E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8445187680120361     
 Born           1   2.7886197655618793E-002
 Born           2   7.0680151403694724E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4248744560035380     
 Born           1   2.9058073411808511E-002
 Born           2   7.6228626478285145E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1988234252188459     
 Born           1   2.7886197655606799E-002
 Born           2   7.0680151404645746E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8445187680098796     
 Born           1   2.7886197655611369E-002
 Born           2   7.0680151397715349E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1989011561717149     
 Born           1   2.9058073411802974E-002
 Born           2   7.6228626475775732E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4196445073838357     
 Born           1   2.7886197655620042E-002
 Born           2   7.0680151406089795E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8445187680122661     
 Born           1   2.7886197655611997E-002
 Born           2   7.0680151402337723E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1012710274014355     
 Born           1   2.7886197655624344E-002
 Born           2   7.0680151396195731E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4248744560036650     
 Born           1   2.9058073411795813E-002
 Born           2   7.6228626475831202E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   121.03133236582245     
 Born           1   1.7219167521597318E-002
 Born           2   3.4263721797926483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0517515318813349     
 Born           1   2.3879683892638757E-002
 Born           2   6.5059645669487943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9277367293108387     
 Born           1   2.2881258822436801E-002
 Born           2   6.0246226030782096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6742732530874502     
 Born           1   2.2881258822425990E-002
 Born           2   6.0246226023289974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8598434514536399     
 Born           1   2.2881258822432790E-002
 Born           2   6.0246226029078828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9321069618304187     
 Born           1   2.3879683892637078E-002
 Born           2   6.5059645673219130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3454603499209203     
 Born           1   2.2881258822427364E-002
 Born           2   6.0246226026980680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8598434514518751     
 Born           1   2.2881258822425667E-002
 Born           2   6.0246226026285340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3455257619132466     
 Born           1   2.3879683892635572E-002
 Born           2   6.5059645673976851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9277367293110073     
 Born           1   2.2881258822436919E-002
 Born           2   6.0246226024663394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8598434514538238     
 Born           1   2.2881258822422132E-002
 Born           2   6.0246226026207406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6742732530870905     
 Born           1   2.2881258822437307E-002
 Born           2   6.0246226030224403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9321069618305338     
 Born           1   2.3879683892640804E-002
 Born           2   6.5059645669237804E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.29132827514860     
 Born           1   1.7219167521597318E-002
 Born           2   3.4263721797926483E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0517515318813349     
 Born           1   2.3879683892638757E-002
 Born           2   6.5059645669487943E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9277367293108387     
 Born           1   2.2881258822436801E-002
 Born           2   6.0246226030782096E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6742732530874502     
 Born           1   2.2881258822425990E-002
 Born           2   6.0246226023289974E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8598434514536399     
 Born           1   2.2881258822432790E-002
 Born           2   6.0246226029078828E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9321069618304187     
 Born           1   2.3879683892637078E-002
 Born           2   6.5059645673219130E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3454603499209203     
 Born           1   2.2881258822427364E-002
 Born           2   6.0246226026980680E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8598434514518751     
 Born           1   2.2881258822425667E-002
 Born           2   6.0246226026285340E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3455257619132466     
 Born           1   2.3879683892635572E-002
 Born           2   6.5059645673976851E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9277367293110073     
 Born           1   2.2881258822436919E-002
 Born           2   6.0246226024663394E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8598434514538238     
 Born           1   2.2881258822422132E-002
 Born           2   6.0246226026207406E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6742732530870905     
 Born           1   2.2881258822437307E-002
 Born           2   6.0246226030224403E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9321069618305338     
 Born           1   2.3879683892640804E-002
 Born           2   6.5059645669237804E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.083946931040160     
 Born           1   1.3485065472551232E-002
 Born           2   2.7926808967195650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1217368610713336     
 Born           1   1.8974518800077556E-002
 Born           2   5.3857248306983261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4817260356320752     
 Born           1   1.8150289693445530E-002
 Born           2   4.9804123620267919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2870497327735921     
 Born           1   1.8150289693445735E-002
 Born           2   4.9804123613144209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9669695771483102     
 Born           1   1.8150289693452115E-002
 Born           2   4.9804123613725382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4852438329203992     
 Born           1   1.8974518800078267E-002
 Born           2   5.3857248304944947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5716301778277555     
 Born           1   1.8150289693447626E-002
 Born           2   4.9804123614746395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9669695771469282     
 Born           1   1.8150289693441735E-002
 Born           2   4.9804123615714086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5716831746226672     
 Born           1   1.8974518800077726E-002
 Born           2   5.3857248301205609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4817260356321951     
 Born           1   1.8150289693454755E-002
 Born           2   4.9804123615866288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9669695771484479     
 Born           1   1.8150289693446384E-002
 Born           2   4.9804123613723017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2870497327732808     
 Born           1   1.8150289693448094E-002
 Born           2   4.9804123615384116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4852438329204889     
 Born           1   1.8974518800075051E-002
 Born           2   5.3857248306081293E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.58159028854885     
 Born           1   1.3485065472551232E-002
 Born           2   2.7926808967195650E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1217368610713336     
 Born           1   1.8974518800077556E-002
 Born           2   5.3857248306983261E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4817260356320752     
 Born           1   1.8150289693445530E-002
 Born           2   4.9804123620267919E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2870497327735921     
 Born           1   1.8150289693445735E-002
 Born           2   4.9804123613144209E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9669695771483102     
 Born           1   1.8150289693452115E-002
 Born           2   4.9804123613725382E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4852438329203992     
 Born           1   1.8974518800078267E-002
 Born           2   5.3857248304944947E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5716301778277555     
 Born           1   1.8150289693447626E-002
 Born           2   4.9804123614746395E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9669695771469282     
 Born           1   1.8150289693441735E-002
 Born           2   4.9804123615714086E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5716831746226672     
 Born           1   1.8974518800077726E-002
 Born           2   5.3857248301205609E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4817260356321951     
 Born           1   1.8150289693454755E-002
 Born           2   4.9804123615866288E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9669695771484479     
 Born           1   1.8150289693446384E-002
 Born           2   4.9804123613723017E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2870497327732808     
 Born           1   1.8150289693448094E-002
 Born           2   4.9804123615384116E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4852438329204889     
 Born           1   1.8974518800075051E-002
 Born           2   5.3857248306081293E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.961621098246766     
 Born           1   1.3070038380271367E-002
 Born           2   2.7568310565258844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2776891190787127     
 Born           1   1.8537516027281861E-002
 Born           2   5.3493345311476886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4192958986007658     
 Born           1   1.7717282313174546E-002
 Born           2   4.9444603238361088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2329312253031057     
 Born           1   1.7717282313172527E-002
 Born           2   4.9444603234475964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8420808990922652     
 Born           1   1.7717282313174928E-002
 Born           2   4.9444603235516609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4227852916921599     
 Born           1   1.8537516027285095E-002
 Born           2   5.3493345308686258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4634246700682820     
 Born           1   1.7717282313169852E-002
 Born           2   4.9444603238342819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8420808990909170     
 Born           1   1.7717282313170907E-002
 Born           2   4.9444603240470898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4634774857840673     
 Born           1   1.8537516027279419E-002
 Born           2   5.3493345315611796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4192958986008875     
 Born           1   1.7717282313175577E-002
 Born           2   4.9444603240185414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8420808990923869     
 Born           1   1.7717282313169408E-002
 Born           2   4.9444603231872504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2329312253027909     
 Born           1   1.7717282313173308E-002
 Born           2   4.9444603236904360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4227852916922499     
 Born           1   1.8537516027287860E-002
 Born           2   5.3493345310448263E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.16164985408426     
 Born           1   1.3070038380271367E-002
 Born           2   2.7568310565258844E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2776891190787127     
 Born           1   1.8537516027281861E-002
 Born           2   5.3493345311476886E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4192958986007658     
 Born           1   1.7717282313174546E-002
 Born           2   4.9444603238361088E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2329312253031057     
 Born           1   1.7717282313172527E-002
 Born           2   4.9444603234475964E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8420808990922652     
 Born           1   1.7717282313174928E-002
 Born           2   4.9444603235516609E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4227852916921599     
 Born           1   1.8537516027285095E-002
 Born           2   5.3493345308686258E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4634246700682820     
 Born           1   1.7717282313169852E-002
 Born           2   4.9444603238342819E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8420808990909170     
 Born           1   1.7717282313170907E-002
 Born           2   4.9444603240470898E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4634774857840673     
 Born           1   1.8537516027279419E-002
 Born           2   5.3493345315611796E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4192958986008875     
 Born           1   1.7717282313175577E-002
 Born           2   4.9444603240185414E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8420808990923869     
 Born           1   1.7717282313169408E-002
 Born           2   4.9444603231872504E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2329312253027909     
 Born           1   1.7717282313173308E-002
 Born           2   4.9444603236904360E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4227852916922499     
 Born           1   1.8537516027287860E-002
 Born           2   5.3493345310448263E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.157861520738486     
 Born           1   1.3812006242191206E-002
 Born           2   2.9613781911432529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4749731115386870     
 Born           1   1.9776250543253465E-002
 Born           2   5.7778140275069597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4794209858486340     
 Born           1   1.8885759600892751E-002
 Born           2   5.3391623235115145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2853263198923008     
 Born           1   1.8885759600895606E-002
 Born           2   5.3391623230927814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9626597196380362     
 Born           1   1.8885759600902108E-002
 Born           2   5.3391623226941352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4832389878774004     
 Born           1   1.9776250543255231E-002
 Born           2   5.7778140274713640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5680029501853383     
 Born           1   1.8885759600894780E-002
 Born           2   5.3391623231826069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9626597196366036     
 Born           1   1.8885759600897011E-002
 Born           2   5.3391623231737720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5680610979155234     
 Born           1   1.9776250543254072E-002
 Born           2   5.7778140271652707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4794209858487475     
 Born           1   1.8885759600905105E-002
 Born           2   5.3391623231930986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9626597196381734     
 Born           1   1.8885759600897119E-002
 Born           2   5.3391623231575754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2853263198919471     
 Born           1   1.8885759600897219E-002
 Born           2   5.3391623234148409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4832389878774972     
 Born           1   1.9776250543251817E-002
 Born           2   5.7778140276246126E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   294.99242864102143     
 Born           1   1.3812006242191206E-002
 Born           2   2.9613781911432529E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4749731115386870     
 Born           1   1.9776250543253465E-002
 Born           2   5.7778140275069597E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4794209858486340     
 Born           1   1.8885759600892751E-002
 Born           2   5.3391623235115145E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2853263198923008     
 Born           1   1.8885759600895606E-002
 Born           2   5.3391623230927814E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9626597196380362     
 Born           1   1.8885759600902108E-002
 Born           2   5.3391623226941352E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4832389878774004     
 Born           1   1.9776250543255231E-002
 Born           2   5.7778140274713640E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5680029501853383     
 Born           1   1.8885759600894780E-002
 Born           2   5.3391623231826069E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9626597196366036     
 Born           1   1.8885759600897011E-002
 Born           2   5.3391623231737720E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5680610979155234     
 Born           1   1.9776250543254072E-002
 Born           2   5.7778140271652707E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4794209858487475     
 Born           1   1.8885759600905105E-002
 Born           2   5.3391623231930986E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9626597196381734     
 Born           1   1.8885759600897119E-002
 Born           2   5.3391623231575754E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2853263198919471     
 Born           1   1.8885759600897219E-002
 Born           2   5.3391623234148409E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4832389878774972     
 Born           1   1.9776250543251817E-002
 Born           2   5.7778140276246126E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.558634675819626     
 Born           1   1.4617471668335385E-002
 Born           2   3.1796935213429815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8824940501591456     
 Born           1   2.1122751294126614E-002
 Born           2   6.2377411699937341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5465450942988219     
 Born           1   2.0156995293644217E-002
 Born           2   5.7629437793125001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3438109968688916     
 Born           1   2.0156995293631269E-002
 Born           2   5.7629437800152142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0972643145241379     
 Born           1   2.0156995293641948E-002
 Born           2   5.7629437798341342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5507194248649887     
 Born           1   2.1122751294123183E-002
 Born           2   6.2377411701358134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6847422496706317     
 Born           1   2.0156995293629899E-002
 Born           2   5.7629437800060947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0972643145225853     
 Born           1   2.0156995293632761E-002
 Born           2   5.7629437796180113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6848061692695677     
 Born           1   2.1122751294121243E-002
 Born           2   6.2377411705921297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5465450942989287     
 Born           1   2.0156995293638662E-002
 Born           2   5.7629437800824639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0972643145242631     
 Born           1   2.0156995293634614E-002
 Born           2   5.7629437791108805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3438109968684959     
 Born           1   2.0156995293648849E-002
 Born           2   5.7629437793664852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5507194248650942     
 Born           1   2.1122751294118947E-002
 Born           2   6.2377411704243359E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.85194590852774     
 Born           1   1.4617471668335385E-002
 Born           2   3.1796935213429815E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8824940501591456     
 Born           1   2.1122751294126614E-002
 Born           2   6.2377411699937341E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5465450942988219     
 Born           1   2.0156995293644217E-002
 Born           2   5.7629437793125001E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3438109968688916     
 Born           1   2.0156995293631269E-002
 Born           2   5.7629437800152142E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0972643145241379     
 Born           1   2.0156995293641948E-002
 Born           2   5.7629437798341342E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5507194248649887     
 Born           1   2.1122751294123183E-002
 Born           2   6.2377411701358134E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6847422496706317     
 Born           1   2.0156995293629899E-002
 Born           2   5.7629437800060947E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0972643145225853     
 Born           1   2.0156995293632761E-002
 Born           2   5.7629437796180113E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6848061692695677     
 Born           1   2.1122751294121243E-002
 Born           2   6.2377411705921297E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5465450942989287     
 Born           1   2.0156995293638662E-002
 Born           2   5.7629437800824639E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0972643145242631     
 Born           1   2.0156995293634614E-002
 Born           2   5.7629437791108805E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3438109968684959     
 Born           1   2.0156995293648849E-002
 Born           2   5.7629437793664852E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5507194248650942     
 Born           1   2.1122751294118947E-002
 Born           2   6.2377411704243359E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.705296385774886     
 Born           1   1.5446739903834694E-002
 Born           2   3.4011636086908890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4563838696521785     
 Born           1   2.2513859438849090E-002
 Born           2   6.7078048206810435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6176008029909859     
 Born           1   2.1471348352111893E-002
 Born           2   6.1961614490694153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4057116413526973     
 Born           1   2.1471348352088020E-002
 Born           2   6.1961614487099007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397424632058676     
 Born           1   2.1471348352106720E-002
 Born           2   6.1961614484796595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6221418062310693     
 Born           1   2.2513859438846068E-002
 Born           2   6.7078048205041342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8083065514073953     
 Born           1   2.1471348352087735E-002
 Born           2   6.1961614486718655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397424632042164     
 Born           1   2.1471348352083156E-002
 Born           2   6.1961614493487072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8083764001271865     
 Born           1   2.2513859438841141E-002
 Born           2   6.7078048211990088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6176008029910784     
 Born           1   2.1471348352097443E-002
 Born           2   6.1961614489231510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2397424632060119     
 Born           1   2.1471348352084925E-002
 Born           2   6.1961614492830059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4057116413522586     
 Born           1   2.1471348352101488E-002
 Born           2   6.1961614487182883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6221418062311916     
 Born           1   2.2513859438842144E-002
 Born           2   6.7078048207281859E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.76723311116922     
 Born           1   1.5446739903834694E-002
 Born           2   3.4011636086908890E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4563838696521785     
 Born           1   2.2513859438849090E-002
 Born           2   6.7078048206810435E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6176008029909859     
 Born           1   2.1471348352111893E-002
 Born           2   6.1961614490694153E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4057116413526973     
 Born           1   2.1471348352088020E-002
 Born           2   6.1961614487099007E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2397424632058676     
 Born           1   2.1471348352106720E-002
 Born           2   6.1961614484796595E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6221418062310693     
 Born           1   2.2513859438846068E-002
 Born           2   6.7078048205041342E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8083065514073953     
 Born           1   2.1471348352087735E-002
 Born           2   6.1961614486718655E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2397424632042164     
 Born           1   2.1471348352083156E-002
 Born           2   6.1961614493487072E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8083764001271865     
 Born           1   2.2513859438841141E-002
 Born           2   6.7078048211990088E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6176008029910784     
 Born           1   2.1471348352097443E-002
 Born           2   6.1961614489231510E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2397424632060119     
 Born           1   2.1471348352084925E-002
 Born           2   6.1961614492830059E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4057116413522586     
 Born           1   2.1471348352101488E-002
 Born           2   6.1961614487182883E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6221418062311916     
 Born           1   2.2513859438842144E-002
 Born           2   6.7078048207281859E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.249086193281741     
 Born           1   1.6228192305175720E-002
 Born           2   3.6073042526301076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.071326522972861     
 Born           1   2.3831882243665451E-002
 Born           2   7.1492294807006754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6863757690590295     
 Born           1   2.2717451436911139E-002
 Born           2   6.6030591455599764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4656169250316307     
 Born           1   2.2717451436894218E-002
 Born           2   6.6030591454426901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3776380670073047     
 Born           1   2.2717451436903222E-002
 Born           2   6.6030591453680279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6912623833706888     
 Born           1   2.3831882243661229E-002
 Born           2   7.1492294807049757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9278935375534134     
 Born           1   2.2717451436900342E-002
 Born           2   6.6030591450852151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3776380670055626     
 Born           1   2.2717451436895356E-002
 Born           2   6.6030591454136972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9279689654046335     
 Born           1   2.3831882243660986E-002
 Born           2   7.1492294813493116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6863757690591199     
 Born           1   2.2717451436910299E-002
 Born           2   6.6030591451842366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3776380670074535     
 Born           1   2.2717451436902111E-002
 Born           2   6.6030591450530861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4656169250311424     
 Born           1   2.2717451436913935E-002
 Born           2   6.6030591456034366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6912623833708356     
 Born           1   2.3831882243660445E-002
 Born           2   7.1492294805828172E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.49541440886674     
 Born           1   1.6228192305175720E-002
 Born           2   3.6073042526301076E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.071326522972861     
 Born           1   2.3831882243665451E-002
 Born           2   7.1492294807006754E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6863757690590295     
 Born           1   2.2717451436911139E-002
 Born           2   6.6030591455599764E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4656169250316307     
 Born           1   2.2717451436894218E-002
 Born           2   6.6030591454426901E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3776380670073047     
 Born           1   2.2717451436903222E-002
 Born           2   6.6030591453680279E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6912623833706888     
 Born           1   2.3831882243661229E-002
 Born           2   7.1492294807049757E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9278935375534134     
 Born           1   2.2717451436900342E-002
 Born           2   6.6030591450852151E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3776380670055626     
 Born           1   2.2717451436895356E-002
 Born           2   6.6030591454136972E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9279689654046335     
 Born           1   2.3831882243660986E-002
 Born           2   7.1492294813493116E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6863757690591199     
 Born           1   2.2717451436910299E-002
 Born           2   6.6030591451842366E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3776380670074535     
 Born           1   2.2717451436902111E-002
 Born           2   6.6030591450530861E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4656169250311424     
 Born           1   2.2717451436913935E-002
 Born           2   6.6030591456034366E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6912623833708356     
 Born           1   2.3831882243660445E-002
 Born           2   7.1492294805828172E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.459333225910413     
 Born           1   1.6858429387049241E-002
 Born           2   3.7719171800644426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.498829497439788     
 Born           1   2.4902147551627677E-002
 Born           2   7.5051493296962777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7432519070234256     
 Born           1   2.3729847575649089E-002
 Born           2   6.9311868976920370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5151516409273260     
 Born           1   2.3729847575643698E-002
 Born           2   6.9311868978000885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4916693132112688     
 Born           1   2.3729847575653024E-002
 Born           2   6.9311868968676882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7484174401482746     
 Born           1   2.4902147551616308E-002
 Born           2   7.5051493301103440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0267823914074365     
 Born           1   2.3729847575645235E-002
 Born           2   6.9311868967540422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4916693132094325     
 Born           1   2.3729847575639434E-002
 Born           2   6.9311868975569115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0268623146074427     
 Born           1   2.4902147551621047E-002
 Born           2   7.5051493305169022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7432519070235108     
 Born           1   2.3729847575649023E-002
 Born           2   6.9311868971563205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4916693132114069     
 Born           1   2.3729847575645856E-002
 Born           2   6.9311868968461031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5151516409268024     
 Born           1   2.3729847575645564E-002
 Born           2   6.9311868975573736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7484174401484154     
 Born           1   2.4902147551614989E-002
 Born           2   7.5051493302231431E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.57436406127698     
 Born           1   1.6858429387049241E-002
 Born           2   3.7719171800644426E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.498829497439788     
 Born           1   2.4902147551627677E-002
 Born           2   7.5051493296962777E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7432519070234256     
 Born           1   2.3729847575649089E-002
 Born           2   6.9311868976920370E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5151516409273260     
 Born           1   2.3729847575643698E-002
 Born           2   6.9311868978000885E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4916693132112688     
 Born           1   2.3729847575653024E-002
 Born           2   6.9311868968676882E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7484174401482746     
 Born           1   2.4902147551616308E-002
 Born           2   7.5051493301103440E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0267823914074365     
 Born           1   2.3729847575645235E-002
 Born           2   6.9311868967540422E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4916693132094325     
 Born           1   2.3729847575639434E-002
 Born           2   6.9311868975569115E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0268623146074427     
 Born           1   2.4902147551621047E-002
 Born           2   7.5051493305169022E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7432519070235108     
 Born           1   2.3729847575649023E-002
 Born           2   6.9311868971563205E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4916693132114069     
 Born           1   2.3729847575645856E-002
 Born           2   6.9311868968461031E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5151516409268024     
 Born           1   2.3729847575645564E-002
 Born           2   6.9311868975573736E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7484174401484154     
 Born           1   2.4902147551614989E-002
 Born           2   7.5051493302231431E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.246566356514805     
 Born           1   1.7222854514772470E-002
 Born           2   3.8662895038503507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.442517504505194     
 Born           1   2.5526418014318604E-002
 Born           2   7.7114775504554000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7770282232726411     
 Born           1   2.4320641236596396E-002
 Born           2   7.1214259570641687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5445642273227875     
 Born           1   2.4320641236573178E-002
 Born           2   7.1214259588277075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5593832595738397     
 Born           1   2.4320641236583035E-002
 Born           2   7.1214259584546701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7823550402800659     
 Born           1   2.5526418014320335E-002
 Born           2   7.7114775503318226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0855030561769556     
 Born           1   2.4320641236573251E-002
 Born           2   7.1214259588680547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5593832595719714     
 Born           1   2.4320641236580304E-002
 Born           2   7.1214259583618868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0855855742566538     
 Born           1   2.5526418014308730E-002
 Born           2   7.7114775516424117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7770282232727141     
 Born           1   2.4320641236585217E-002
 Born           2   7.1214259586017517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5593832595739889     
 Born           1   2.4320641236567905E-002
 Born           2   7.1214259591313194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5445642273222275     
 Born           1   2.4320641236586431E-002
 Born           2   7.1214259577082105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7823550402802106     
 Born           1   2.5526418014300993E-002
 Born           2   7.7114775516472608E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.12352496101465     
 Born           1   1.7222854514772470E-002
 Born           2   3.8662895038503507E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.442517504505194     
 Born           1   2.5526418014318604E-002
 Born           2   7.7114775504554000E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7770282232726411     
 Born           1   2.4320641236596396E-002
 Born           2   7.1214259570641687E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5445642273227875     
 Born           1   2.4320641236573178E-002
 Born           2   7.1214259588277075E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5593832595738397     
 Born           1   2.4320641236583035E-002
 Born           2   7.1214259584546701E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7823550402800659     
 Born           1   2.5526418014320335E-002
 Born           2   7.7114775503318226E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0855030561769556     
 Born           1   2.4320641236573251E-002
 Born           2   7.1214259588680547E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5593832595719714     
 Born           1   2.4320641236580304E-002
 Born           2   7.1214259583618868E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0855855742566538     
 Born           1   2.5526418014308730E-002
 Born           2   7.7114775516424117E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7770282232727141     
 Born           1   2.4320641236585217E-002
 Born           2   7.1214259586017517E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5593832595739889     
 Born           1   2.4320641236567905E-002
 Born           2   7.1214259591313194E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5445642273222275     
 Born           1   2.4320641236586431E-002
 Born           2   7.1214259577082105E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7823550402802106     
 Born           1   2.5526418014300993E-002
 Born           2   7.7114775516472608E-005
 end RHOVAL
10.11.2023 12:14:16:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:16:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71456245
          p =  0.74738341
          d =  9.55010380
          ns   9.55010380
          -------------------
          TOT 11.00808550
   ==========================
      2   s =  0.71068355
          p =  0.70386186
          d =  9.54153731
          ns   9.54153731
          -------------------
          TOT 10.95200793
   ==========================
      3   s =  0.71067984
          p =  0.70386156
          d =  9.54153800
          ns   9.54153800
          -------------------
          TOT 10.95200484
   ==========================
      4   s =  0.71067984
          p =  0.70386156
          d =  9.54153800
          ns   9.54153800
          -------------------
          TOT 10.95200484
   ==========================
      5   s =  0.71067984
          p =  0.70386156
          d =  9.54153800
          ns   9.54153800
          -------------------
          TOT 10.95200484
   ==========================
      6   s =  0.71068355
          p =  0.70386186
          d =  9.54153731
          ns   9.54153731
          -------------------
          TOT 10.95200793
   ==========================
      7   s =  0.71067984
          p =  0.70386156
          d =  9.54153800
          ns   9.54153800
          -------------------
          TOT 10.95200484
   ==========================
      8   s =  0.71067984
          p =  0.70386156
          d =  9.54153800
          ns   9.54153800
          -------------------
          TOT 10.95200484
   ==========================
      9   s =  0.71068355
          p =  0.70386186
          d =  9.54153731
          ns   9.54153731
          -------------------
          TOT 10.95200793
   ==========================
     10   s =  0.71067984
          p =  0.70386156
          d =  9.54153800
          ns   9.54153800
          -------------------
          TOT 10.95200484
   ==========================
     11   s =  0.71067984
          p =  0.70386156
          d =  9.54153800
          ns   9.54153800
          -------------------
          TOT 10.95200484
   ==========================
     12   s =  0.71067984
          p =  0.70386156
          d =  9.54153800
          ns   9.54153800
          -------------------
          TOT 10.95200484
   ==========================
     13   s =  0.71068355
          p =  0.70386186
          d =  9.54153731
          ns   9.54153731
          -------------------
          TOT 10.95200793

############################################

10.11.2023 12:14:16:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:16:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:14:16:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:16:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.008085
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =     0.008085

  Atom    2 charge in wigner seitz cell =   28.952008
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047992

  Atom    3 charge in wigner seitz cell =   28.952005
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047995

  Atom    4 charge in wigner seitz cell =   28.952005
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047995

  Atom    5 charge in wigner seitz cell =   28.952005
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047995

  Atom    6 charge in wigner seitz cell =   28.952008
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047992

  Atom    7 charge in wigner seitz cell =   28.952005
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047995

  Atom    8 charge in wigner seitz cell =   28.952005
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047995

  Atom    9 charge in wigner seitz cell =   28.952008
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047992

  Atom   10 charge in wigner seitz cell =   28.952005
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047995

  Atom   11 charge in wigner seitz cell =   28.952005
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047995

  Atom   12 charge in wigner seitz cell =   28.952005
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047995

  Atom   13 charge in wigner seitz cell =   28.952008
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   3 charge neutrality in unit cell =    -0.047992

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:14:16:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:16:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:16:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:16:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:14:16:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:16:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:16:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:16:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:14:17:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:17:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:17:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:17:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:17:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:17:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  8.0651D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.9875D-02
      rms-error for atom  2 :v+ + v- =  7.5018D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  3.0025D-02
      rms-error for atom  3 :v+ + v- =  7.5003D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  3.0024D-02
      rms-error for atom  4 :v+ + v- =  7.5003D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  3.0024D-02
      rms-error for atom  5 :v+ + v- =  7.5003D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  3.0024D-02
      rms-error for atom  6 :v+ + v- =  7.5018D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.0025D-02
      rms-error for atom  7 :v+ + v- =  7.5003D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  3.0024D-02
      rms-error for atom  8 :v+ + v- =  7.5003D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  3.0024D-02
      rms-error for atom  9 :v+ + v- =  7.5018D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  3.0025D-02
      rms-error for atom 10 :v+ + v- =  7.5003D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  3.0024D-02
      rms-error for atom 11 :v+ + v- =  7.5003D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  3.0024D-02
      rms-error for atom 12 :v+ + v- =  7.5003D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  3.0024D-02
      rms-error for atom 13 :v+ + v- =  7.5018D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  3.0025D-02
      ITERATION   3 average rms-error : v+ + v- =  3.0947D-02
10.11.2023 12:14:17:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:17:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.6720008930890069E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.3967593078087994E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   5.6836252786936693E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   3.9812645600631147E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.6951633754052493E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   2.6087378612127135E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.4707407559908176E-015
 cutting pot. ispin           1 iatom           1 ilm           9 rms   2.8009773961899297E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.4791218692387691E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   3.1757934668090724E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.1921185927118805E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.4936911842239152E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.8434762046356042E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   2.7342531004184084E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.8023950702219211E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.5374527207346367E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.0037168336706705E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   4.3207578025692651E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   7.5401831643445479E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   5.5346011902280874E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.2106758611164198E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.4448191630703399E-016
 cutting pot. ispin           1 iatom           2 ilm           3 rms   5.5081836519967799E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.6708414538677087E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   4.8307192968006930E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.3193038370094119E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.9742103268323981E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   4.9736605248222643E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.3481739134688594E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   3.4075058727519208E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6215721826098231E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   6.8553063141846103E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6215721826057291E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.9032606657254782E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.3481739134729154E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7067960541568084E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   5.5940962863871943E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5198972389084624E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.9284380281521891E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.0024103398001884E-017
 cutting pot. ispin           1 iatom           2 ilm          23 rms   1.2890963180229239E-016
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.3540481745855023E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   6.8271420282670915E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   9.6695299071662897E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   5.4177142067571082E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1596414982383889E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.6698233780192285E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4738255139828804E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.6204923738994253E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.5027134178885193E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   5.4083050335213057E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.8049160644142399E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.1699397036682612E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.1370906858332615E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7776315854374983E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   5.2076999854471291E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.4063652576578764E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.0384873069822184E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   4.5354987297887524E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.3725691556042396E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5145940996749471E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4217022353120418E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.1930472856986789E-015
 cutting pot. ispin           1 iatom           4 ilm           5 rms   6.5379071641111191E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.6698233776048361E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1596414982433107E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.4257727695897886E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4738255139836101E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7776315854394428E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.5422623413067131E-017
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.1699397036698794E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.8049160644136300E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   2.6785412688512528E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.1370906858378472E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.7072615340752540E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.9709395747100077E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4217022353075996E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   7.3832788976243397E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.3725691564635641E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   9.3458457815049833E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5145940996752247E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   2.8291901190949585E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   7.7965888442007170E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   3.0924088397922371E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.5270268476981157E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1596414982402690E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.6698233780205452E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4738255139804160E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   9.8344799920247146E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   1.0973474242203660E-017
 cutting pot. ispin           1 iatom           5 ilm          12 rms   7.2176294353000147E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.8049160644144372E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.1699397036707489E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.1370906858333277E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7776315854385619E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   5.0558242912585191E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   9.7515066644601715E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.1354453209925190E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   3.6547775578437692E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.3725691556037429E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5145940996743197E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4217022353122343E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   4.7577709446795921E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.6708414538686102E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   4.9347329574999571E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.3193038370104105E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   3.1049161103859099E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.6665401751631852E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.3481739134683781E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.4842197692531915E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6215721826097304E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   6.2644060789631550E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6215721826066838E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.3874554989480589E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.3481739134744490E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7746952910466903E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   5.6674559213034860E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5198972389084998E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.9845988920659311E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.2375550791252370E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.3151475202566222E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   3.0840569427559492E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.3478901252468049E-015
 cutting pot. ispin           1 iatom           7 ilm           5 rms   5.2280667696524422E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.6698233776052871E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1596414982461567E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.0564632071729111E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4738255139828045E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7776315854402132E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.8498494167775647E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.1699397036715355E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.8049160644130023E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.6838521240344011E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.1370906858381198E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.5655275956204404E-016
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.8155308186288962E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4217022353077167E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   6.3256000507349552E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.3725691564628322E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   7.6775850839550437E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5145940996750358E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.4310307948648273E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   5.6651062232378287E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   7.3339013515450329E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.6698233776054503E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1596414982409428E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.0960782294091379E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4738255139867348E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7776315854392065E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   7.2264394649930681E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.1699397036695541E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.8049160644149912E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.2163949749691667E-016
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.1370906858391910E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.9166483836152518E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.4323769174572063E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4217022353076351E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   7.8892318863607249E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.3725691564645595E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.1605961675819423E-017
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5145940996760468E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   5.3530498361006957E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.2310262191419964E-015
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.6708414538679478E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   8.4921648006381516E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.3193038370077455E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   3.3131532719373217E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   4.5117568696712017E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.3481739134692503E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   7.1116228912922350E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6215721826094360E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.5046344867250798E-016
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6215721826056527E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   2.1088411982186013E-016
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.3481739134727344E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7747392786008101E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   8.2920638686789693E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5198972389084836E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.2021333697543413E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.8857341638231075E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.1754136710600486E-016
 cutting pot. ispin           1 iatom           9 ilm          24 rms   4.5969468031066451E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.2514519654238103E-015
 cutting pot. ispin           1 iatom          10 ilm           5 rms   4.9109730122259836E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   3.9812462038615713E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1596414982360281E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.6698233780203164E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4738255139831276E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.3801174059159557E-016
 cutting pot. ispin           1 iatom          10 ilm          11 rms   1.2820738941660067E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.1838112027106174E-016
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.8049160644159285E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.1699397036695373E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.1370906858348575E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7776315854377233E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.8722606168176425E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   4.0677692420040786E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.0022221605474515E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.7107889342154371E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.3725691556045168E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5145940996750957E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4217022353121288E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.9990883663282952E-015
 cutting pot. ispin           1 iatom          11 ilm           5 rms   4.4723742887512006E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.6698233776058200E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1596414982442832E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   3.3848620103208634E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4738255139864496E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7776315854398744E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.4116422214160699E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.1699397036707571E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.8049160644141434E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.5085082306720852E-016
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.1370906858395261E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.8883787149480461E-016
 cutting pot. ispin           1 iatom          11 ilm          17 rms   3.9858911780611522E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4217022353077581E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   5.9537264457876089E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.3725691564639679E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.4459649823235684E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5145940996759541E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   4.7397698279244819E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.2982147606818900E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.0569803935594006E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   3.9940325901358061E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1596414982403302E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.6698233780200546E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4738255139854598E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   1.1519800529407316E-016
 cutting pot. ispin           1 iatom          12 ilm          11 rms   3.2979585568226509E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   9.0298358759581574E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.8049160644143662E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.1699397036696273E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.1370906858349773E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7776315854383061E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.8831274026405170E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   4.0661733369385232E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.2966337904366834E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.5822127978882853E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.3725691556037097E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5145940996756717E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4217022353121898E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   2.2734739831380606E-015
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.6708414538683218E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   7.9098655926168821E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.3193038370106187E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.8926437634861983E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.4172919152352160E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.3481739134678837E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   5.3436533453498738E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6215721826091362E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   2.5271846779553863E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6215721826066865E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.6539949661922366E-016
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.3481739134734727E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.8259460569621163E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   7.7902295505279252E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5198972389084836E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   2.9718985344514018E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.1317258447258503E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.4049313706889869E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.8846272207540487E-017
10.11.2023 12:14:17:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:17:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:17:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:17:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.25924391 p =  -429.12390496

       valence  contribution :  s =    -0.29172476 p =    -0.20715231
                                d =    -1.86330010
                                ns      0.00131639
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.74400965
                                   band energy per atom :   -2.3608607802

     coulomb  contribution :   0   1423.81340446  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00001484
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.81341930

     ex.-cor. contribution :   0   -130.11747965  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00198820
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11549145

     eff. pot. contribution     :  -2703.42057314
     total double counting contribution                 :  -1409.72264529

   Total contribution of atom  1 = -3309.46665494
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.22567596 p =  -429.05490354

       valence  contribution :  s =    -0.27735114 p =    -0.19019539
                                d =    -1.79853648
                                ns      0.00139469
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.54526782
                                   band energy per atom :   -2.2646883201

     coulomb  contribution :   0   1423.04138514  1     -0.00010466
                               2      0.00000406  3     -0.00000086
                               4      0.00001310
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04129678

     ex.-cor. contribution :   0   -130.07976112  1     -0.00006944
                               2     -0.00000533  3     -0.00000055
                               4      0.00201382
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07782263

     eff. pot. contribution     :  -2702.83475176
     total double counting contribution                 :  -1409.87127761

   Total contribution of atom  2 = -3309.41654543
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.22568395 p =  -429.05492066

       valence  contribution :  s =    -0.27734940 p =    -0.19019841
                                d =    -1.79854984
                                ns      0.00139463
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.54530763
                                   band energy per atom :   -2.2647030199

     coulomb  contribution :   0   1423.04132868  1     -0.00010465
                               2      0.00000406  3     -0.00000086
                               4      0.00001310
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04124032

     ex.-cor. contribution :   0   -130.07975907  1     -0.00006941
                               2     -0.00000532  3     -0.00000055
                               4      0.00201370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07782065

     eff. pot. contribution     :  -2702.83464895
     total double counting contribution                 :  -1409.87122928

   Total contribution of atom  3 = -3309.41653692
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.22568395 p =  -429.05492066

       valence  contribution :  s =    -0.27734940 p =    -0.19019841
                                d =    -1.79854984
                                ns      0.00139463
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.54530763
                                   band energy per atom :   -2.2647030199

     coulomb  contribution :   0   1423.04132868  1     -0.00010465
                               2      0.00000406  3     -0.00000086
                               4      0.00001310
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04124032

     ex.-cor. contribution :   0   -130.07975907  1     -0.00006941
                               2     -0.00000532  3     -0.00000055
                               4      0.00201370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07782065

     eff. pot. contribution     :  -2702.83464895
     total double counting contribution                 :  -1409.87122928

   Total contribution of atom  4 = -3309.41653692
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.22568395 p =  -429.05492066

       valence  contribution :  s =    -0.27734940 p =    -0.19019841
                                d =    -1.79854984
                                ns      0.00139463
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.54530763
                                   band energy per atom :   -2.2647030199

     coulomb  contribution :   0   1423.04132868  1     -0.00010465
                               2      0.00000406  3     -0.00000086
                               4      0.00001310
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04124032

     ex.-cor. contribution :   0   -130.07975907  1     -0.00006941
                               2     -0.00000532  3     -0.00000055
                               4      0.00201370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07782065

     eff. pot. contribution     :  -2702.83464895
     total double counting contribution                 :  -1409.87122928

   Total contribution of atom  5 = -3309.41653692
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.22567596 p =  -429.05490354

       valence  contribution :  s =    -0.27735114 p =    -0.19019539
                                d =    -1.79853648
                                ns      0.00139469
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.54526782
                                   band energy per atom :   -2.2646883201

     coulomb  contribution :   0   1423.04138514  1     -0.00010466
                               2      0.00000406  3     -0.00000086
                               4      0.00001310
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04129678

     ex.-cor. contribution :   0   -130.07976112  1     -0.00006944
                               2     -0.00000533  3     -0.00000055
                               4      0.00201382
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07782263

     eff. pot. contribution     :  -2702.83475176
     total double counting contribution                 :  -1409.87127761

   Total contribution of atom  6 = -3309.41654543
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.22568395 p =  -429.05492066

       valence  contribution :  s =    -0.27734940 p =    -0.19019841
                                d =    -1.79854984
                                ns      0.00139463
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.54530763
                                   band energy per atom :   -2.2647030199

     coulomb  contribution :   0   1423.04132868  1     -0.00010465
                               2      0.00000406  3     -0.00000086
                               4      0.00001310
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04124032

     ex.-cor. contribution :   0   -130.07975907  1     -0.00006941
                               2     -0.00000532  3     -0.00000055
                               4      0.00201370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07782065

     eff. pot. contribution     :  -2702.83464895
     total double counting contribution                 :  -1409.87122928

   Total contribution of atom  7 = -3309.41653692
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.22568395 p =  -429.05492066

       valence  contribution :  s =    -0.27734940 p =    -0.19019841
                                d =    -1.79854984
                                ns      0.00139463
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.54530763
                                   band energy per atom :   -2.2647030199

     coulomb  contribution :   0   1423.04132868  1     -0.00010465
                               2      0.00000406  3     -0.00000086
                               4      0.00001310
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04124032

     ex.-cor. contribution :   0   -130.07975907  1     -0.00006941
                               2     -0.00000532  3     -0.00000055
                               4      0.00201370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07782065

     eff. pot. contribution     :  -2702.83464895
     total double counting contribution                 :  -1409.87122928

   Total contribution of atom  8 = -3309.41653692
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.22567596 p =  -429.05490354

       valence  contribution :  s =    -0.27735114 p =    -0.19019539
                                d =    -1.79853648
                                ns      0.00139469
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.54526782
                                   band energy per atom :   -2.2646883201

     coulomb  contribution :   0   1423.04138514  1     -0.00010466
                               2      0.00000406  3     -0.00000086
                               4      0.00001310
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04129678

     ex.-cor. contribution :   0   -130.07976112  1     -0.00006944
                               2     -0.00000533  3     -0.00000055
                               4      0.00201382
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07782263

     eff. pot. contribution     :  -2702.83475176
     total double counting contribution                 :  -1409.87127761

   Total contribution of atom  9 = -3309.41654543
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.22568395 p =  -429.05492066

       valence  contribution :  s =    -0.27734940 p =    -0.19019841
                                d =    -1.79854984
                                ns      0.00139463
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.54530763
                                   band energy per atom :   -2.2647030199

     coulomb  contribution :   0   1423.04132868  1     -0.00010465
                               2      0.00000406  3     -0.00000086
                               4      0.00001310
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04124032

     ex.-cor. contribution :   0   -130.07975907  1     -0.00006941
                               2     -0.00000532  3     -0.00000055
                               4      0.00201370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07782065

     eff. pot. contribution     :  -2702.83464895
     total double counting contribution                 :  -1409.87122928

   Total contribution of atom 10 = -3309.41653692
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.22568395 p =  -429.05492066

       valence  contribution :  s =    -0.27734940 p =    -0.19019841
                                d =    -1.79854984
                                ns      0.00139463
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.54530763
                                   band energy per atom :   -2.2647030199

     coulomb  contribution :   0   1423.04132868  1     -0.00010465
                               2      0.00000406  3     -0.00000086
                               4      0.00001310
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04124032

     ex.-cor. contribution :   0   -130.07975907  1     -0.00006941
                               2     -0.00000532  3     -0.00000055
                               4      0.00201370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07782065

     eff. pot. contribution     :  -2702.83464895
     total double counting contribution                 :  -1409.87122928

   Total contribution of atom 11 = -3309.41653692
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.22568395 p =  -429.05492066

       valence  contribution :  s =    -0.27734940 p =    -0.19019841
                                d =    -1.79854984
                                ns      0.00139463
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.54530763
                                   band energy per atom :   -2.2647030199

     coulomb  contribution :   0   1423.04132868  1     -0.00010465
                               2      0.00000406  3     -0.00000086
                               4      0.00001310
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04124032

     ex.-cor. contribution :   0   -130.07975907  1     -0.00006941
                               2     -0.00000532  3     -0.00000055
                               4      0.00201370
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07782065

     eff. pot. contribution     :  -2702.83464895
     total double counting contribution                 :  -1409.87122928

   Total contribution of atom 12 = -3309.41653692
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.22567596 p =  -429.05490354

       valence  contribution :  s =    -0.27735114 p =    -0.19019539
                                d =    -1.79853648
                                ns      0.00139469
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.54526782
                                   band energy per atom :   -2.2646883201

     coulomb  contribution :   0   1423.04138514  1     -0.00010466
                               2      0.00000406  3     -0.00000086
                               4      0.00001310
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.04129678

     ex.-cor. contribution :   0   -130.07976112  1     -0.00006944
                               2     -0.00000533  3     -0.00000055
                               4      0.00201382
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07782263

     eff. pot. contribution     :  -2702.83475176
     total double counting contribution                 :  -1409.87127761

   Total contribution of atom 13 = -3309.41654543
                                   sum of band energies :  -29.5372382199
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46513199
                                eV  :  -585355.05609286
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:14:17:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            4
10.11.2023 12:14:17:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.4851122773630     
 Born           1   2.1025360223155549E-002
 Born           2   3.0980360369622027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7697002620690245     
 Born           1   2.6360255703093461E-002
 Born           2   5.1662341514181282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9134294427786589     
 Born           1   2.5548366800153564E-002
 Born           2   4.8417073668585373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9131642213520887     
 Born           1   2.5548366800165843E-002
 Born           2   4.8417073664923053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8233117604261402     
 Born           1   2.5548366800166224E-002
 Born           2   4.8417073674120245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9133986095789628     
 Born           1   2.6360255703064397E-002
 Born           2   5.1662341552498687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8265628475487539     
 Born           1   2.5548366800154671E-002
 Born           2   4.8417073678374553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8262976261224946     
 Born           1   2.5548366800153797E-002
 Born           2   4.8417073684183091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8265628309297259     
 Born           1   2.6360255703062996E-002
 Born           2   5.1662341556552424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9134294427788268     
 Born           1   2.5548366800167428E-002
 Born           2   4.8417073674138012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8233117604265097     
 Born           1   2.5548366800148242E-002
 Born           2   4.8417073672305006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9131642213524773     
 Born           1   2.5548366800180654E-002
 Born           2   4.8417073654617027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9133986095790161     
 Born           1   2.6360255703055478E-002
 Born           2   5.1662341565877586E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.3032872897963     
 Born           1   2.1025360223155549E-002
 Born           2   3.0980360369622027E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1784172702215194     
 Born           1   2.6360255703093461E-002
 Born           2   5.1662341514181282E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9134294427786589     
 Born           1   2.5548366800153564E-002
 Born           2   4.8417073668585373E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9131642213520887     
 Born           1   2.5548366800165843E-002
 Born           2   4.8417073664923053E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8233117604261402     
 Born           1   2.5548366800166224E-002
 Born           2   4.8417073674120245E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9133986095789628     
 Born           1   2.6360255703064397E-002
 Born           2   5.1662341552498687E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8265628475487539     
 Born           1   2.5548366800154671E-002
 Born           2   4.8417073678374553E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8262976261224946     
 Born           1   2.5548366800153797E-002
 Born           2   4.8417073684183091E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8265628309297259     
 Born           1   2.6360255703062996E-002
 Born           2   5.1662341556552424E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9134294427788268     
 Born           1   2.5548366800167428E-002
 Born           2   4.8417073674138012E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8233117604265097     
 Born           1   2.5548366800148242E-002
 Born           2   4.8417073672305006E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9131642213524773     
 Born           1   2.5548366800180654E-002
 Born           2   4.8417073654617027E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9133986095790161     
 Born           1   2.6360255703055478E-002
 Born           2   5.1662341565877586E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.241171993222792     
 Born           1   2.0848692609439563E-002
 Born           2   3.0665876951041290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6905900575355126     
 Born           1   2.6134340873065435E-002
 Born           2   5.1135218837844829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9064854734410970     
 Born           1   2.5330613080489381E-002
 Born           2   4.7924115498492278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9062207802497504     
 Born           1   2.5330613080498006E-002
 Born           2   4.7924115464728975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8094321529881423     
 Born           1   2.5330613080495733E-002
 Born           2   4.7924115471221876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9064547384127870     
 Born           1   2.6134340873050537E-002
 Born           2   5.1135218844907661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8126755351868038     
 Born           1   2.5330613080489880E-002
 Born           2   4.7924115477438955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8124108419948932     
 Born           1   2.5330613080492604E-002
 Born           2   4.7924115471318756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8126755186269055     
 Born           1   2.6134340873068280E-002
 Born           2   5.1135218823570149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9064854734412671     
 Born           1   2.5330613080502315E-002
 Born           2   4.7924115474443434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8094321529885171     
 Born           1   2.5330613080486151E-002
 Born           2   4.7924115484002790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9062207802501412     
 Born           1   2.5330613080512442E-002
 Born           2   4.7924115460925594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9064547384128376     
 Born           1   2.6134340873077359E-002
 Born           2   5.1135218820591066E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.2522467593906     
 Born           1   2.0848692609439563E-002
 Born           2   3.0665876951041290E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0954649063855406     
 Born           1   2.6134340873065435E-002
 Born           2   5.1135218837844829E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9064854734410970     
 Born           1   2.5330613080489381E-002
 Born           2   4.7924115498492278E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9062207802497504     
 Born           1   2.5330613080498006E-002
 Born           2   4.7924115464728975E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8094321529881423     
 Born           1   2.5330613080495733E-002
 Born           2   4.7924115471221876E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9064547384127870     
 Born           1   2.6134340873050537E-002
 Born           2   5.1135218844907661E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8126755351868038     
 Born           1   2.5330613080489880E-002
 Born           2   4.7924115477438955E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8124108419948932     
 Born           1   2.5330613080492604E-002
 Born           2   4.7924115471318756E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8126755186269055     
 Born           1   2.6134340873068280E-002
 Born           2   5.1135218823570149E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9064854734412671     
 Born           1   2.5330613080502315E-002
 Born           2   4.7924115474443434E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8094321529885171     
 Born           1   2.5330613080486151E-002
 Born           2   4.7924115484002790E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9062207802501412     
 Born           1   2.5330613080512442E-002
 Born           2   4.7924115460925594E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9064547384128376     
 Born           1   2.6134340873077359E-002
 Born           2   5.1135218820591066E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.816711343478659     
 Born           1   2.0483176019062244E-002
 Born           2   3.0028196919075638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5271595349762030     
 Born           1   2.5665075361138535E-002
 Born           2   5.0053362149364753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8925838553708956     
 Born           1   2.4878561988736690E-002
 Born           2   4.6913762512790366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8923202276752225     
 Born           1   2.4878561988720311E-002
 Born           2   4.6913762495885045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7816456229582380     
 Born           1   2.4878561988736430E-002
 Born           2   4.6913762507927922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8925533136241746     
 Born           1   2.5665075361147410E-002
 Born           2   5.0053362140080683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7848735576258559     
 Born           1   2.4878561988729536E-002
 Born           2   4.6913762519052128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7846099299279947     
 Born           1   2.4878561988726660E-002
 Born           2   4.6913762510229392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7848735411864132     
 Born           1   2.5665075361153988E-002
 Born           2   5.0053362156127363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8925838553710599     
 Born           1   2.4878561988745180E-002
 Born           2   4.6913762488647101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7816456229586155     
 Born           1   2.4878561988724526E-002
 Born           2   4.6913762522020016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8923202276756048     
 Born           1   2.4878561988738161E-002
 Born           2   4.6913762493222034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8925533136242296     
 Born           1   2.5665075361158689E-002
 Born           2   5.0053362152499839E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.6445001296822     
 Born           1   2.0483176019062244E-002
 Born           2   3.0028196919075638E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9242153178177634     
 Born           1   2.5665075361138535E-002
 Born           2   5.0053362149364753E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8925838553708956     
 Born           1   2.4878561988736690E-002
 Born           2   4.6913762512790366E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8923202276752225     
 Born           1   2.4878561988720311E-002
 Born           2   4.6913762495885045E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7816456229582380     
 Born           1   2.4878561988736430E-002
 Born           2   4.6913762507927922E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8925533136241746     
 Born           1   2.5665075361147410E-002
 Born           2   5.0053362140080683E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7848735576258559     
 Born           1   2.4878561988729536E-002
 Born           2   4.6913762519052128E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7846099299279947     
 Born           1   2.4878561988726660E-002
 Born           2   4.6913762510229392E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7848735411864132     
 Born           1   2.5665075361153988E-002
 Born           2   5.0053362156127363E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8925838553710599     
 Born           1   2.4878561988745180E-002
 Born           2   4.6913762488647101E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7816456229586155     
 Born           1   2.4878561988724526E-002
 Born           2   4.6913762522020016E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8923202276756048     
 Born           1   2.4878561988738161E-002
 Born           2   4.6913762493222034E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8925533136242296     
 Born           1   2.5665075361158689E-002
 Born           2   5.0053362152499839E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.624276660408121     
 Born           1   2.0350251733206148E-002
 Born           2   2.9802976382151183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4715037611027295     
 Born           1   2.5495140772806346E-002
 Born           2   4.9673367564030892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8856934875068889     
 Born           1   2.4714720566448817E-002
 Born           2   4.6558613005375692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8854302763480071     
 Born           1   2.4714720566476302E-002
 Born           2   4.6558612954146380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7678729764527308     
 Born           1   2.4714720566461866E-002
 Born           2   4.6558612994320245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8856631101633510     
 Born           1   2.5495140772781071E-002
 Born           2   4.9673367570032473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7710934027380034     
 Born           1   2.4714720566450153E-002
 Born           2   4.6558612999533889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7708301915763540     
 Born           1   2.4714720566446208E-002
 Born           2   4.6558612991101581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7710933863679275     
 Born           1   2.5495140772787379E-002
 Born           2   4.9673367550453943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8856934875070506     
 Born           1   2.4714720566477461E-002
 Born           2   4.6558612981202801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7678729764531083     
 Born           1   2.4714720566441421E-002
 Born           2   4.6558613001549210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8854302763483881     
 Born           1   2.4714720566447954E-002
 Born           2   4.6558612996227811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8856631101634029     
 Born           1   2.5495140772807640E-002
 Born           2   4.9673367536643606E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.8117691439190     
 Born           1   2.0350251733206148E-002
 Born           2   2.9802976382151183E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8656181520980120     
 Born           1   2.5495140772806346E-002
 Born           2   4.9673367564030892E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8856934875068889     
 Born           1   2.4714720566448817E-002
 Born           2   4.6558613005375692E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8854302763480071     
 Born           1   2.4714720566476302E-002
 Born           2   4.6558612954146380E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7678729764527308     
 Born           1   2.4714720566461866E-002
 Born           2   4.6558612994320245E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8856631101633510     
 Born           1   2.5495140772781071E-002
 Born           2   4.9673367570032473E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7710934027380034     
 Born           1   2.4714720566450153E-002
 Born           2   4.6558612999533889E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7708301915763540     
 Born           1   2.4714720566446208E-002
 Born           2   4.6558612991101581E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7710933863679275     
 Born           1   2.5495140772787379E-002
 Born           2   4.9673367550453943E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8856934875070506     
 Born           1   2.4714720566477461E-002
 Born           2   4.6558612981202801E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7678729764531083     
 Born           1   2.4714720566441421E-002
 Born           2   4.6558613001549210E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8854302763483881     
 Born           1   2.4714720566447954E-002
 Born           2   4.6558612996227811E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8856631101634029     
 Born           1   2.5495140772807640E-002
 Born           2   4.9673367536643606E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.8856934875068290     
 Born           1   2.0363097794331340E-002
 Born           2   2.9851177802970382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4877036133999759     
 Born           1   2.5516194606931292E-002
 Born           2   4.9770737112303960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8771999865956470     
 Born           1   2.4734258798215513E-002
 Born           2   4.6647815097161156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8769369411208023     
 Born           1   2.4734258798198943E-002
 Born           2   4.6647815085080006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7508953179383866     
 Born           1   2.4734258798215860E-002
 Born           2   4.6647815073840224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8771700133878344     
 Born           1   2.5516194606913303E-002
 Born           2   4.9770737108845606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7541069706274319     
 Born           1   2.4734258798212883E-002
 Born           2   4.6647815077746300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7538439251498161     
 Born           1   2.4734258798225276E-002
 Born           2   4.6647815070753521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7541069543657635     
 Born           1   2.5516194606888577E-002
 Born           2   4.9770737132278739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8771999865958153     
 Born           1   2.4734258798210874E-002
 Born           2   4.6647815087710308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7508953179387490     
 Born           1   2.4734258798209792E-002
 Born           2   4.6647815088062450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8769369411211816     
 Born           1   2.4734258798208536E-002
 Born           2   4.6647815104719217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8771700133878899     
 Born           1   2.5516194606885402E-002
 Born           2   4.9770737139717653E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.0384746528312     
 Born           1   2.0363097794331340E-002
 Born           2   2.9851177802970382E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8812165261777194     
 Born           1   2.5516194606931292E-002
 Born           2   4.9770737112303960E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8771999865956470     
 Born           1   2.4734258798215513E-002
 Born           2   4.6647815097161156E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8769369411208023     
 Born           1   2.4734258798198943E-002
 Born           2   4.6647815085080006E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7508953179383866     
 Born           1   2.4734258798215860E-002
 Born           2   4.6647815073840224E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8771700133878344     
 Born           1   2.5516194606913303E-002
 Born           2   4.9770737108845606E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7541069706274319     
 Born           1   2.4734258798212883E-002
 Born           2   4.6647815077746300E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7538439251498161     
 Born           1   2.4734258798225276E-002
 Born           2   4.6647815070753521E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7541069543657635     
 Born           1   2.5516194606888577E-002
 Born           2   4.9770737132278739E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8771999865958153     
 Born           1   2.4734258798210874E-002
 Born           2   4.6647815087710308E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7508953179387490     
 Born           1   2.4734258798209792E-002
 Born           2   4.6647815088062450E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8769369411211816     
 Born           1   2.4734258798208536E-002
 Born           2   4.6647815104719217E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8771700133878899     
 Born           1   2.5516194606885402E-002
 Born           2   4.9770737139717653E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.6568570553633317     
 Born           1   2.0387317505910187E-002
 Born           2   2.9939731430755158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5173101124236359     
 Born           1   2.5555488874924703E-002
 Born           2   4.9949094058762114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8620995488038443     
 Born           1   2.4770776551423752E-002
 Born           2   4.6811260470590798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8618368008166661     
 Born           1   2.4770776551455639E-002
 Born           2   4.6811260475704810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7207110576857563     
 Born           1   2.4770776551471869E-002
 Born           2   4.6811260475461725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8620702924851580     
 Born           1   2.5555488874931368E-002
 Born           2   4.9949094045357818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7239071092293328     
 Born           1   2.4770776551461163E-002
 Born           2   4.6811260472506631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7236443612393666     
 Born           1   2.4770776551464473E-002
 Born           2   4.6811260483984036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7239070931599167     
 Born           1   2.5555488874930584E-002
 Born           2   4.9949094047526235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8620995488040113     
 Born           1   2.4770776551470336E-002
 Born           2   4.6811260480755126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7207110576861213     
 Born           1   2.4770776551437612E-002
 Born           2   4.6811260479174528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8618368008170436     
 Born           1   2.4770776551434739E-002
 Born           2   4.6811260476269124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8620702924852077     
 Born           1   2.5555488874915350E-002
 Born           2   4.9949094068503501E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.1230672911620     
 Born           1   2.0387317505910187E-002
 Born           2   2.9939731430755158E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9097424951480448     
 Born           1   2.5555488874924703E-002
 Born           2   4.9949094058762114E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8620995488038443     
 Born           1   2.4770776551423752E-002
 Born           2   4.6811260470590798E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8618368008166661     
 Born           1   2.4770776551455639E-002
 Born           2   4.6811260475704810E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7207110576857563     
 Born           1   2.4770776551471869E-002
 Born           2   4.6811260475461725E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8620702924851580     
 Born           1   2.5555488874931368E-002
 Born           2   4.9949094045357818E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7239071092293328     
 Born           1   2.4770776551461163E-002
 Born           2   4.6811260472506631E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7236443612393666     
 Born           1   2.4770776551464473E-002
 Born           2   4.6811260483984036E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7239070931599167     
 Born           1   2.5555488874930584E-002
 Born           2   4.9949094047526235E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8620995488040113     
 Born           1   2.4770776551470336E-002
 Born           2   4.6811260480755126E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7207110576861213     
 Born           1   2.4770776551437612E-002
 Born           2   4.6811260479174528E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8618368008170436     
 Born           1   2.4770776551434739E-002
 Born           2   4.6811260476269124E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8620702924852077     
 Born           1   2.5555488874915350E-002
 Born           2   4.9949094068503501E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.4099039838844583     
 Born           1   2.0424819219960786E-002
 Born           2   3.0071824701571815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5611303102339962     
 Born           1   2.5615466860282533E-002
 Born           2   5.0213976764936418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8406913315374984     
 Born           1   2.4826630390455216E-002
 Born           2   4.7054106971987577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8404290116367474     
 Born           1   2.4826630390464708E-002
 Born           2   4.7054106957547623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6779181877800653     
 Born           1   2.4826630390451347E-002
 Born           2   4.7054106986708162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8406630880577994     
 Born           1   2.5615466860301087E-002
 Born           2   5.0213976743434670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6810921153518636     
 Born           1   2.4826630390433653E-002
 Born           2   4.7054106995913073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6808297954482923     
 Born           1   2.4826630390434892E-002
 Born           2   4.7054106988072698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6810920995540322     
 Born           1   2.5615466860311343E-002
 Born           2   5.0213976727747938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8406913315376610     
 Born           1   2.4826630390465638E-002
 Born           2   4.7054106972835592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6779181877804357     
 Born           1   2.4826630390443943E-002
 Born           2   4.7054106969506068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8404290116371183     
 Born           1   2.4826630390445831E-002
 Born           2   4.7054106981668228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8406630880578501     
 Born           1   2.5615466860293708E-002
 Born           2   5.0213976750991444E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.1889989932415     
 Born           1   2.0424819219960786E-002
 Born           2   3.0071824701571815E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9520042909881363     
 Born           1   2.5615466860282533E-002
 Born           2   5.0213976764936418E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8406913315374984     
 Born           1   2.4826630390455216E-002
 Born           2   4.7054106971987577E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8404290116367474     
 Born           1   2.4826630390464708E-002
 Born           2   4.7054106957547623E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6779181877800653     
 Born           1   2.4826630390451347E-002
 Born           2   4.7054106986708162E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8406630880577994     
 Born           1   2.5615466860301087E-002
 Born           2   5.0213976743434670E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6810921153518636     
 Born           1   2.4826630390433653E-002
 Born           2   4.7054106995913073E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6808297954482923     
 Born           1   2.4826630390434892E-002
 Born           2   4.7054106988072698E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6810920995540322     
 Born           1   2.5615466860311343E-002
 Born           2   5.0213976727747938E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8406913315376610     
 Born           1   2.4826630390465638E-002
 Born           2   4.7054106972835592E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6779181877804357     
 Born           1   2.4826630390443943E-002
 Born           2   4.7054106969506068E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8404290116371183     
 Born           1   2.4826630390445831E-002
 Born           2   4.7054106981668228E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8406630880578501     
 Born           1   2.5615466860293708E-002
 Born           2   5.0213976750991444E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.1037220526720635     
 Born           1   2.0478359743885677E-002
 Born           2   3.0252085802530480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6203406019948137     
 Born           1   2.5699661702387369E-002
 Born           2   5.0573437782821548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8133987078156077     
 Born           1   2.4905227397597669E-002
 Born           2   4.7383852544123131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8131369442562888     
 Born           1   2.4905227397606089E-002
 Born           2   4.7383852538904757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6233629965716156     
 Born           1   2.4905227397604830E-002
 Born           2   4.7383852532136070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8133717496802149     
 Born           1   2.5699661702389919E-002
 Born           2   5.0573437778022761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6265087092510724     
 Born           1   2.4905227397603813E-002
 Born           2   4.7383852531087375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6262469456889095     
 Born           1   2.4905227397602946E-002
 Born           2   4.7383852535631605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6265086937978088     
 Born           1   2.5699661702399464E-002
 Born           2   5.0573437780817421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8133987078157721     
 Born           1   2.4905227397606217E-002
 Born           2   4.7383852544916828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6233629965719789     
 Born           1   2.4905227397589050E-002
 Born           2   4.7383852537544931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8131369442566609     
 Born           1   2.4905227397593176E-002
 Born           2   4.7383852569606063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8133717496802695     
 Born           1   2.5699661702386391E-002
 Born           2   5.0573437763799709E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.4112838456283     
 Born           1   2.0478359743885677E-002
 Born           2   3.0252085802530480E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0091773135754538     
 Born           1   2.5699661702387369E-002
 Born           2   5.0573437782821548E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8133987078156077     
 Born           1   2.4905227397597669E-002
 Born           2   4.7383852544123131E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8131369442562888     
 Born           1   2.4905227397606089E-002
 Born           2   4.7383852538904757E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6233629965716156     
 Born           1   2.4905227397604830E-002
 Born           2   4.7383852532136070E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8133717496802149     
 Born           1   2.5699661702389919E-002
 Born           2   5.0573437778022761E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6265087092510724     
 Born           1   2.4905227397603813E-002
 Born           2   4.7383852531087375E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6262469456889095     
 Born           1   2.4905227397602946E-002
 Born           2   4.7383852535631605E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6265086937978088     
 Born           1   2.5699661702399464E-002
 Born           2   5.0573437780817421E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8133987078157721     
 Born           1   2.4905227397606217E-002
 Born           2   4.7383852544916828E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6233629965719789     
 Born           1   2.4905227397589050E-002
 Born           2   4.7383852537544931E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8131369442566609     
 Born           1   2.4905227397593176E-002
 Born           2   4.7383852569606063E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8133717496802695     
 Born           1   2.5699661702386391E-002
 Born           2   5.0573437763799709E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.581660233692540     
 Born           1   2.0551553848449970E-002
 Born           2   3.0486649655387119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6965074938028444     
 Born           1   2.5812716827387252E-002
 Born           2   5.1038183315828956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7807518849973469     
 Born           1   2.5011043467003165E-002
 Born           2   4.7810462096775047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7804908021964576     
 Born           1   2.5011043466977901E-002
 Born           2   4.7810462111253571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5581053242270624     
 Born           1   2.5011043466984260E-002
 Born           2   4.7810462112740019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7807264558129061     
 Born           1   2.5812716827381333E-002
 Born           2   5.1038183319719459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5612172729164318     
 Born           1   2.5011043466979816E-002
 Born           2   4.7810462109611330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5609561901126261     
 Born           1   2.5011043466979965E-002
 Born           2   4.7810462102404015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5612172578728565     
 Born           1   2.5812716827383460E-002
 Born           2   5.1038183314175459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7807518849975090     
 Born           1   2.5011043466972284E-002
 Born           2   4.7810462109512776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5581053242274159     
 Born           1   2.5011043467003894E-002
 Born           2   4.7810462095460357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7804908021968191     
 Born           1   2.5011043467006392E-002
 Born           2   4.7810462091237566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7807264558129541     
 Born           1   2.5812716827365943E-002
 Born           2   5.1038183320412082E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1063.0105669361249     
 Born           1   2.0551553848449970E-002
 Born           2   3.0486649655387119E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0828209366633388     
 Born           1   2.5812716827387252E-002
 Born           2   5.1038183315828956E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7807518849973469     
 Born           1   2.5011043467003165E-002
 Born           2   4.7810462096775047E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7804908021964576     
 Born           1   2.5011043466977901E-002
 Born           2   4.7810462111253571E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5581053242270624     
 Born           1   2.5011043466984260E-002
 Born           2   4.7810462112740019E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7807264558129061     
 Born           1   2.5812716827381333E-002
 Born           2   5.1038183319719459E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5612172729164318     
 Born           1   2.5011043466979816E-002
 Born           2   4.7810462109611330E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5609561901126261     
 Born           1   2.5011043466979965E-002
 Born           2   4.7810462102404015E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5612172578728565     
 Born           1   2.5812716827383460E-002
 Born           2   5.1038183314175459E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7807518849975090     
 Born           1   2.5011043466972284E-002
 Born           2   4.7810462109512776E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5581053242274159     
 Born           1   2.5011043467003894E-002
 Born           2   4.7810462095460357E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7804908021968191     
 Born           1   2.5011043467006392E-002
 Born           2   4.7810462091237566E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7807264558129541     
 Born           1   2.5812716827365943E-002
 Born           2   5.1038183320412082E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.783704491073024     
 Born           1   2.0648877514669945E-002
 Born           2   3.0783219353763770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7915977004735639     
 Born           1   2.5960399643703780E-002
 Born           2   5.1621708333763083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7433677752660235     
 Born           1   2.5149634938993012E-002
 Born           2   4.8346490051596498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7431074920327352     
 Born           1   2.5149634938994882E-002
 Born           2   4.8346490054795471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4833783248643693     
 Born           1   2.5149634939002141E-002
 Born           2   4.8346490033572484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7433440855705653     
 Born           1   2.5960399643713303E-002
 Born           2   5.1621708329989131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4864515920470946     
 Born           1   2.5149634939003206E-002
 Born           2   4.8346490039406366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4861913088108007     
 Born           1   2.5149634938994529E-002
 Born           2   4.8346490034345493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4864515774693690     
 Born           1   2.5960399643724902E-002
 Born           2   5.1621708308946861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7433677752661789     
 Born           1   2.5149634938997467E-002
 Born           2   4.8346490047833659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4833783248647237     
 Born           1   2.5149634938978642E-002
 Born           2   4.8346490046051658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7431074920330913     
 Born           1   2.5149634938992783E-002
 Born           2   4.8346490027337224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7433440855706173     
 Born           1   2.5960399643712728E-002
 Born           2   5.1621708340208157E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.2466204781335     
 Born           1   2.0648877514669945E-002
 Born           2   3.0783219353763770E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1748828091451466     
 Born           1   2.5960399643703780E-002
 Born           2   5.1621708333763083E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7433677752660235     
 Born           1   2.5149634938993012E-002
 Born           2   4.8346490051596498E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7431074920327352     
 Born           1   2.5149634938994882E-002
 Born           2   4.8346490054795471E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4833783248643693     
 Born           1   2.5149634939002141E-002
 Born           2   4.8346490033572484E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7433440855705653     
 Born           1   2.5960399643713303E-002
 Born           2   5.1621708329989131E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4864515920470946     
 Born           1   2.5149634939003206E-002
 Born           2   4.8346490039406366E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4861913088108007     
 Born           1   2.5149634938994529E-002
 Born           2   4.8346490034345493E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4864515774693690     
 Born           1   2.5960399643724902E-002
 Born           2   5.1621708308946861E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7433677752661789     
 Born           1   2.5149634938997467E-002
 Born           2   4.8346490047833659E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4833783248647237     
 Born           1   2.5149634938978642E-002
 Born           2   4.8346490046051658E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7431074920330913     
 Born           1   2.5149634938992783E-002
 Born           2   4.8346490027337224E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7433440855706173     
 Born           1   2.5960399643712728E-002
 Born           2   5.1621708340208157E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.682455514571693     
 Born           1   2.0775661501165374E-002
 Born           2   3.1151125037857591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9079659921618513     
 Born           1   2.6149605898282021E-002
 Born           2   5.2340435756899690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7019237725150069     
 Born           1   2.5327640849074663E-002
 Born           2   4.9007205834522190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7016644003632768     
 Born           1   2.5327640849058065E-002
 Born           2   4.9007205862878753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4005360485649225     
 Born           1   2.5327640849071943E-002
 Born           2   4.9007205855266522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7019019970172824     
 Born           1   2.6149605898262006E-002
 Born           2   5.2340435770432031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4035664113150075     
 Born           1   2.5327640849077626E-002
 Born           2   4.9007205844567757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4033070391601328     
 Born           1   2.5327640849068474E-002
 Born           2   4.9007205849161630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4035663972495813     
 Born           1   2.6149605898271529E-002
 Born           2   5.2340435765554016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7019237725151650     
 Born           1   2.5327640849070809E-002
 Born           2   4.9007205857022570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4005360485652680     
 Born           1   2.5327640849069424E-002
 Born           2   4.9007205841943473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7016644003636268     
 Born           1   2.5327640849068325E-002
 Born           2   4.9007205845945961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7019019970173299     
 Born           1   2.6149605898284599E-002
 Born           2   5.2340435744787912E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.4105675524122     
 Born           1   2.0775661501165374E-002
 Born           2   3.1151125037857591E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2876780330391737     
 Born           1   2.6149605898282021E-002
 Born           2   5.2340435756899690E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7019237725150069     
 Born           1   2.5327640849074663E-002
 Born           2   4.9007205834522190E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7016644003632768     
 Born           1   2.5327640849058065E-002
 Born           2   4.9007205862878753E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4005360485649225     
 Born           1   2.5327640849071943E-002
 Born           2   4.9007205855266522E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7019019970172824     
 Born           1   2.6149605898262006E-002
 Born           2   5.2340435770432031E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4035664113150075     
 Born           1   2.5327640849077626E-002
 Born           2   4.9007205844567757E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4033070391601328     
 Born           1   2.5327640849068474E-002
 Born           2   4.9007205849161630E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4035663972495813     
 Born           1   2.6149605898271529E-002
 Born           2   5.2340435765554016E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7019237725151650     
 Born           1   2.5327640849070809E-002
 Born           2   4.9007205857022570E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4005360485652680     
 Born           1   2.5327640849069424E-002
 Born           2   4.9007205841943473E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7016644003636268     
 Born           1   2.5327640849068325E-002
 Born           2   4.9007205845945961E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7019019970173299     
 Born           1   2.6149605898284599E-002
 Born           2   5.2340435744787912E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.276097657013402     
 Born           1   2.0938062636544897E-002
 Born           2   3.1601359674385616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0482902687494615     
 Born           1   2.6388339624418233E-002
 Born           2   5.3213827692021380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6774096364291085     
 Born           1   2.5552761230738449E-002
 Born           2   4.9810692378678133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6568646897923953     
 Born           1   2.5552761230725685E-002
 Born           2   4.9810692338254515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3590268562085202     
 Born           1   2.5552761230768360E-002
 Born           2   4.9810692339357169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6816172312142910     
 Born           1   2.6388339624408702E-002
 Born           2   5.3213827691625342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3139680269977481     
 Born           1   2.5552761230758576E-002
 Born           2   4.9810692358315508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3590268562063539     
 Born           1   2.5552761230751848E-002
 Born           2   4.9810692353117619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3139680134810510     
 Born           1   2.6388339624394734E-002
 Born           2   5.3213827701984351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6774096364294935     
 Born           1   2.5552761230742221E-002
 Born           2   4.9810692324646938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3590268562088887     
 Born           1   2.5552761230739705E-002
 Born           2   4.9810692378516526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6568646897927368     
 Born           1   2.5552761230724363E-002
 Born           2   4.9810692366161798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6816172312143820     
 Born           1   2.6388339624384725E-002
 Born           2   5.3213827698054227E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.8156481360136     
 Born           1   2.0938062636544897E-002
 Born           2   3.1601359674385616E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4238113482681047     
 Born           1   2.6388339624418233E-002
 Born           2   5.3213827692021380E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6774096364291085     
 Born           1   2.5552761230738449E-002
 Born           2   4.9810692378678133E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6568646897923953     
 Born           1   2.5552761230725685E-002
 Born           2   4.9810692338254515E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3590268562085202     
 Born           1   2.5552761230768360E-002
 Born           2   4.9810692339357169E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6816172312142910     
 Born           1   2.6388339624408702E-002
 Born           2   5.3213827691625342E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3139680269977481     
 Born           1   2.5552761230758576E-002
 Born           2   4.9810692358315508E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3590268562063539     
 Born           1   2.5552761230751848E-002
 Born           2   4.9810692353117619E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3139680134810510     
 Born           1   2.6388339624394734E-002
 Born           2   5.3213827701984351E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6774096364294935     
 Born           1   2.5552761230742221E-002
 Born           2   4.9810692324646938E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3590268562088887     
 Born           1   2.5552761230739705E-002
 Born           2   4.9810692378516526E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6568646897927368     
 Born           1   2.5552761230724363E-002
 Born           2   4.9810692366161798E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6816172312143820     
 Born           1   2.6388339624384725E-002
 Born           2   5.3213827698054227E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.591231951410361     
 Born           1   2.1142989344457002E-002
 Born           2   3.2146552665676529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2153953386217626     
 Born           1   2.6685640208315774E-002
 Born           2   5.4264403712658519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6908091049294462     
 Born           1   2.5833684013592640E-002
 Born           2   5.0777856636408590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6093901037620419     
 Born           1   2.5833684013599000E-002
 Born           2   5.0777856623479391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3858964475579656     
 Born           1   2.5833684013588088E-002
 Born           2   5.0777856646976084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6950873554665278     
 Born           1   2.6685640208320857E-002
 Born           2   5.4264403712875122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2190198960381684     
 Born           1   2.5833684013578519E-002
 Born           2   5.0777856642135501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3858964475557842     
 Born           1   2.5833684013587589E-002
 Born           2   5.0777856641063544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2190198830967800     
 Born           1   2.6685640208333892E-002
 Born           2   5.4264403713038844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6908091049298348     
 Born           1   2.5833684013611226E-002
 Born           2   5.0777856625415078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3858964475583369     
 Born           1   2.5833684013579550E-002
 Born           2   5.0777856641855811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6093901037623715     
 Born           1   2.5833684013575175E-002
 Born           2   5.0777856628799503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6950873554666224     
 Born           1   2.6685640208315757E-002
 Born           2   5.4264403705086485E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.7860963408878     
 Born           1   2.1142989344457002E-002
 Born           2   3.2146552665676529E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5859818952222273     
 Born           1   2.6685640208315774E-002
 Born           2   5.4264403712658519E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6908091049294462     
 Born           1   2.5833684013592640E-002
 Born           2   5.0777856636408590E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6093901037620419     
 Born           1   2.5833684013599000E-002
 Born           2   5.0777856623479391E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3858964475579656     
 Born           1   2.5833684013588088E-002
 Born           2   5.0777856646976084E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6950873554665278     
 Born           1   2.6685640208320857E-002
 Born           2   5.4264403712875122E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2190198960381684     
 Born           1   2.5833684013578519E-002
 Born           2   5.0777856642135501E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3858964475557842     
 Born           1   2.5833684013587589E-002
 Born           2   5.0777856641063544E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2190198830967800     
 Born           1   2.6685640208333892E-002
 Born           2   5.4264403713038844E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6908091049298348     
 Born           1   2.5833684013611226E-002
 Born           2   5.0777856625415078E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3858964475583369     
 Born           1   2.5833684013579550E-002
 Born           2   5.0777856641855811E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6093901037623715     
 Born           1   2.5833684013575175E-002
 Born           2   5.0777856628799503E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6950873554666224     
 Born           1   2.6685640208315757E-002
 Born           2   5.4264403705086485E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.689363854934555     
 Born           1   2.1397939967634862E-002
 Born           2   3.2800809909877511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4118583431003628     
 Born           1   2.7051406090472838E-002
 Born           2   5.5517548738403502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7089120295402820     
 Born           1   2.6179911882501947E-002
 Born           2   5.1932243732963110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5598347659128198     
 Born           1   2.6179911882472120E-002
 Born           2   5.1932243746958852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4221870996053365     
 Born           1   2.6179911882497388E-002
 Born           2   5.1932243765009416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7132750846559612     
 Born           1   2.7051406090480755E-002
 Born           2   5.5517548739507593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1199102320249521     
 Born           1   2.6179911882494741E-002
 Born           2   5.1932243766546977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4221870996031267     
 Born           1   2.6179911882492329E-002
 Born           2   5.1932243766201367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1199102196762452     
 Born           1   2.7051406090488683E-002
 Born           2   5.5517548725217036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7089120295406719     
 Born           1   2.6179911882495598E-002
 Born           2   5.1932243765408422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4221870996057087     
 Born           1   2.6179911882492749E-002
 Born           2   5.1932243737982485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5598347659131404     
 Born           1   2.6179911882490050E-002
 Born           2   5.1932243741757751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7132750846560523     
 Born           1   2.7051406090494348E-002
 Born           2   5.5517548718949371E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.64321594768580     
 Born           1   2.1397939967634862E-002
 Born           2   3.2800809909877511E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7765611103134260     
 Born           1   2.7051406090472838E-002
 Born           2   5.5517548738403502E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7089120295402820     
 Born           1   2.6179911882501947E-002
 Born           2   5.1932243732963110E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5598347659128198     
 Born           1   2.6179911882472120E-002
 Born           2   5.1932243746958852E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4221870996053365     
 Born           1   2.6179911882497388E-002
 Born           2   5.1932243765009416E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7132750846559612     
 Born           1   2.7051406090480755E-002
 Born           2   5.5517548739507593E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1199102320249521     
 Born           1   2.6179911882494741E-002
 Born           2   5.1932243766546977E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4221870996031267     
 Born           1   2.6179911882492329E-002
 Born           2   5.1932243766201367E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1199102196762452     
 Born           1   2.7051406090488683E-002
 Born           2   5.5517548725217036E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7089120295406719     
 Born           1   2.6179911882495598E-002
 Born           2   5.1932243765408422E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4221870996057087     
 Born           1   2.6179911882492749E-002
 Born           2   5.1932243737982485E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5598347659131404     
 Born           1   2.6179911882490050E-002
 Born           2   5.1932243741757751E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7132750846560523     
 Born           1   2.7051406090494348E-002
 Born           2   5.5517548718949371E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.674387811859685     
 Born           1   2.1710683422283779E-002
 Born           2   3.3579295938817714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6392116817814228     
 Born           1   2.7496028884919262E-002
 Born           2   5.7000904247849351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7325771406407329     
 Born           1   2.6601406117932387E-002
 Born           2   5.3299461734787834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5086107216506290     
 Born           1   2.6601406117898335E-002
 Born           2   5.3299461730810906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4696182245609002     
 Born           1   2.6601406117904243E-002
 Born           2   5.3299461733637089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7370411007041011     
 Born           1   2.7496028884923376E-002
 Born           2   5.7000904232497645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0174630822489803     
 Born           1   2.6601406117901703E-002
 Born           2   5.3299461738650196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4696182245586638     
 Born           1   2.6601406117894667E-002
 Born           2   5.3299461740201120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0174630705024024     
 Born           1   2.7496028884926197E-002
 Born           2   5.7000904228370616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7325771406411326     
 Born           1   2.6601406117906227E-002
 Born           2   5.3299461727610599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4696182245612794     
 Born           1   2.6601406117917392E-002
 Born           2   5.3299461743466771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5086107216509372     
 Born           1   2.6601406117922669E-002
 Born           2   5.3299461736241783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7370411007041953     
 Born           1   2.7496028884926527E-002
 Born           2   5.7000904230297744E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.68701234203968     
 Born           1   2.1710683422283779E-002
 Born           2   3.3579295938817714E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9967575526957004     
 Born           1   2.7496028884919262E-002
 Born           2   5.7000904247849351E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7325771406407329     
 Born           1   2.6601406117932387E-002
 Born           2   5.3299461734787834E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5086107216506290     
 Born           1   2.6601406117898335E-002
 Born           2   5.3299461730810906E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4696182245609002     
 Born           1   2.6601406117904243E-002
 Born           2   5.3299461733637089E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7370411007041011     
 Born           1   2.7496028884923376E-002
 Born           2   5.7000904232497645E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0174630822489803     
 Born           1   2.6601406117901703E-002
 Born           2   5.3299461738650196E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4696182245586638     
 Born           1   2.6601406117894667E-002
 Born           2   5.3299461740201120E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0174630705024024     
 Born           1   2.7496028884926197E-002
 Born           2   5.7000904228370616E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7325771406411326     
 Born           1   2.6601406117906227E-002
 Born           2   5.3299461727610599E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4696182245612794     
 Born           1   2.6601406117917392E-002
 Born           2   5.3299461743466771E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5086107216509372     
 Born           1   2.6601406117922669E-002
 Born           2   5.3299461736241783E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7370411007041953     
 Born           1   2.7496028884926527E-002
 Born           2   5.7000904230297744E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.695170330836078     
 Born           1   2.2088666800442455E-002
 Born           2   3.4497350179626607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8964615743206243     
 Born           1   2.8029696129248056E-002
 Born           2   5.8742994771307795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7626032663237137     
 Born           1   2.7107911087825589E-002
 Born           2   5.4905894129682529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4558156709670156     
 Born           1   2.7107911087840282E-002
 Born           2   5.4905894138173736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5297894462048278     
 Born           1   2.7107911087861335E-002
 Born           2   5.4905894120093703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7671861994146054     
 Born           1   2.8029696129244337E-002
 Born           2   5.8742994769378451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9118737825241592     
 Born           1   2.7107911087832962E-002
 Born           2   5.4905894131077226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5297894462025550     
 Born           1   2.7107911087846472E-002
 Born           2   5.4905894119220195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9118737713830329     
 Born           1   2.8029696129234435E-002
 Born           2   5.8742994777803549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7626032663241160     
 Born           1   2.7107911087858490E-002
 Born           2   5.4905894138389865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5297894462052124     
 Born           1   2.7107911087816489E-002
 Born           2   5.4905894145299953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4558156709673118     
 Born           1   2.7107911087841774E-002
 Born           2   5.4905894134228182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7671861994147031     
 Born           1   2.8029696129220634E-002
 Born           2   5.8742994786494080E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.17081933738450     
 Born           1   2.2088666800442455E-002
 Born           2   3.4497350179626607E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2450879360329665     
 Born           1   2.8029696129248056E-002
 Born           2   5.8742994771307795E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7626032663237137     
 Born           1   2.7107911087825589E-002
 Born           2   5.4905894129682529E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4558156709670156     
 Born           1   2.7107911087840282E-002
 Born           2   5.4905894138173736E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5297894462048278     
 Born           1   2.7107911087861335E-002
 Born           2   5.4905894120093703E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7671861994146054     
 Born           1   2.8029696129244337E-002
 Born           2   5.8742994769378451E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9118737825241592     
 Born           1   2.7107911087832962E-002
 Born           2   5.4905894131077226E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5297894462025550     
 Born           1   2.7107911087846472E-002
 Born           2   5.4905894119220195E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9118737713830329     
 Born           1   2.8029696129234435E-002
 Born           2   5.8742994777803549E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7626032663241160     
 Born           1   2.7107911087858490E-002
 Born           2   5.4905894138389865E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5297894462052124     
 Born           1   2.7107911087816489E-002
 Born           2   5.4905894145299953E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4558156709673118     
 Born           1   2.7107911087841774E-002
 Born           2   5.4905894134228182E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7671861994147031     
 Born           1   2.8029696129220634E-002
 Born           2   5.8742994786494080E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.929767414257764     
 Born           1   2.2537970283698874E-002
 Born           2   3.5568804949807285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1775965993516353     
 Born           1   2.8661140590172138E-002
 Born           2   6.0770529970958919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7996101909998670     
 Born           1   2.7707746109292337E-002
 Born           2   5.6776180394274069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4299253594492169     
 Born           1   2.7707746109294027E-002
 Born           2   5.6776180402448927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6039421033791363     
 Born           1   2.7707746109299717E-002
 Born           2   5.6776180384131155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8043319353670952     
 Born           1   2.8661140590171445E-002
 Born           2   6.0770529973430940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8563238800978406     
 Born           1   2.7707746109291456E-002
 Born           2   5.6776180376054418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6039421033768102     
 Born           1   2.7707746109293781E-002
 Born           2   5.6776180377679684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8563906484013701     
 Born           1   2.8661140590178300E-002
 Born           2   6.0770529976166681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7996101910002857     
 Born           1   2.7707746109316429E-002
 Born           2   5.6776180392587071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6039421033795263     
 Born           1   2.7707746109283903E-002
 Born           2   5.6776180398458311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4299253594490140     
 Born           1   2.7707746109302992E-002
 Born           2   5.6776180404336516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8043319353671876     
 Born           1   2.8661140590158563E-002
 Born           2   6.0770529959973837E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.26546567125433     
 Born           1   2.2537970283698874E-002
 Born           2   3.5568804949807285E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5148406215984842     
 Born           1   2.8661140590172138E-002
 Born           2   6.0770529970958919E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7996101909998670     
 Born           1   2.7707746109292337E-002
 Born           2   5.6776180394274069E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4299253594492169     
 Born           1   2.7707746109294027E-002
 Born           2   5.6776180402448927E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6039421033791363     
 Born           1   2.7707746109299717E-002
 Born           2   5.6776180384131155E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8043319353670952     
 Born           1   2.8661140590171445E-002
 Born           2   6.0770529973430940E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8563238800978406     
 Born           1   2.7707746109291456E-002
 Born           2   5.6776180376054418E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6039421033768102     
 Born           1   2.7707746109293781E-002
 Born           2   5.6776180377679684E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8563906484013701     
 Born           1   2.8661140590178300E-002
 Born           2   6.0770529976166681E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7996101910002857     
 Born           1   2.7707746109316429E-002
 Born           2   5.6776180392587071E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6039421033795263     
 Born           1   2.7707746109283903E-002
 Born           2   5.6776180398458311E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4299253594490140     
 Born           1   2.7707746109302992E-002
 Born           2   5.6776180404336516E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8043319353671876     
 Born           1   2.8661140590158563E-002
 Born           2   6.0770529959973837E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.531430906774428     
 Born           1   2.3061551287580129E-002
 Born           2   3.6803010557195370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4680273867112534     
 Born           1   2.9395513725526980E-002
 Born           2   6.3103538599273859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8438449277102800     
 Born           1   2.8405755509166554E-002
 Born           2   5.8928682374203809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4683963087912710     
 Born           1   2.8405755509154217E-002
 Born           2   5.8928682372095456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6925714200822757     
 Born           1   2.8405755509170797E-002
 Born           2   5.8928682374990764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8487265197040754     
 Born           1   2.9395513725534044E-002
 Born           2   6.3103538602684691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9331547512444711     
 Born           1   2.8405755509166509E-002
 Born           2   5.8928682370470799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6925714200799034     
 Born           1   2.8405755509166318E-002
 Born           2   5.8928682373281302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9332240424284732     
 Born           1   2.9395513725535928E-002
 Born           2   6.3103538582315243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8438449277106996     
 Born           1   2.8405755509163626E-002
 Born           2   5.8928682376113177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6925714200826727     
 Born           1   2.8405755509168386E-002
 Born           2   5.8928682383685516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4683963087910588     
 Born           1   2.8405755509154251E-002
 Born           2   5.8928682378743174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8487265197041651     
 Born           1   2.9395513725531106E-002
 Born           2   6.3103538594047788E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   944.00884601788857     
 Born           1   2.3061551287580129E-002
 Born           2   3.6803010557195370E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7905106313199051     
 Born           1   2.9395513725526980E-002
 Born           2   6.3103538599273859E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8438449277102800     
 Born           1   2.8405755509166554E-002
 Born           2   5.8928682374203809E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4683963087912710     
 Born           1   2.8405755509154217E-002
 Born           2   5.8928682372095456E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6925714200822757     
 Born           1   2.8405755509170797E-002
 Born           2   5.8928682374990764E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8487265197040754     
 Born           1   2.9395513725534044E-002
 Born           2   6.3103538602684691E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9331547512444711     
 Born           1   2.8405755509166509E-002
 Born           2   5.8928682370470799E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6925714200799034     
 Born           1   2.8405755509166318E-002
 Born           2   5.8928682373281302E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9332240424284732     
 Born           1   2.9395513725535928E-002
 Born           2   6.3103538582315243E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8438449277106996     
 Born           1   2.8405755509163626E-002
 Born           2   5.8928682376113177E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6925714200826727     
 Born           1   2.8405755509168386E-002
 Born           2   5.8928682383685516E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4683963087910588     
 Born           1   2.8405755509154251E-002
 Born           2   5.8928682378743174E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8487265197041651     
 Born           1   2.9395513725531106E-002
 Born           2   6.3103538594047788E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   27.013873806680184     
 Born           1   2.3656459795850560E-002
 Born           2   3.8199921826787719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7410183706678080     
 Born           1   3.0230976739414731E-002
 Born           2   6.5747209939692644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8948823791368379     
 Born           1   2.9200027968216583E-002
 Born           2   6.1367895631873865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5127803813781964     
 Born           1   2.9200027968190077E-002
 Born           2   6.1367895641557132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7948272127384612     
 Born           1   2.9200027968196152E-002
 Born           2   6.1367895656865769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8999448663916452     
 Born           1   3.0230976739418037E-002
 Born           2   6.5747209927121387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0217972384939564     
 Born           1   2.9200027968201765E-002
 Born           2   6.1367895636317820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7948272127360347     
 Born           1   2.9200027968196866E-002
 Born           2   6.1367895644956770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0218693795817773     
 Born           1   3.0230976739429750E-002
 Born           2   6.5747209926690336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8948823791372740     
 Born           1   2.9200027968199829E-002
 Born           2   6.1367895643610692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7948272127388645     
 Born           1   2.9200027968198171E-002
 Born           2   6.1367895633471627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5127803813779717     
 Born           1   2.9200027968203705E-002
 Born           2   6.1367895641124454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8999448663917371     
 Born           1   3.0230976739424664E-002
 Born           2   6.5747209931936722E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.23678182898175     
 Born           1   2.3656459795850560E-002
 Born           2   3.8199921826787719E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0443478465719895     
 Born           1   3.0230976739414731E-002
 Born           2   6.5747209939692644E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8948823791368379     
 Born           1   2.9200027968216583E-002
 Born           2   6.1367895631873865E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5127803813781964     
 Born           1   2.9200027968190077E-002
 Born           2   6.1367895641557132E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7948272127384612     
 Born           1   2.9200027968196152E-002
 Born           2   6.1367895656865769E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8999448663916452     
 Born           1   3.0230976739418037E-002
 Born           2   6.5747209927121387E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0217972384939564     
 Born           1   2.9200027968201765E-002
 Born           2   6.1367895636317820E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7948272127360347     
 Born           1   2.9200027968196866E-002
 Born           2   6.1367895644956770E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0218693795817773     
 Born           1   3.0230976739429750E-002
 Born           2   6.5747209926690336E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8948823791372740     
 Born           1   2.9200027968199829E-002
 Born           2   6.1367895643610692E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7948272127388645     
 Born           1   2.9200027968198171E-002
 Born           2   6.1367895633471627E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5127803813779717     
 Born           1   2.9200027968203705E-002
 Born           2   6.1367895641124454E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8999448663917371     
 Born           1   3.0230976739424664E-002
 Born           2   6.5747209931936722E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.536938279667581     
 Born           1   2.4309764904397839E-002
 Born           2   3.9742624643716810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9575080579197506     
 Born           1   3.1153648688444148E-002
 Born           2   6.8679290493960576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9511976535803641     
 Born           1   3.0077042570019995E-002
 Born           2   6.4072744460188231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5617544685020044     
 Born           1   3.0077042569987091E-002
 Born           2   6.4072744483070128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9076575904071342     
 Born           1   3.0077042569991896E-002
 Born           2   6.4072744477145071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9564599764446648     
 Born           1   3.1153648688442920E-002
 Born           2   6.8679290493373765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1196067979056421     
 Born           1   3.0077042569983257E-002
 Born           2   6.4072744472813359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9076575904046402     
 Born           1   3.0077042569985793E-002
 Born           2   6.4072744466641511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1196820874556250     
 Born           1   3.1153648688443690E-002
 Born           2   6.8679290508368525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9511976535808073     
 Born           1   3.0077042570021074E-002
 Born           2   6.4072744471551266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9076575904075534     
 Born           1   3.0077042569998290E-002
 Born           2   6.4072744465295148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5617544685017664     
 Born           1   3.0077042569996482E-002
 Born           2   6.4072744468354835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9564599764447599     
 Born           1   3.1153648688453495E-002
 Born           2   6.8679290513758135E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.49522733260369     
 Born           1   2.4309764904397839E-002
 Born           2   3.9742624643716810E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2365177234071316     
 Born           1   3.1153648688444148E-002
 Born           2   6.8679290493960576E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9511976535803641     
 Born           1   3.0077042570019995E-002
 Born           2   6.4072744460188231E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5617544685020044     
 Born           1   3.0077042569987091E-002
 Born           2   6.4072744483070128E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9076575904071342     
 Born           1   3.0077042569991896E-002
 Born           2   6.4072744477145071E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9564599764446648     
 Born           1   3.1153648688442920E-002
 Born           2   6.8679290493373765E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1196067979056421     
 Born           1   3.0077042569983257E-002
 Born           2   6.4072744472813359E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9076575904046402     
 Born           1   3.0077042569985793E-002
 Born           2   6.4072744466641511E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1196820874556250     
 Born           1   3.1153648688443690E-002
 Born           2   6.8679290508368525E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9511976535808073     
 Born           1   3.0077042570021074E-002
 Born           2   6.4072744471551266E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9076575904075534     
 Born           1   3.0077042569998290E-002
 Born           2   6.4072744465295148E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5617544685017664     
 Born           1   3.0077042569996482E-002
 Born           2   6.4072744468354835E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9564599764447599     
 Born           1   3.1153648688453495E-002
 Born           2   6.8679290513758135E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.956079542626625     
 Born           1   2.4993331575034299E-002
 Born           2   4.1387277538660248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6042082019801702     
 Born           1   3.2130988266049293E-002
 Born           2   7.1832745564012030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0096315326002832     
 Born           1   3.1005322342180282E-002
 Born           2   6.6980505224808264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6125763852051467     
 Born           1   3.1005322342166637E-002
 Born           2   6.6980505210854406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0247386355028292     
 Born           1   3.1005322342178784E-002
 Born           2   6.6980505210489734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0151071509851399     
 Born           1   3.2130988266043374E-002
 Born           2   7.1832745566711558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2211032072528916     
 Born           1   3.1005322342175779E-002
 Born           2   6.6980505212451815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0247386355002686     
 Born           1   3.1005322342171709E-002
 Born           2   6.6980505218451343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2211818656690649     
 Born           1   3.2130988266048516E-002
 Born           2   7.1832745549390791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0096315326007366     
 Born           1   3.1005322342184876E-002
 Born           2   6.6980505210890713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0247386355032573     
 Born           1   3.1005322342176143E-002
 Born           2   6.6980505217935547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6125763852048962     
 Born           1   3.1005322342176816E-002
 Born           2   6.6980505213680352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0151071509852416     
 Born           1   3.2130988266054261E-002
 Born           2   7.1832745554646583E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.95019521109430     
 Born           1   2.4993331575034299E-002
 Born           2   4.1387277538660248E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6042082019801702     
 Born           1   3.2130988266049293E-002
 Born           2   7.1832745564012030E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0096315326002832     
 Born           1   3.1005322342180282E-002
 Born           2   6.6980505224808264E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6125763852051467     
 Born           1   3.1005322342166637E-002
 Born           2   6.6980505210854406E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0247386355028292     
 Born           1   3.1005322342178784E-002
 Born           2   6.6980505210489734E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0151071509851399     
 Born           1   3.2130988266043374E-002
 Born           2   7.1832745566711558E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2211032072528916     
 Born           1   3.1005322342175779E-002
 Born           2   6.6980505212451815E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0247386355002686     
 Born           1   3.1005322342171709E-002
 Born           2   6.6980505218451343E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2211818656690649     
 Born           1   3.2130988266048516E-002
 Born           2   7.1832745549390791E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0096315326007366     
 Born           1   3.1005322342184876E-002
 Born           2   6.6980505210890713E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0247386355032573     
 Born           1   3.1005322342176143E-002
 Born           2   6.6980505217935547E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6125763852048962     
 Born           1   3.1005322342176816E-002
 Born           2   6.6980505213680352E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0151071509852416     
 Born           1   3.2130988266054261E-002
 Born           2   7.1832745554646583E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   46.014481190616337     
 Born           1   2.5658678962297669E-002
 Born           2   4.3052292865176087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4184562813379298     
 Born           1   3.3104941992483518E-002
 Born           2   7.5076268820506312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0648850479471674     
 Born           1   3.1928886590633594E-002
 Born           2   6.9968779539063080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6606457242774249     
 Born           1   3.1928886590628876E-002
 Born           2   6.9968779550003669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1354621950898078     
 Born           1   3.1928886590642358E-002
 Born           2   6.9968779546702273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0705772055575276     
 Born           1   3.3104941992466060E-002
 Born           2   7.5076268838343281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3170932387847563     
 Born           1   3.1928886590629119E-002
 Born           2   6.9968779556913317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1354621950871717     
 Born           1   3.1928886590636994E-002
 Born           2   6.9968779545865120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3171753377708972     
 Born           1   3.3104941992474747E-002
 Born           2   7.5076268835666426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0648850479476266     
 Born           1   3.1928886590648506E-002
 Born           2   6.9968779546326435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1354621950902377     
 Born           1   3.1928886590628203E-002
 Born           2   6.9968779540388232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6606457242771517     
 Born           1   3.1928886590637313E-002
 Born           2   6.9968779533131017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0705772055576310     
 Born           1   3.3104941992465158E-002
 Born           2   7.5076268835078748E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.34530983266143     
 Born           1   2.5658678962297669E-002
 Born           2   4.3052292865176087E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4184562813379298     
 Born           1   3.3104941992483518E-002
 Born           2   7.5076268820506312E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0648850479471674     
 Born           1   3.1928886590633594E-002
 Born           2   6.9968779539063080E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6606457242774249     
 Born           1   3.1928886590628876E-002
 Born           2   6.9968779550003669E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1354621950898078     
 Born           1   3.1928886590642358E-002
 Born           2   6.9968779546702273E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0705772055575276     
 Born           1   3.3104941992466060E-002
 Born           2   7.5076268838343281E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3170932387847563     
 Born           1   3.1928886590629119E-002
 Born           2   6.9968779556913317E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1354621950871717     
 Born           1   3.1928886590636994E-002
 Born           2   6.9968779545865120E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3171753377708972     
 Born           1   3.3104941992474747E-002
 Born           2   7.5076268835666426E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0648850479476266     
 Born           1   3.1928886590648506E-002
 Born           2   6.9968779546326435E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1354621950902377     
 Born           1   3.1928886590628203E-002
 Born           2   6.9968779540388232E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6606457242771517     
 Born           1   3.1928886590637313E-002
 Born           2   6.9968779533131017E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0705772055576310     
 Born           1   3.3104941992465158E-002
 Born           2   7.5076268835078748E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   53.204753607140233     
 Born           1   2.6235143808827490E-002
 Born           2   4.4612241553640662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2517849610044856     
 Born           1   3.3988573779908306E-002
 Born           2   7.8201157917757828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1093808169541823     
 Born           1   3.2764082328473373E-002
 Born           2   7.2843449904753528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6993829724337344     
 Born           1   3.2764082328471597E-002
 Born           2   7.2843449896570282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2246577345859411     
 Born           1   3.2764082328474678E-002
 Born           2   7.2843449905668175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1152769883633997     
 Born           1   3.3988573779894789E-002
 Born           2   7.8201157925733301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3944294297540925     
 Born           1   3.2764082328459600E-002
 Born           2   7.2843449897410634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2246577345832499     
 Born           1   3.2764082328463062E-002
 Born           2   7.2843449898205530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3945148084554866     
 Born           1   3.3988573779910138E-002
 Born           2   7.8201157907592403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1093808169546446     
 Born           1   3.2764082328475490E-002
 Born           2   7.2843449895867258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2246577345863807     
 Born           1   3.2764082328468710E-002
 Born           2   7.2843449903071334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6993829724334444     
 Born           1   3.2764082328471458E-002
 Born           2   7.2843449905932205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1152769883635023     
 Born           1   3.3988573779922683E-002
 Born           2   7.8201157907234535E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.09680862689686     
 Born           1   2.6235143808827490E-002
 Born           2   4.4612241553640662E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2517849610044856     
 Born           1   3.3988573779908306E-002
 Born           2   7.8201157917757828E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1093808169541823     
 Born           1   3.2764082328473373E-002
 Born           2   7.2843449904753528E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6993829724337344     
 Born           1   3.2764082328471597E-002
 Born           2   7.2843449896570282E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2246577345859411     
 Born           1   3.2764082328474678E-002
 Born           2   7.2843449905668175E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1152769883633997     
 Born           1   3.3988573779894789E-002
 Born           2   7.8201157925733301E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3944294297540925     
 Born           1   3.2764082328459600E-002
 Born           2   7.2843449897410634E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2246577345832499     
 Born           1   3.2764082328463062E-002
 Born           2   7.2843449898205530E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3945148084554866     
 Born           1   3.3988573779910138E-002
 Born           2   7.8201157907592403E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1093808169546446     
 Born           1   3.2764082328475490E-002
 Born           2   7.2843449895867258E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2246577345863807     
 Born           1   3.2764082328468710E-002
 Born           2   7.2843449903071334E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6993829724334444     
 Born           1   3.2764082328471458E-002
 Born           2   7.2843449905932205E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1152769883635023     
 Born           1   3.3988573779922683E-002
 Born           2   7.8201157907234535E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.734752264017310     
 Born           1   2.6636624649597023E-002
 Born           2   4.5906247018733129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.028874818713994     
 Born           1   3.4672576175526465E-002
 Born           2   8.0930593012110811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1340298620448634     
 Born           1   3.3405943545490840E-002
 Born           2   7.5347510834936738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7208947255314753     
 Born           1   3.3405943545508264E-002
 Born           2   7.5347510816015106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2741268882237806     
 Born           1   3.3405943545510679E-002
 Born           2   7.5347510822799135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1400971111153417     
 Born           1   3.4672576175521483E-002
 Born           2   8.0930593027589735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4373397605262301     
 Born           1   3.3405943545507320E-002
 Born           2   7.5347510819831931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2741268882210424     
 Born           1   3.3405943545515890E-002
 Born           2   7.5347510808371291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4374279535088705     
 Born           1   3.4672576175538823E-002
 Born           2   8.0930593009444961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1340298620453253     
 Born           1   3.3405943545522600E-002
 Born           2   7.5347510810328818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2741268882242220     
 Born           1   3.3405943545504482E-002
 Born           2   7.5347510826887025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7208947255311644     
 Born           1   3.3405943545492110E-002
 Born           2   7.5347510836357680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1400971111154470     
 Born           1   3.4672576175540044E-002
 Born           2   8.0930593006853745E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.62704079239052     
 Born           1   2.6636624649597023E-002
 Born           2   4.5906247018733129E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.028874818713994     
 Born           1   3.4672576175526465E-002
 Born           2   8.0930593012110811E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1340298620448634     
 Born           1   3.3405943545490840E-002
 Born           2   7.5347510834936738E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7208947255314753     
 Born           1   3.3405943545508264E-002
 Born           2   7.5347510816015106E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2741268882237806     
 Born           1   3.3405943545510679E-002
 Born           2   7.5347510822799135E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1400971111153417     
 Born           1   3.4672576175521483E-002
 Born           2   8.0930593027589735E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4373397605262301     
 Born           1   3.3405943545507320E-002
 Born           2   7.5347510819831931E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2741268882210424     
 Born           1   3.3405943545515890E-002
 Born           2   7.5347510808371291E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4374279535088705     
 Born           1   3.4672576175538823E-002
 Born           2   8.0930593009444961E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1340298620453253     
 Born           1   3.3405943545522600E-002
 Born           2   7.5347510810328818E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2741268882242220     
 Born           1   3.3405943545504482E-002
 Born           2   7.5347510826887025E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7208947255311644     
 Born           1   3.3405943545492110E-002
 Born           2   7.5347510836357680E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1400971111154470     
 Born           1   3.4672576175540044E-002
 Born           2   8.0930593006853745E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   64.609127428924296     
 Born           1   2.6781299004433549E-002
 Born           2   4.6770289326476258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.657774228640458     
 Born           1   3.5047693848120204E-002
 Born           2   8.2968542839427986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1303452075426867     
 Born           1   3.3749841086083428E-002
 Born           2   7.7206709338651516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7178084413761345     
 Born           1   3.3749841086072083E-002
 Born           2   7.7206709347556990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2668744967988923     
 Born           1   3.3749841086090061E-002
 Born           2   7.7206709339239953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1365293898938038     
 Born           1   3.5047693848124360E-002
 Born           2   8.2968542836893067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4310942673522975     
 Born           1   3.3749841086073061E-002
 Born           2   7.7206709342643806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2668744967961327     
 Born           1   3.3749841086077322E-002
 Born           2   7.7206709334276842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4311844879932103     
 Born           1   3.5047693848123375E-002
 Born           2   8.2968542843483173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1303452075431433     
 Born           1   3.3749841086084378E-002
 Born           2   7.7206709337469316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2668744967993346     
 Born           1   3.3749841086075621E-002
 Born           2   7.7206709336482637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7178084413758032     
 Born           1   3.3749841086073366E-002
 Born           2   7.7206709350861340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1365293898939144     
 Born           1   3.5047693848115631E-002
 Born           2   8.2968542840650519E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   821.95723884416032     
 Born           1   2.6781299004433549E-002
 Born           2   4.6770289326476258E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.657774228640458     
 Born           1   3.5047693848120204E-002
 Born           2   8.2968542839427986E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1303452075426867     
 Born           1   3.3749841086083428E-002
 Born           2   7.7206709338651516E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7178084413761345     
 Born           1   3.3749841086072083E-002
 Born           2   7.7206709347556990E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2668744967988923     
 Born           1   3.3749841086090061E-002
 Born           2   7.7206709339239953E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1365293898938038     
 Born           1   3.5047693848124360E-002
 Born           2   8.2968542836893067E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4310942673522975     
 Born           1   3.3749841086073061E-002
 Born           2   7.7206709342643806E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2668744967961327     
 Born           1   3.3749841086077322E-002
 Born           2   7.7206709334276842E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4311844879932103     
 Born           1   3.5047693848123375E-002
 Born           2   8.2968542843483173E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1303452075431433     
 Born           1   3.3749841086084378E-002
 Born           2   7.7206709337469316E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2668744967993346     
 Born           1   3.3749841086075621E-002
 Born           2   7.7206709336482637E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7178084413758032     
 Born           1   3.3749841086073366E-002
 Born           2   7.7206709350861340E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1365293898939144     
 Born           1   3.5047693848115631E-002
 Born           2   8.2968542840650519E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.880278982025189     
 Born           1   2.6621217757010235E-002
 Born           2   4.7090485685017796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.058158848186249     
 Born           1   3.5040980230362402E-002
 Born           2   8.4087745492685903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0935812970351524     
 Born           1   3.3726357213801336E-002
 Born           2   7.8211342371844390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6859984779944202     
 Born           1   3.3726357213803904E-002
 Born           2   7.8211342352992351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1933940333337052     
 Born           1   3.3726357213801801E-002
 Born           2   7.8211342366368857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0998128534438463     
 Born           1   3.5040980230361549E-002
 Born           2   8.4087745487700444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3674522889322915     
 Born           1   3.3726357213790199E-002
 Born           2   7.8211342346898104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1933940333309527     
 Born           1   3.3726357213801496E-002
 Born           2   7.8211342364673057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3675435101542952     
 Born           1   3.5040980230359522E-002
 Born           2   8.4087745480925712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0935812970355947     
 Born           1   3.3726357213794828E-002
 Born           2   7.8211342362614333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1933940333341386     
 Born           1   3.3726357213789748E-002
 Born           2   7.8211342352188442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6859984779940707     
 Born           1   3.3726357213799206E-002
 Born           2   7.8211342365495899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0998128534439640     
 Born           1   3.5040980230362520E-002
 Born           2   8.4087745487012273E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   786.36260747884182     
 Born           1   2.6621217757010235E-002
 Born           2   4.7090485685017796E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.058158848186249     
 Born           1   3.5040980230362402E-002
 Born           2   8.4087745492685903E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0935812970351524     
 Born           1   3.3726357213801336E-002
 Born           2   7.8211342371844390E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6859984779944202     
 Born           1   3.3726357213803904E-002
 Born           2   7.8211342352992351E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1933940333337052     
 Born           1   3.3726357213801801E-002
 Born           2   7.8211342366368857E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0998128534438463     
 Born           1   3.5040980230361549E-002
 Born           2   8.4087745487700444E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3674522889322915     
 Born           1   3.3726357213790199E-002
 Born           2   7.8211342346898104E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1933940333309527     
 Born           1   3.3726357213801496E-002
 Born           2   7.8211342364673057E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3675435101542952     
 Born           1   3.5040980230359522E-002
 Born           2   8.4087745480925712E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0935812970355947     
 Born           1   3.3726357213794828E-002
 Born           2   7.8211342362614333E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1933940333341386     
 Born           1   3.3726357213789748E-002
 Born           2   7.8211342352188442E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6859984779940707     
 Born           1   3.3726357213799206E-002
 Born           2   7.8211342365495899E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0998128534439640     
 Born           1   3.5040980230362520E-002
 Born           2   8.4087745487012273E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.978490608654667     
 Born           1   2.6167120876872764E-002
 Born           2   4.6852773434537164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.194950290001266     
 Born           1   3.4649570645236605E-002
 Born           2   8.4220359796812640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0253854997566134     
 Born           1   3.3333642874231406E-002
 Born           2   7.8300266824250756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6268893259117516     
 Born           1   3.3333642874232725E-002
 Born           2   7.8300266814124145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0569771294297885     
 Born           1   3.3333642874244035E-002
 Born           2   7.8300266822050761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0315917632578122     
 Born           1   3.4649570645232650E-002
 Born           2   8.4220359802116042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2492642895338211     
 Born           1   3.3333642874213858E-002
 Born           2   7.8300266818930468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0569771294270689     
 Born           1   3.3333642874226313E-002
 Born           2   7.8300266818263304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2493554228974366     
 Born           1   3.4649570645234502E-002
 Born           2   8.4220359796984785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0253854997570331     
 Born           1   3.3333642874234230E-002
 Born           2   7.8300266819794265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0569771294302086     
 Born           1   3.3333642874223350E-002
 Born           2   7.8300266823802832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6268893259113906     
 Born           1   3.3333642874239969E-002
 Born           2   7.8300266820926199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0315917632579299     
 Born           1   3.4649570645243835E-002
 Born           2   8.4220359790792079E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   746.67127980949260     
 Born           1   2.6167120876872764E-002
 Born           2   4.6852773434537164E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.194950290001266     
 Born           1   3.4649570645236605E-002
 Born           2   8.4220359796812640E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0253854997566134     
 Born           1   3.3333642874231406E-002
 Born           2   7.8300266824250756E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6268893259117516     
 Born           1   3.3333642874232725E-002
 Born           2   7.8300266814124145E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0569771294297885     
 Born           1   3.3333642874244035E-002
 Born           2   7.8300266822050761E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0315917632578122     
 Born           1   3.4649570645232650E-002
 Born           2   8.4220359802116042E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2492642895338211     
 Born           1   3.3333642874213858E-002
 Born           2   7.8300266818930468E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0569771294270689     
 Born           1   3.3333642874226313E-002
 Born           2   7.8300266818263304E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2493554228974366     
 Born           1   3.4649570645234502E-002
 Born           2   8.4220359796984785E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0253854997570331     
 Born           1   3.3333642874234230E-002
 Born           2   7.8300266819794265E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0569771294302086     
 Born           1   3.3333642874223350E-002
 Born           2   7.8300266823802832E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6268893259113906     
 Born           1   3.3333642874239969E-002
 Born           2   7.8300266820926199E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0315917632579299     
 Born           1   3.4649570645243835E-002
 Born           2   8.4220359790792079E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.962071399961481     
 Born           1   2.5490979603581168E-002
 Born           2   4.6155866024566087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.094509681909988     
 Born           1   3.3949587611602411E-002
 Born           2   8.3494382058517402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9341036613340803     
 Born           1   3.2645764330301551E-002
 Born           2   7.7594296352187164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5477223978834642     
 Born           1   3.2645764330299545E-002
 Born           2   7.7594296336738286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8743269392953730     
 Born           1   3.2645764330305672E-002
 Born           2   7.7594296346086142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9402234270436631     
 Born           1   3.3949587611593557E-002
 Born           2   8.3494382072699295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0910040075228720     
 Born           1   3.2645764330292558E-002
 Born           2   7.7594296350726202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8743269392927111     
 Born           1   3.2645764330301613E-002
 Born           2   7.7594296344303700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0910941194308696     
 Born           1   3.3949587611593827E-002
 Born           2   8.3494382074525498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9341036613344680     
 Born           1   3.2645764330307997E-002
 Born           2   7.7594296347963370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8743269392957655     
 Born           1   3.2645764330305957E-002
 Born           2   7.7594296343239081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5477223978830899     
 Born           1   3.2645764330295986E-002
 Born           2   7.7594296342832329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9402234270437870     
 Born           1   3.3949587611598879E-002
 Born           2   8.3494382076311016E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   705.89204912503271     
 Born           1   2.5490979603581168E-002
 Born           2   4.6155866024566087E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.094509681909988     
 Born           1   3.3949587611602411E-002
 Born           2   8.3494382058517402E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9341036613340803     
 Born           1   3.2645764330301551E-002
 Born           2   7.7594296352187164E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5477223978834642     
 Born           1   3.2645764330299545E-002
 Born           2   7.7594296336738286E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8743269392953730     
 Born           1   3.2645764330305672E-002
 Born           2   7.7594296346086142E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9402234270436631     
 Born           1   3.3949587611593557E-002
 Born           2   8.3494382072699295E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0910040075228720     
 Born           1   3.2645764330292558E-002
 Born           2   7.7594296350726202E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8743269392927111     
 Born           1   3.2645764330301613E-002
 Born           2   7.7594296344303700E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0910941194308696     
 Born           1   3.3949587611593827E-002
 Born           2   8.3494382074525498E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9341036613344680     
 Born           1   3.2645764330307997E-002
 Born           2   7.7594296347963370E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8743269392957655     
 Born           1   3.2645764330305957E-002
 Born           2   7.7594296343239081E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5477223978830899     
 Born           1   3.2645764330295986E-002
 Born           2   7.7594296342832329E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9402234270437870     
 Born           1   3.3949587611598879E-002
 Born           2   8.3494382076311016E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   55.458302736510383     
 Born           1   2.4703228293185331E-002
 Born           2   4.5177350475825605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.832913984227607     
 Born           1   3.3072623196832851E-002
 Born           2   8.2189488850383495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8323372956011217     
 Born           1   3.1789889960090190E-002
 Born           2   7.6354743026131868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594361647331291     
 Born           1   3.1789889960075979E-002
 Born           2   7.6354743030425024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6706688154913811     
 Born           1   3.1789889960073682E-002
 Born           2   7.6354743031501908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8383316828132137     
 Born           1   3.3072623196844661E-002
 Born           2   8.2189488845809598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9145316327334223     
 Born           1   3.1789889960070018E-002
 Born           2   7.6354743034157376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6706688154888001     
 Born           1   3.1789889960078331E-002
 Born           2   7.6354743029156982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9146201091589941     
 Born           1   3.3072623196841219E-002
 Born           2   8.2189488841634308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8323372956014876     
 Born           1   3.1789889960076791E-002
 Born           2   7.6354743037974229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6706688154917755     
 Born           1   3.1789889960077651E-002
 Born           2   7.6354743028251605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4594361647327512     
 Born           1   3.1789889960085790E-002
 Born           2   7.6354743032394437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8383316828133469     
 Born           1   3.3072623196835772E-002
 Born           2   8.2189488843493553E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   667.34000009665544     
 Born           1   2.4703228293185331E-002
 Born           2   4.5177350475825605E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.832913984227607     
 Born           1   3.3072623196832851E-002
 Born           2   8.2189488850383495E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8323372956011217     
 Born           1   3.1789889960090190E-002
 Born           2   7.6354743026131868E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4594361647331291     
 Born           1   3.1789889960075979E-002
 Born           2   7.6354743030425024E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6706688154913811     
 Born           1   3.1789889960073682E-002
 Born           2   7.6354743031501908E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8383316828132137     
 Born           1   3.3072623196844661E-002
 Born           2   8.2189488845809598E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9145316327334223     
 Born           1   3.1789889960070018E-002
 Born           2   7.6354743034157376E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6706688154888001     
 Born           1   3.1789889960078331E-002
 Born           2   7.6354743029156982E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9146201091589941     
 Born           1   3.3072623196841219E-002
 Born           2   8.2189488841634308E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8323372956014876     
 Born           1   3.1789889960076791E-002
 Born           2   7.6354743037974229E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6706688154917755     
 Born           1   3.1789889960077651E-002
 Born           2   7.6354743028251605E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4594361647327512     
 Born           1   3.1789889960085790E-002
 Born           2   7.6354743032394437E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8383316828133469     
 Born           1   3.3072623196835772E-002
 Born           2   8.2189488843493553E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   47.362771758205618     
 Born           1   2.3920073251669564E-002
 Born           2   4.4117012771936474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.505550644742707     
 Born           1   3.2165704797763213E-002
 Born           2   8.0644273878000515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7333401341224075     
 Born           1   3.0907715691662965E-002
 Born           2   7.4897030400317163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3735376223447848     
 Born           1   3.0907715691640074E-002
 Born           2   7.4897030408829925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4725363241379137     
 Born           1   3.0907715691655617E-002
 Born           2   7.4897030402119351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7391963646172659     
 Born           1   3.2165704797762547E-002
 Born           2   8.0644273875947023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7428419716765644     
 Born           1   3.0907715691647346E-002
 Born           2   7.4897030406257181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4725363241354081     
 Born           1   3.0907715691646142E-002
 Born           2   7.4897030409644974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7429285794741389     
 Born           1   3.2165704797756357E-002
 Born           2   8.0644273880070365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7333401341227539     
 Born           1   3.0907715691661668E-002
 Born           2   7.4897030398477190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4725363241382947     
 Born           1   3.0907715691646069E-002
 Born           2   7.4897030403451768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3735376223444073     
 Born           1   3.0907715691668409E-002
 Born           2   7.4897030405667145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7391963646173951     
 Born           1   3.2165704797758779E-002
 Born           2   8.0644273872725506E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   633.80051092720703     
 Born           1   2.3920073251669564E-002
 Born           2   4.4117012771936474E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.505550644742707     
 Born           1   3.2165704797763213E-002
 Born           2   8.0644273878000515E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7333401341224075     
 Born           1   3.0907715691662965E-002
 Born           2   7.4897030400317163E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3735376223447848     
 Born           1   3.0907715691640074E-002
 Born           2   7.4897030408829925E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4725363241379137     
 Born           1   3.0907715691655617E-002
 Born           2   7.4897030402119351E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7391963646172659     
 Born           1   3.2165704797762547E-002
 Born           2   8.0644273875947023E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7428419716765644     
 Born           1   3.0907715691647346E-002
 Born           2   7.4897030406257181E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4725363241354081     
 Born           1   3.0907715691646142E-002
 Born           2   7.4897030409644974E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7429285794741389     
 Born           1   3.2165704797756357E-002
 Born           2   8.0644273880070365E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7333401341227539     
 Born           1   3.0907715691661668E-002
 Born           2   7.4897030398477190E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4725363241382947     
 Born           1   3.0907715691646069E-002
 Born           2   7.4897030403451768E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3735376223444073     
 Born           1   3.0907715691668409E-002
 Born           2   7.4897030405667145E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7391963646173951     
 Born           1   3.2165704797758779E-002
 Born           2   8.0644273872725506E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   38.508383553941492     
 Born           1   2.3239055288884366E-002
 Born           2   4.3150368671661042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.185936304330983     
 Born           1   3.1357861179460066E-002
 Born           2   7.9170988990705848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6482570054849273     
 Born           1   3.0123365587916926E-002
 Born           2   7.3511546371465684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2997043110281492     
 Born           1   3.0123365587905539E-002
 Born           2   7.3511546362884508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3022427358768560     
 Born           1   3.0123365587920174E-002
 Born           2   7.3511546362445705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6539859141826896     
 Born           1   3.1357861179457644E-002
 Born           2   7.9170988985950700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5952729827909842     
 Born           1   3.0123365587913301E-002
 Born           2   7.3511546368628151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3022427358744144     
 Born           1   3.0123365587902781E-002
 Born           2   7.3511546369413303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5953578374791260     
 Born           1   3.1357861179459483E-002
 Born           2   7.9170988992989476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6482570054852457     
 Born           1   3.0123365587921280E-002
 Born           2   7.3511546364999543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3022427358772051     
 Born           1   3.0123365587905068E-002
 Born           2   7.3511546369252394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2997043110277682     
 Born           1   3.0123365587920076E-002
 Born           2   7.3511546363995911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6539859141828139     
 Born           1   3.1357861179457464E-002
 Born           2   7.9170988991364392E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   607.13572298370343     
 Born           1   2.3239055288884366E-002
 Born           2   4.3150368671661042E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.185936304330983     
 Born           1   3.1357861179460066E-002
 Born           2   7.9170988990705848E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6482570054849273     
 Born           1   3.0123365587916926E-002
 Born           2   7.3511546371465684E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2997043110281492     
 Born           1   3.0123365587905539E-002
 Born           2   7.3511546362884508E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3022427358768560     
 Born           1   3.0123365587920174E-002
 Born           2   7.3511546362445705E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6539859141826896     
 Born           1   3.1357861179457644E-002
 Born           2   7.9170988985950700E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5952729827909842     
 Born           1   3.0123365587913301E-002
 Born           2   7.3511546368628151E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3022427358744144     
 Born           1   3.0123365587902781E-002
 Born           2   7.3511546369413303E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5953578374791260     
 Born           1   3.1357861179459483E-002
 Born           2   7.9170988992989476E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6482570054852457     
 Born           1   3.0123365587921280E-002
 Born           2   7.3511546364999543E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3022427358772051     
 Born           1   3.0123365587905068E-002
 Born           2   7.3511546369252394E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2997043110277682     
 Born           1   3.0123365587920076E-002
 Born           2   7.3511546363995911E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6539859141828139     
 Born           1   3.1357861179457464E-002
 Born           2   7.9170988991364392E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   29.475972875078334     
 Born           1   2.2729542395192582E-002
 Born           2   4.2407124700491736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9327491967953030     
 Born           1   3.0744358272180639E-002
 Born           2   7.8009313210522112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5850166923661018     
 Born           1   2.9528346891463261E-002
 Born           2   7.2420903615013585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2448221245727704     
 Born           1   2.9528346891453144E-002
 Born           2   7.2420903620574580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1756635016641299     
 Born           1   2.9528346891460156E-002
 Born           2   7.2420903622324686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5906469995763111     
 Born           1   3.0744358272175799E-002
 Born           2   7.8009313207920921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4855836241042830     
 Born           1   2.9528346891458845E-002
 Born           2   7.2420903614423129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1756635016617354     
 Born           1   2.9528346891456055E-002
 Born           2   7.2420903614453188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4856671077909862     
 Born           1   3.0744358272179046E-002
 Born           2   7.8009313209479882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5850166923664095     
 Born           1   2.9528346891465190E-002
 Born           2   7.2420903617728766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1756635016644754     
 Born           1   2.9528346891445987E-002
 Born           2   7.2420903621340474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2448221245723894     
 Born           1   2.9528346891462290E-002
 Born           2   7.2420903608786253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5906469995764425     
 Born           1   3.0744358272171379E-002
 Born           2   7.8009313210858445E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   588.34123950112905     
 Born           1   2.2729542395192582E-002
 Born           2   4.2407124700491736E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9327491967953030     
 Born           1   3.0744358272180639E-002
 Born           2   7.8009313210522112E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5850166923661018     
 Born           1   2.9528346891463261E-002
 Born           2   7.2420903615013585E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2448221245727704     
 Born           1   2.9528346891453144E-002
 Born           2   7.2420903620574580E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1756635016641299     
 Born           1   2.9528346891460156E-002
 Born           2   7.2420903622324686E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5906469995763111     
 Born           1   3.0744358272175799E-002
 Born           2   7.8009313207920921E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4855836241042830     
 Born           1   2.9528346891458845E-002
 Born           2   7.2420903614423129E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1756635016617354     
 Born           1   2.9528346891456055E-002
 Born           2   7.2420903614453188E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4856671077909862     
 Born           1   3.0744358272179046E-002
 Born           2   7.8009313209479882E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5850166923664095     
 Born           1   2.9528346891465190E-002
 Born           2   7.2420903617728766E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1756635016644754     
 Born           1   2.9528346891445987E-002
 Born           2   7.2420903621340474E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2448221245723894     
 Born           1   2.9528346891462290E-002
 Born           2   7.2420903608786253E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5906469995764425     
 Born           1   3.0744358272171379E-002
 Born           2   7.8009313210858445E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   20.572030624640433     
 Born           1   2.2434020785276357E-002
 Born           2   4.1969518440644809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7817901721561515     
 Born           1   3.0385455574100152E-002
 Born           2   7.7315935469275516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5484650037837517     
 Born           1   2.9180464679904695E-002
 Born           2   7.1770482454938371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2131000783209696     
 Born           1   2.9180464679890702E-002
 Born           2   7.1770482452214300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1025018153796333     
 Born           1   2.9180464679905305E-002
 Born           2   7.1770482451441887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5540370055247341     
 Born           1   3.0385455574097751E-002
 Born           2   7.7315935470944239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4221836979844928     
 Born           1   2.9180464679892403E-002
 Born           2   7.1770482450004818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1025018153772654     
 Born           1   2.9180464679890133E-002
 Born           2   7.1770482456514015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4222663667208613     
 Born           1   3.0385455574099166E-002
 Born           2   7.7315935471243330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5484650037840657     
 Born           1   2.9180464679903269E-002
 Born           2   7.1770482455392991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1025018153799726     
 Born           1   2.9180464679886539E-002
 Born           2   7.1770482453749882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2131000783206023     
 Born           1   2.9180464679897648E-002
 Born           2   7.1770482454788263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5540370055248593     
 Born           1   3.0385455574095357E-002
 Born           2   7.7315935477206835E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   577.82534361943920     
 Born           1   2.2434020785276357E-002
 Born           2   4.1969518440644809E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7817901721561515     
 Born           1   3.0385455574100152E-002
 Born           2   7.7315935469275516E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5484650037837517     
 Born           1   2.9180464679904695E-002
 Born           2   7.1770482454938371E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2131000783209696     
 Born           1   2.9180464679890702E-002
 Born           2   7.1770482452214300E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1025018153796333     
 Born           1   2.9180464679905305E-002
 Born           2   7.1770482451441887E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5540370055247341     
 Born           1   3.0385455574097751E-002
 Born           2   7.7315935470944239E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4221836979844928     
 Born           1   2.9180464679892403E-002
 Born           2   7.1770482450004818E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1025018153772654     
 Born           1   2.9180464679890133E-002
 Born           2   7.1770482456514015E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4222663667208613     
 Born           1   3.0385455574099166E-002
 Born           2   7.7315935471243330E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5484650037840657     
 Born           1   2.9180464679903269E-002
 Born           2   7.1770482455392991E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1025018153799726     
 Born           1   2.9180464679886539E-002
 Born           2   7.1770482453749882E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2131000783206023     
 Born           1   2.9180464679897648E-002
 Born           2   7.1770482454788263E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5540370055248593     
 Born           1   3.0385455574095357E-002
 Born           2   7.7315935477206835E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   49.149523122123718     
 Born           1   2.1265184528855237E-002
 Born           2   4.0200295075464552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1644414270821262     
 Born           1   2.8947208656289729E-002
 Born           2   7.4456316484805153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4046135417279348     
 Born           1   2.7787599218013520E-002
 Born           2   6.9091235529926027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0882487860400607     
 Born           1   2.7787599218006331E-002
 Born           2   6.9091235529673286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8145614935453525     
 Born           1   2.7787599218018637E-002
 Born           2   6.9091235530130887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4099481596476582     
 Born           1   2.8947208656289327E-002
 Born           2   7.4456316487473618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1726597965239556     
 Born           1   2.7787599218005679E-002
 Born           2   6.9091235530760781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8145614935431134     
 Born           1   2.7787599218007705E-002
 Born           2   6.9091235532225471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1727391223520334     
 Born           1   2.8947208656293608E-002
 Born           2   7.4456316486643391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4046135417282244     
 Born           1   2.7787599218019977E-002
 Born           2   6.9091235525720081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8145614935456660     
 Born           1   2.7787599218008049E-002
 Born           2   6.9091235529164768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0882487860396899     
 Born           1   2.7787599218018520E-002
 Born           2   6.9091235527942194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4099481596477776     
 Born           1   2.8947208656293917E-002
 Born           2   7.4456316484598504E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   538.58391840531499     
 Born           1   2.1265184528855237E-002
 Born           2   4.0200295075464552E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1644414270821262     
 Born           1   2.8947208656289729E-002
 Born           2   7.4456316484805153E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4046135417279348     
 Born           1   2.7787599218013520E-002
 Born           2   6.9091235529926027E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0882487860400607     
 Born           1   2.7787599218006331E-002
 Born           2   6.9091235529673286E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8145614935453525     
 Born           1   2.7787599218018637E-002
 Born           2   6.9091235530130887E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4099481596476582     
 Born           1   2.8947208656289327E-002
 Born           2   7.4456316487473618E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1726597965239556     
 Born           1   2.7787599218005679E-002
 Born           2   6.9091235530760781E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8145614935431134     
 Born           1   2.7787599218007705E-002
 Born           2   6.9091235532225471E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1727391223520334     
 Born           1   2.8947208656293608E-002
 Born           2   7.4456316486643391E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4046135417282244     
 Born           1   2.7787599218019977E-002
 Born           2   6.9091235525720081E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8145614935456660     
 Born           1   2.7787599218008049E-002
 Born           2   6.9091235529164768E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0882487860396899     
 Born           1   2.7787599218018520E-002
 Born           2   6.9091235527942194E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4099481596477776     
 Born           1   2.8947208656293917E-002
 Born           2   7.4456316484598504E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.97919274407798     
 Born           1   1.7240588365795919E-002
 Born           2   3.3787851009597603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9689435762198082     
 Born           1   2.3830326521220576E-002
 Born           2   6.3609485950068861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9150957311164536     
 Born           1   2.2842364637773119E-002
 Born           2   5.8954374623328688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6633236859461495     
 Born           1   2.2842364637757937E-002
 Born           2   5.8954374633950630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8346478523041183     
 Born           1   2.2842364637778455E-002
 Born           2   5.8954374627403025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9195523764285165     
 Born           1   2.3830326521222321E-002
 Born           2   6.3609485948164785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3234606602837506     
 Born           1   2.2842364637769553E-002
 Born           2   5.8954374625689321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8346478523022904     
 Born           1   2.2842364637765272E-002
 Born           2   5.8954374624358497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3235274089029416     
 Born           1   2.3830326521224892E-002
 Born           2   6.3609485949991463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9150957311166752     
 Born           1   2.2842364637773390E-002
 Born           2   5.8954374633158905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8346478523043661     
 Born           1   2.2842364637760779E-002
 Born           2   5.8954374627018790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6633236859458298     
 Born           1   2.2842364637776419E-002
 Born           2   5.8954374625256901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9195523764286222     
 Born           1   2.3830326521221801E-002
 Born           2   6.3609485951518073E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.42747578367749     
 Born           1   1.7240588365795919E-002
 Born           2   3.3787851009597603E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9689435762198082     
 Born           1   2.3830326521220576E-002
 Born           2   6.3609485950068861E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9150957311164536     
 Born           1   2.2842364637773119E-002
 Born           2   5.8954374623328688E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6633236859461495     
 Born           1   2.2842364637757937E-002
 Born           2   5.8954374633950630E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8346478523041183     
 Born           1   2.2842364637778455E-002
 Born           2   5.8954374627403025E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9195523764285165     
 Born           1   2.3830326521222321E-002
 Born           2   6.3609485948164785E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3234606602837506     
 Born           1   2.2842364637769553E-002
 Born           2   5.8954374625689321E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8346478523022904     
 Born           1   2.2842364637765272E-002
 Born           2   5.8954374624358497E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3235274089029416     
 Born           1   2.3830326521224892E-002
 Born           2   6.3609485949991463E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9150957311166752     
 Born           1   2.2842364637773390E-002
 Born           2   5.8954374633158905E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8346478523043661     
 Born           1   2.2842364637760779E-002
 Born           2   5.8954374627018790E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6633236859458298     
 Born           1   2.2842364637776419E-002
 Born           2   5.8954374625256901E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9195523764286222     
 Born           1   2.3830326521221801E-002
 Born           2   6.3609485951518073E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.052616375334608     
 Born           1   1.3537176206221685E-002
 Born           2   2.7592614917610520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0634468653425957     
 Born           1   1.8971423218023416E-002
 Born           2   5.2710743053975698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4714724764909679     
 Born           1   1.8155742565296597E-002
 Born           2   4.8790256616041546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2781690959602063     
 Born           1   1.8155742565285699E-002
 Born           2   4.8790256616436351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9465305521172653     
 Born           1   1.8155742565295160E-002
 Born           2   4.8790256611692994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4750583862790858     
 Born           1   1.8971423218021727E-002
 Born           2   5.2710743055945070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5537877155867696     
 Born           1   1.8155742565291583E-002
 Born           2   4.8790256608654748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9465305521158145     
 Born           1   1.8155742565289831E-002
 Born           2   4.8790256610705807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5538417798319983     
 Born           1   1.8971423218022417E-002
 Born           2   5.2710743055007689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4714724764911271     
 Born           1   1.8155742565300753E-002
 Born           2   4.8790256608853719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9465305521174567     
 Born           1   1.8155742565289266E-002
 Born           2   4.8790256612241593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2781690959599354     
 Born           1   1.8155742565296250E-002
 Born           2   4.8790256612712130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4750583862791622     
 Born           1   1.8971423218028929E-002
 Born           2   5.2710743051755571E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.64832505657523     
 Born           1   1.3537176206221685E-002
 Born           2   2.7592614917610520E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0634468653425957     
 Born           1   1.8971423218023416E-002
 Born           2   5.2710743053975698E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4714724764909679     
 Born           1   1.8155742565296597E-002
 Born           2   4.8790256616041546E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2781690959602063     
 Born           1   1.8155742565285699E-002
 Born           2   4.8790256616436351E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9465305521172653     
 Born           1   1.8155742565295160E-002
 Born           2   4.8790256611692994E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4750583862790858     
 Born           1   1.8971423218021727E-002
 Born           2   5.2710743055945070E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5537877155867696     
 Born           1   1.8155742565291583E-002
 Born           2   4.8790256608654748E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9465305521158145     
 Born           1   1.8155742565289831E-002
 Born           2   4.8790256610705807E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5538417798319983     
 Born           1   1.8971423218022417E-002
 Born           2   5.2710743055007689E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4714724764911271     
 Born           1   1.8155742565300753E-002
 Born           2   4.8790256608853719E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9465305521174567     
 Born           1   1.8155742565289266E-002
 Born           2   4.8790256612241593E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2781690959599354     
 Born           1   1.8155742565296250E-002
 Born           2   4.8790256612712130E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4750583862791622     
 Born           1   1.8971423218028929E-002
 Born           2   5.2710743051755571E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.927459844050233     
 Born           1   1.3139640464329532E-002
 Born           2   2.7258570370865974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2195601412904251     
 Born           1   1.8551431297023028E-002
 Born           2   5.2372687903506794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4090529947580790     
 Born           1   1.7739936824782136E-002
 Born           2   4.8456376707105164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2240613675595411     
 Born           1   1.7739936824767332E-002
 Born           2   4.8456376708534156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8216625644871143     
 Born           1   1.7739936824778719E-002
 Born           2   4.8456376714640790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4126098804459357     
 Born           1   1.8551431297021671E-002
 Born           2   5.2372687907164926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4456036223222890     
 Born           1   1.7739936824771426E-002
 Born           2   4.8456376711496197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8216625644857101     
 Born           1   1.7739936824769893E-002
 Born           2   4.8456376707977168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4456575086888344     
 Born           1   1.8551431297027056E-002
 Born           2   5.2372687904823802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4090529947582269     
 Born           1   1.7739936824781723E-002
 Born           2   4.8456376710311476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8216625644873088     
 Born           1   1.7739936824770007E-002
 Born           2   4.8456376710290991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2240613675592626     
 Born           1   1.7739936824782712E-002
 Born           2   4.8456376703995862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4126098804460197     
 Born           1   1.8551431297026116E-002
 Born           2   5.2372687903454536E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.21671642351964     
 Born           1   1.3139640464329532E-002
 Born           2   2.7258570370865974E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2195601412904251     
 Born           1   1.8551431297023028E-002
 Born           2   5.2372687903506794E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4090529947580790     
 Born           1   1.7739936824782136E-002
 Born           2   4.8456376707105164E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2240613675595411     
 Born           1   1.7739936824767332E-002
 Born           2   4.8456376708534156E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8216625644871143     
 Born           1   1.7739936824778719E-002
 Born           2   4.8456376714640790E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4126098804459357     
 Born           1   1.8551431297021671E-002
 Born           2   5.2372687907164926E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4456036223222890     
 Born           1   1.7739936824771426E-002
 Born           2   4.8456376711496197E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8216625644857101     
 Born           1   1.7739936824769893E-002
 Born           2   4.8456376707977168E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4456575086888344     
 Born           1   1.8551431297027056E-002
 Born           2   5.2372687904823802E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4090529947582269     
 Born           1   1.7739936824781723E-002
 Born           2   4.8456376710311476E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8216625644873088     
 Born           1   1.7739936824770007E-002
 Born           2   4.8456376710290991E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2240613675592626     
 Born           1   1.7739936824782712E-002
 Born           2   4.8456376703995862E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4126098804460197     
 Born           1   1.8551431297026116E-002
 Born           2   5.2372687903454536E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.170529287714345     
 Born           1   1.3907825821176192E-002
 Born           2   2.9296271983998504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4064238277926107     
 Born           1   1.9808068681219926E-002
 Born           2   5.6578704315031704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4681039953412871     
 Born           1   1.8927621895795693E-002
 Born           2   5.2335831051410596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2755295017508117     
 Born           1   1.8927621895786517E-002
 Born           2   5.2335831053429428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9401004655833400     
 Born           1   1.8927621895795357E-002
 Born           2   5.2335831060306645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4719967417222763     
 Born           1   1.9808068681220856E-002
 Born           2   5.6578704316431362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5483185011810714     
 Born           1   1.8927621895785816E-002
 Born           2   5.2335831058932357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9401004655818386     
 Born           1   1.8927621895784438E-002
 Born           2   5.2335831058030972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5483778555178480     
 Born           1   1.9808068681218934E-002
 Born           2   5.6578704316104847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4681039953414361     
 Born           1   1.8927621895792394E-002
 Born           2   5.2335831059360983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9401004655835186     
 Born           1   1.8927621895785715E-002
 Born           2   5.2335831051339947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2755295017504900     
 Born           1   1.8927621895798205E-002
 Born           2   5.2335831048782578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4719967417223609     
 Born           1   1.9808068681220318E-002
 Born           2   5.6578704313140402E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.05178544262651     
 Born           1   1.3907825821176192E-002
 Born           2   2.9296271983998504E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4064238277926107     
 Born           1   1.9808068681219926E-002
 Born           2   5.6578704315031704E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4681039953412871     
 Born           1   1.8927621895795693E-002
 Born           2   5.2335831051410596E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2755295017508117     
 Born           1   1.8927621895786517E-002
 Born           2   5.2335831053429428E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9401004655833400     
 Born           1   1.8927621895795357E-002
 Born           2   5.2335831060306645E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4719967417222763     
 Born           1   1.9808068681220856E-002
 Born           2   5.6578704316431362E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5483185011810714     
 Born           1   1.8927621895785816E-002
 Born           2   5.2335831058932357E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9401004655818386     
 Born           1   1.8927621895784438E-002
 Born           2   5.2335831058030972E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5483778555178480     
 Born           1   1.9808068681218934E-002
 Born           2   5.6578704316104847E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4681039953414361     
 Born           1   1.8927621895792394E-002
 Born           2   5.2335831059360983E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9401004655835186     
 Born           1   1.8927621895785715E-002
 Born           2   5.2335831051339947E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2755295017504900     
 Born           1   1.8927621895798205E-002
 Born           2   5.2335831048782578E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4719967417223609     
 Born           1   1.9808068681220318E-002
 Born           2   5.6578704313140402E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.576391411404686     
 Born           1   1.4740453778631884E-002
 Born           2   3.1470429903536850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8018401067178536     
 Born           1   2.1172878941256971E-002
 Born           2   6.1092855908794798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5340700628115349     
 Born           1   2.0218553269709623E-002
 Born           2   5.6500495145808792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3330148686468135     
 Born           1   2.0218553269699239E-002
 Born           2   5.6500495150941012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0723970041376454     
 Born           1   2.0218553269709966E-002
 Born           2   5.6500495148619288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5383271602588022     
 Born           1   2.1172878941257887E-002
 Born           2   6.1092855913099270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6630488170474140     
 Born           1   2.0218553269699954E-002
 Born           2   5.6500495152622989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0723970041360520     
 Born           1   2.0218553269701841E-002
 Born           2   5.6500495151469147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6631140929067416     
 Born           1   2.1172878941256766E-002
 Born           2   6.1092855909781340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5340700628116926     
 Born           1   2.0218553269707153E-002
 Born           2   5.6500495159104723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0723970041378679     
 Born           1   2.0218553269701178E-002
 Born           2   5.6500495149802708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3330148686464549     
 Born           1   2.0218553269708901E-002
 Born           2   5.6500495150758223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5383271602589141     
 Born           1   2.1172878941248911E-002
 Born           2   6.1092855912172969E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.91182264391983     
 Born           1   1.4740453778631884E-002
 Born           2   3.1470429903536850E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8018401067178536     
 Born           1   2.1172878941256971E-002
 Born           2   6.1092855908794798E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5340700628115349     
 Born           1   2.0218553269709623E-002
 Born           2   5.6500495145808792E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3330148686468135     
 Born           1   2.0218553269699239E-002
 Born           2   5.6500495150941012E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0723970041376454     
 Born           1   2.0218553269709966E-002
 Born           2   5.6500495148619288E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5383271602588022     
 Born           1   2.1172878941257887E-002
 Born           2   6.1092855913099270E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6630488170474140     
 Born           1   2.0218553269699954E-002
 Born           2   5.6500495152622989E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0723970041360520     
 Born           1   2.0218553269701841E-002
 Born           2   5.6500495151469147E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6631140929067416     
 Born           1   2.1172878941256766E-002
 Born           2   6.1092855909781340E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5340700628116926     
 Born           1   2.0218553269707153E-002
 Born           2   5.6500495159104723E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0723970041378679     
 Born           1   2.0218553269701178E-002
 Born           2   5.6500495149802708E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3330148686464549     
 Born           1   2.0218553269708901E-002
 Born           2   5.6500495150758223E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5383271602589141     
 Born           1   2.1172878941248911E-002
 Born           2   6.1092855912172969E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.729359597469077     
 Born           1   1.5596527371375289E-002
 Born           2   3.3675506692578566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3623942034585586     
 Born           1   2.2581885818428810E-002
 Born           2   6.5706103197944816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6039420402076821     
 Born           1   2.1552202270172734E-002
 Born           2   6.0757451493355643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3938941258012598     
 Born           1   2.1552202270164144E-002
 Born           2   6.0757451491451987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2125160907139874     
 Born           1   2.1552202270174136E-002
 Born           2   6.0757451495608086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6085742069083202     
 Born           1   2.2581885818421455E-002
 Born           2   6.5706103200335034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7845596052093473     
 Born           1   2.1552202270167280E-002
 Born           2   6.0757451481401487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2125160907122514     
 Born           1   2.1552202270172471E-002
 Born           2   6.0757451486418124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7846309660884554     
 Born           1   2.2581885818421518E-002
 Born           2   6.5706103203869412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6039420402078233     
 Born           1   2.1552202270174115E-002
 Born           2   6.0757451483453489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2125160907141663     
 Born           1   2.1552202270164491E-002
 Born           2   6.0757451485123330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3938941258008644     
 Born           1   2.1552202270170143E-002
 Born           2   6.0757451492810892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6085742069084223     
 Born           1   2.2581885818429494E-002
 Born           2   6.5706103189375431E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.77876100985992     
 Born           1   1.5596527371375289E-002
 Born           2   3.3675506692578566E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3623942034585586     
 Born           1   2.2581885818428810E-002
 Born           2   6.5706103197944816E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6039420402076821     
 Born           1   2.1552202270172734E-002
 Born           2   6.0757451493355643E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3938941258012598     
 Born           1   2.1552202270164144E-002
 Born           2   6.0757451491451987E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2125160907139874     
 Born           1   2.1552202270174136E-002
 Born           2   6.0757451495608086E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6085742069083202     
 Born           1   2.2581885818421455E-002
 Born           2   6.5706103200335034E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7845596052093473     
 Born           1   2.1552202270167280E-002
 Born           2   6.0757451481401487E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2125160907122514     
 Born           1   2.1552202270172471E-002
 Born           2   6.0757451486418124E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7846309660884554     
 Born           1   2.2581885818421518E-002
 Born           2   6.5706103203869412E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6039420402078233     
 Born           1   2.1552202270174115E-002
 Born           2   6.0757451483453489E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2125160907141663     
 Born           1   2.1552202270164491E-002
 Born           2   6.0757451485123330E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3938941258008644     
 Born           1   2.1552202270170143E-002
 Born           2   6.0757451492810892E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6085742069084223     
 Born           1   2.2581885818429494E-002
 Born           2   6.5706103189375431E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.280427851814025     
 Born           1   1.6402341706132306E-002
 Born           2   3.5727689469780990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.963883494200667     
 Born           1   2.3916084253106523E-002
 Born           2   7.0038086676437101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6716097990083538     
 Born           1   2.2815772326415622E-002
 Born           2   6.4755536080101330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4528441205006022     
 Born           1   2.2815772326398483E-002
 Born           2   6.4755536078649258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3482053053875580     
 Born           1   2.2815772326411594E-002
 Born           2   6.4755536070401827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6765955979700005     
 Born           1   2.3916084253101311E-002
 Born           2   7.0038086681183576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9022258337707250     
 Born           1   2.2815772326406081E-002
 Born           2   6.4755536078739978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3482053053857390     
 Born           1   2.2815772326406886E-002
 Born           2   6.4755536078342550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9023029220790240     
 Born           1   2.3916084253102352E-002
 Born           2   7.0038086677159491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6716097990084922     
 Born           1   2.2815772326411327E-002
 Born           2   6.4755536082104393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3482053053877578     
 Born           1   2.2815772326399981E-002
 Born           2   6.4755536072541134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4528441205001399     
 Born           1   2.2815772326409772E-002
 Born           2   6.4755536078178429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6765955979701312     
 Born           1   2.3916084253096447E-002
 Born           2   7.0038086678878941E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.50654882332407     
 Born           1   1.6402341706132306E-002
 Born           2   3.5727689469780990E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.963883494200667     
 Born           1   2.3916084253106523E-002
 Born           2   7.0038086676437101E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6716097990083538     
 Born           1   2.2815772326415622E-002
 Born           2   6.4755536080101330E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4528441205006022     
 Born           1   2.2815772326398483E-002
 Born           2   6.4755536078649258E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3482053053875580     
 Born           1   2.2815772326411594E-002
 Born           2   6.4755536070401827E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6765955979700005     
 Born           1   2.3916084253101311E-002
 Born           2   7.0038086681183576E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9022258337707250     
 Born           1   2.2815772326406081E-002
 Born           2   6.4755536078739978E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3482053053857390     
 Born           1   2.2815772326406886E-002
 Born           2   6.4755536078342550E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9023029220790240     
 Born           1   2.3916084253102352E-002
 Born           2   7.0038086677159491E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6716097990084922     
 Born           1   2.2815772326411327E-002
 Born           2   6.4755536082104393E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3482053053877578     
 Born           1   2.2815772326399981E-002
 Born           2   6.4755536072541134E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4528441205001399     
 Born           1   2.2815772326409772E-002
 Born           2   6.4755536078178429E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6765955979701312     
 Born           1   2.3916084253096447E-002
 Born           2   7.0038086678878941E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.497645493029296     
 Born           1   1.7051668430357693E-002
 Born           2   3.7366396115789693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.379701905496191     
 Born           1   2.4999000648411530E-002
 Born           2   7.3530944090748093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7276005353268133     
 Born           1   2.3841843030604149E-002
 Born           2   6.7979596757766460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5016149622892094     
 Born           1   2.3841843030591704E-002
 Born           2   6.7979596755042999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4604722888817032     
 Born           1   2.3841843030594046E-002
 Born           2   6.7979596764085367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7328717899945032     
 Born           1   2.4999000648405288E-002
 Born           2   7.3530944090556988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9995786891327327     
 Born           1   2.3841843030591236E-002
 Born           2   6.7979596750823677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4604722888798056     
 Born           1   2.3841843030588259E-002
 Born           2   6.7979596754886982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9996603931854309     
 Born           1   2.4999000648410871E-002
 Born           2   7.3530944097810585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7276005353269464     
 Born           1   2.3841843030603969E-002
 Born           2   6.7979596748352197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4604722888819341     
 Born           1   2.3841843030592565E-002
 Born           2   6.7979596746133689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5016149622887125     
 Born           1   2.3841843030606824E-002
 Born           2   6.7979596756956548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7328717899946389     
 Born           1   2.4999000648406100E-002
 Born           2   7.3530944095733986E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.58536199810180     
 Born           1   1.7051668430357693E-002
 Born           2   3.7366396115789693E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.379701905496191     
 Born           1   2.4999000648411530E-002
 Born           2   7.3530944090748093E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7276005353268133     
 Born           1   2.3841843030604149E-002
 Born           2   6.7979596757766460E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5016149622892094     
 Born           1   2.3841843030591704E-002
 Born           2   6.7979596755042999E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4604722888817032     
 Born           1   2.3841843030594046E-002
 Born           2   6.7979596764085367E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7328717899945032     
 Born           1   2.4999000648405288E-002
 Born           2   7.3530944090556988E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9995786891327327     
 Born           1   2.3841843030591236E-002
 Born           2   6.7979596750823677E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4604722888798056     
 Born           1   2.3841843030588259E-002
 Born           2   6.7979596754886982E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9996603931854309     
 Born           1   2.4999000648410871E-002
 Born           2   7.3530944097810585E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7276005353269464     
 Born           1   2.3841843030603969E-002
 Born           2   6.7979596748352197E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4604722888819341     
 Born           1   2.3841843030592565E-002
 Born           2   6.7979596746133689E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5016149622887125     
 Born           1   2.3841843030606824E-002
 Born           2   6.7979596756956548E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7328717899946389     
 Born           1   2.4999000648406100E-002
 Born           2   7.3530944095733986E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.290954598989941     
 Born           1   1.7426886987255169E-002
 Born           2   3.8305957167628028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.315796425162223     
 Born           1   2.5630441972820567E-002
 Born           2   7.5555907705776134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7608725119967876     
 Born           1   2.4440387773001972E-002
 Born           2   6.9848926412116981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5305924560061768     
 Born           1   2.4440387772995068E-002
 Born           2   6.9848926411801194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5271813640205085     
 Born           1   2.4440387773014945E-002
 Born           2   6.9848926410699712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7663088562947216     
 Born           1   2.5630441972809961E-002
 Born           2   7.5555907719962730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0574243836005168     
 Born           1   2.4440387773003277E-002
 Born           2   6.9848926401575243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5271813640185403     
 Born           1   2.4440387772998506E-002
 Born           2   6.9848926405118538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0575087523362638     
 Born           1   2.5630441972806037E-002
 Born           2   7.5555907720937468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7608725119969166     
 Born           1   2.4440387773013997E-002
 Born           2   6.9848926390892667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5271813640207146     
 Born           1   2.4440387772994891E-002
 Born           2   6.9848926406024524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5305924560056665     
 Born           1   2.4440387773002253E-002
 Born           2   6.9848926401573576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7663088562948512     
 Born           1   2.5630441972815901E-002
 Born           2   7.5555907710670508E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.13390046744541     
 Born           1   1.7426886987255169E-002
 Born           2   3.8305957167628028E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.315796425162223     
 Born           1   2.5630441972820567E-002
 Born           2   7.5555907705776134E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7608725119967876     
 Born           1   2.4440387773001972E-002
 Born           2   6.9848926412116981E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5305924560061768     
 Born           1   2.4440387772995068E-002
 Born           2   6.9848926411801194E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5271813640205085     
 Born           1   2.4440387773014945E-002
 Born           2   6.9848926410699712E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7663088562947216     
 Born           1   2.5630441972809961E-002
 Born           2   7.5555907719962730E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0574243836005168     
 Born           1   2.4440387773003277E-002
 Born           2   6.9848926401575243E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5271813640185403     
 Born           1   2.4440387772998506E-002
 Born           2   6.9848926405118538E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0575087523362638     
 Born           1   2.5630441972806037E-002
 Born           2   7.5555907720937468E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7608725119969166     
 Born           1   2.4440387773013997E-002
 Born           2   6.9848926390892667E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5271813640207146     
 Born           1   2.4440387772994891E-002
 Born           2   6.9848926406024524E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5305924560056665     
 Born           1   2.4440387773002253E-002
 Born           2   6.9848926401573576E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7663088562948512     
 Born           1   2.5630441972815901E-002
 Born           2   7.5555907710670508E-005
 end RHOVAL
10.11.2023 12:14:24:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:24:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71440132
          p =  0.74758819
          d =  9.54983560
          ns   9.54983560
          -------------------
          TOT 11.00791133
   ==========================
      2   s =  0.71061663
          p =  0.70405968
          d =  9.54143745
          ns   9.54143745
          -------------------
          TOT 10.95207773
   ==========================
      3   s =  0.71061250
          p =  0.70405889
          d =  9.54143767
          ns   9.54143767
          -------------------
          TOT 10.95207328
   ==========================
      4   s =  0.71061250
          p =  0.70405889
          d =  9.54143767
          ns   9.54143767
          -------------------
          TOT 10.95207328
   ==========================
      5   s =  0.71061250
          p =  0.70405889
          d =  9.54143767
          ns   9.54143767
          -------------------
          TOT 10.95207328
   ==========================
      6   s =  0.71061663
          p =  0.70405968
          d =  9.54143745
          ns   9.54143745
          -------------------
          TOT 10.95207773
   ==========================
      7   s =  0.71061250
          p =  0.70405889
          d =  9.54143767
          ns   9.54143767
          -------------------
          TOT 10.95207328
   ==========================
      8   s =  0.71061250
          p =  0.70405889
          d =  9.54143767
          ns   9.54143767
          -------------------
          TOT 10.95207328
   ==========================
      9   s =  0.71061663
          p =  0.70405968
          d =  9.54143745
          ns   9.54143745
          -------------------
          TOT 10.95207773
   ==========================
     10   s =  0.71061250
          p =  0.70405889
          d =  9.54143767
          ns   9.54143767
          -------------------
          TOT 10.95207328
   ==========================
     11   s =  0.71061250
          p =  0.70405889
          d =  9.54143767
          ns   9.54143767
          -------------------
          TOT 10.95207328
   ==========================
     12   s =  0.71061250
          p =  0.70405889
          d =  9.54143767
          ns   9.54143767
          -------------------
          TOT 10.95207328
   ==========================
     13   s =  0.71061663
          p =  0.70405968
          d =  9.54143745
          ns   9.54143745
          -------------------
          TOT 10.95207773

############################################

10.11.2023 12:14:24:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:24:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:14:24:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:24:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.007911
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =     0.007911

  Atom    2 charge in wigner seitz cell =   28.952078
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047922

  Atom    3 charge in wigner seitz cell =   28.952073
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047927

  Atom    4 charge in wigner seitz cell =   28.952073
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047927

  Atom    5 charge in wigner seitz cell =   28.952073
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047927

  Atom    6 charge in wigner seitz cell =   28.952078
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047922

  Atom    7 charge in wigner seitz cell =   28.952073
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047927

  Atom    8 charge in wigner seitz cell =   28.952073
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047927

  Atom    9 charge in wigner seitz cell =   28.952078
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047922

  Atom   10 charge in wigner seitz cell =   28.952073
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047927

  Atom   11 charge in wigner seitz cell =   28.952073
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047927

  Atom   12 charge in wigner seitz cell =   28.952073
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047927

  Atom   13 charge in wigner seitz cell =   28.952078
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   4 charge neutrality in unit cell =    -0.047922

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:14:24:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:24:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:24:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:24:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:14:24:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:24:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:24:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:24:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:14:25:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:25:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:25:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:25:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:25:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:25:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  7.6398D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.8357D-02
      rms-error for atom  2 :v+ + v- =  7.0914D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.8510D-02
      rms-error for atom  3 :v+ + v- =  7.0900D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.8510D-02
      rms-error for atom  4 :v+ + v- =  7.0900D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.8510D-02
      rms-error for atom  5 :v+ + v- =  7.0900D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.8510D-02
      rms-error for atom  6 :v+ + v- =  7.0914D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.8510D-02
      rms-error for atom  7 :v+ + v- =  7.0900D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.8510D-02
      rms-error for atom  8 :v+ + v- =  7.0900D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.8510D-02
      rms-error for atom  9 :v+ + v- =  7.0914D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.8510D-02
      rms-error for atom 10 :v+ + v- =  7.0900D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.8510D-02
      rms-error for atom 11 :v+ + v- =  7.0900D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.8510D-02
      rms-error for atom 12 :v+ + v- =  7.0900D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.8510D-02
      rms-error for atom 13 :v+ + v- =  7.0914D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.8510D-02
      ITERATION   4 average rms-error : v+ + v- =  2.9377D-02
10.11.2023 12:14:25:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:25:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   7.9665896457069322E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.0698249612883418E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.0141234993227142E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.2213283250194270E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms   9.9137216162738598E-018
 cutting pot. ispin           1 iatom           1 ilm           7 rms   2.1235842008134970E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   9.0086790997277066E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.3545709976308537E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.1282566068437958E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   3.3451591963958792E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   8.7094173459742810E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.1443114508349201E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.5880763593807944E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   7.3810594849369243E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   2.1297331955922819E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.4441275106654599E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   4.3311295760798891E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   7.2250678389604931E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   5.0680938531303203E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.7892349393990822E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3047385272825090E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   8.9693503251449208E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.7941599773361782E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.6617478833301094E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.4448175230353543E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.3096877466077258E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   2.5401430025233247E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.1362126358947112E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.3288012331434747E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.2743260926071056E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6196052977503150E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.6975398794015877E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6196052977477351E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.7032232103175808E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.3288012331486691E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.6975309350802976E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   4.2470624630018419E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5231188935760427E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.3896283957523717E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   9.9454856289312277E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.2467930647637218E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.5427738150953427E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   6.1836309670227081E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.3049365285280296E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.4844930358147874E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1548735719763674E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.6607859522966958E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4652643388663808E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.4312780113599048E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   7.7963350836265226E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   8.0502455224839080E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7948203584889736E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.1498606941458444E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.1262116819997821E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7754636434165860E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.7796255987411449E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   4.4782071877539170E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.3158652534661928E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   2.1860265889315515E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.3841130643844526E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5123862830917361E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4247445881986168E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.0587469162960937E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   5.5619420530532309E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.6607859518821126E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1548735719778528E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   4.3121874293429743E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4652643388678813E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7754636434173260E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   5.5734784803285594E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.1498606941464158E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7948203584887671E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   2.0062497271594208E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.1262116820052812E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.5357029183792025E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.2342859414230503E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4247445881942618E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   5.8161710215442257E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.3841130652476205E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.6543342744566167E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5123862830922379E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   4.3262821013627817E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   4.7534092808187828E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.4489603855748507E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   3.9668251537867576E-018
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1548735719784090E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.6607859522976775E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4652643388648911E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   7.0150557846631708E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.5504224507870540E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   6.0693643038980453E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7948203584892213E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.1498606941476431E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.1262116819998146E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7754636434175380E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.8622102560225552E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   4.9725603217233334E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.5792222730406231E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.8882838916916594E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.3841130643837933E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5123862830913575E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4247445881987710E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.3988993793450148E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.6617478833304834E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.3428274699936168E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.3096877466090647E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.1772896488084606E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.3854618674470737E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.3288012331430741E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.5623409087649774E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6196052977502152E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   4.1748297793065665E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6196052977484843E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.4892263928712285E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.3288012331493560E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7586121959927018E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.0258517531137901E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5231188935760582E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.4984951645493388E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   8.9623478495064985E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.8031180893877861E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.1364493268917915E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.5942994272093075E-015
 cutting pot. ispin           1 iatom           7 ilm           5 rms   3.4608339625888092E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.6607859518824167E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1548735719789630E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.0827923755957546E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4652643388676233E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7754636434176106E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.2377308570556754E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.1498606941473260E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7948203584880081E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.1456757250289122E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.1262116820053397E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.5012743757979967E-016
 cutting pot. ispin           1 iatom           7 ilm          17 rms   6.5861832786709799E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4247445881943673E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   4.6077213235547649E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.3841130652473190E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.3232232670555333E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5123862830921668E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.1950401558912435E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.2240481156260265E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   5.3468823448059528E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.6607859518820432E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1548735719766639E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   3.9727811942699684E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4652643388693135E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7754636434170907E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   7.3666988047658576E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.1498606941462049E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7948203584889432E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.3309264386688170E-016
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.1262116820053061E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.3468078215846953E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   1.8126905783730575E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4247445881942513E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   5.6246825212661425E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.3841130652480596E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.7712391618415866E-017
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5123862830925821E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   3.9871189422447509E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.6902013034101206E-015
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.6617478833303598E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.0884090987243777E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.3096877466078125E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.3492880211108277E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   3.0704993147532051E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.3288012331436422E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.0719448933034967E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6196052977502532E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.8985788586229964E-016
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6196052977476522E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.0382659042547838E-016
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.3288012331478831E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7306087727930490E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   5.0739608830600737E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5231188935760747E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   2.0195687563107427E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.4481954860597077E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   9.3003489921358748E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.3815649274367108E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   6.0074609018354995E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.2656831686929645E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   3.5120633661634713E-018
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1548735719730904E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.6607859522976504E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4652643388684917E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   5.4794208597727676E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   8.7829877721436688E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.5968718777284499E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7948203584908531E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.1498606941462163E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.1262116820017136E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7754636434164830E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.4038585795129366E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.6960453643398369E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   2.3968049216492974E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.5993776445906116E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.3841130643846498E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5123862830923444E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4247445881986778E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.5790358384463573E-015
 cutting pot. ispin           1 iatom          11 ilm           5 rms   3.7071001076400396E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.6607859518824774E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1548735719784165E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.8382190602410243E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4652643388690512E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7754636434176084E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.0982137837169561E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.1498606941470869E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7948203584883919E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.1102113067784751E-016
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.1262116820054742E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.4616644307550311E-016
 cutting pot. ispin           1 iatom          11 ilm          17 rms   5.8727443776060614E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4247445881943838E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   4.6481481825150435E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.3841130652473400E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.3195667380883371E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5123862830924883E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   3.0515519484848641E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.2446335248166745E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.8535845954684755E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   3.3642752688024049E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1548735719773074E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.6607859522977095E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4652643388701321E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   5.8600189372370254E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   6.4631124907686672E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.4545364104902195E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7948203584896279E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.1498606941466814E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.1262116820016936E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7754636434172073E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.4017862049123764E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   3.4298584020044038E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.9085585677235783E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.7874238431081362E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.3841130643838367E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5123862830927651E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4247445881987670E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.4098099595580455E-015
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.6617478833307442E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.0742794416689467E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.3096877466092154E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.3010836091559156E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   7.2173419640935055E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.3288012331433717E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.2824797079128639E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6196052977500542E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.5808355950297880E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6196052977484594E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.0479886689348136E-016
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.3288012331486052E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7953270453468825E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   4.9687905104527097E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5231188935760798E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.9086934325846656E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   6.3092365862675901E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   6.3094093594397712E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.2625939880465567E-017
10.11.2023 12:14:25:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:25:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:25:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:25:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.20652532 p =  -429.09244639

       valence  contribution :  s =    -0.29172999 p =    -0.20727036
                                d =    -1.86236932
                                ns      0.00129554
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.65904584
                                   band energy per atom :   -2.3600741288

     coulomb  contribution :   0   1423.77577393  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00001306
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.77578698

     ex.-cor. contribution :   0   -130.11495591  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00196353
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11299238

     eff. pot. contribution     :  -2703.47040183
     total double counting contribution                 :  -1409.80760723

   Total contribution of atom  1 = -3309.46665307
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.17278863 p =  -429.02331025

       valence  contribution :  s =    -0.27738621 p =    -0.19028716
                                d =    -1.79824373
                                ns      0.00137980
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.46063618
                                   band energy per atom :   -2.2645373042

     coulomb  contribution :   0   1423.01197147  1     -0.00010431
                               2      0.00000406  3     -0.00000090
                               4      0.00001169
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01188202

     ex.-cor. contribution :   0   -130.07739018  1     -0.00006975
                               2     -0.00000535  3     -0.00000057
                               4      0.00199537
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07547048

     eff. pot. contribution     :  -2702.89225165
     total double counting contribution                 :  -1409.95584010

   Total contribution of atom  2 = -3309.41647628
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.17279582 p =  -429.02332572

       valence  contribution :  s =    -0.27738417 p =    -0.19029013
                                d =    -1.79825572
                                ns      0.00137974
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.46067183
                                   band energy per atom :   -2.2645502808

     coulomb  contribution :   0   1423.01186609  1     -0.00010430
                               2      0.00000406  3     -0.00000090
                               4      0.00001170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01177665

     ex.-cor. contribution :   0   -130.07738609  1     -0.00006972
                               2     -0.00000534  3     -0.00000057
                               4      0.00199525
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07546647

     eff. pot. contribution     :  -2702.89210527
     total double counting contribution                 :  -1409.95579509

   Total contribution of atom  3 = -3309.41646692
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.17279582 p =  -429.02332572

       valence  contribution :  s =    -0.27738417 p =    -0.19029013
                                d =    -1.79825572
                                ns      0.00137974
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.46067183
                                   band energy per atom :   -2.2645502808

     coulomb  contribution :   0   1423.01186609  1     -0.00010430
                               2      0.00000406  3     -0.00000090
                               4      0.00001170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01177665

     ex.-cor. contribution :   0   -130.07738609  1     -0.00006972
                               2     -0.00000534  3     -0.00000057
                               4      0.00199525
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07546647

     eff. pot. contribution     :  -2702.89210527
     total double counting contribution                 :  -1409.95579509

   Total contribution of atom  4 = -3309.41646692
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.17279582 p =  -429.02332572

       valence  contribution :  s =    -0.27738417 p =    -0.19029013
                                d =    -1.79825572
                                ns      0.00137974
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.46067183
                                   band energy per atom :   -2.2645502808

     coulomb  contribution :   0   1423.01186609  1     -0.00010430
                               2      0.00000406  3     -0.00000090
                               4      0.00001170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01177665

     ex.-cor. contribution :   0   -130.07738609  1     -0.00006972
                               2     -0.00000534  3     -0.00000057
                               4      0.00199525
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07546647

     eff. pot. contribution     :  -2702.89210527
     total double counting contribution                 :  -1409.95579509

   Total contribution of atom  5 = -3309.41646692
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.17278863 p =  -429.02331025

       valence  contribution :  s =    -0.27738621 p =    -0.19028716
                                d =    -1.79824373
                                ns      0.00137980
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.46063618
                                   band energy per atom :   -2.2645373042

     coulomb  contribution :   0   1423.01197147  1     -0.00010431
                               2      0.00000406  3     -0.00000090
                               4      0.00001169
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01188202

     ex.-cor. contribution :   0   -130.07739018  1     -0.00006975
                               2     -0.00000535  3     -0.00000057
                               4      0.00199537
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07547048

     eff. pot. contribution     :  -2702.89225165
     total double counting contribution                 :  -1409.95584010

   Total contribution of atom  6 = -3309.41647628
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.17279582 p =  -429.02332572

       valence  contribution :  s =    -0.27738417 p =    -0.19029013
                                d =    -1.79825572
                                ns      0.00137974
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.46067183
                                   band energy per atom :   -2.2645502808

     coulomb  contribution :   0   1423.01186609  1     -0.00010430
                               2      0.00000406  3     -0.00000090
                               4      0.00001170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01177665

     ex.-cor. contribution :   0   -130.07738609  1     -0.00006972
                               2     -0.00000534  3     -0.00000057
                               4      0.00199525
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07546647

     eff. pot. contribution     :  -2702.89210527
     total double counting contribution                 :  -1409.95579509

   Total contribution of atom  7 = -3309.41646692
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.17279582 p =  -429.02332572

       valence  contribution :  s =    -0.27738417 p =    -0.19029013
                                d =    -1.79825572
                                ns      0.00137974
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.46067183
                                   band energy per atom :   -2.2645502808

     coulomb  contribution :   0   1423.01186609  1     -0.00010430
                               2      0.00000406  3     -0.00000090
                               4      0.00001170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01177665

     ex.-cor. contribution :   0   -130.07738609  1     -0.00006972
                               2     -0.00000534  3     -0.00000057
                               4      0.00199525
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07546647

     eff. pot. contribution     :  -2702.89210527
     total double counting contribution                 :  -1409.95579509

   Total contribution of atom  8 = -3309.41646692
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.17278863 p =  -429.02331025

       valence  contribution :  s =    -0.27738621 p =    -0.19028716
                                d =    -1.79824373
                                ns      0.00137980
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.46063618
                                   band energy per atom :   -2.2645373042

     coulomb  contribution :   0   1423.01197147  1     -0.00010431
                               2      0.00000406  3     -0.00000090
                               4      0.00001169
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01188202

     ex.-cor. contribution :   0   -130.07739018  1     -0.00006975
                               2     -0.00000535  3     -0.00000057
                               4      0.00199537
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07547048

     eff. pot. contribution     :  -2702.89225165
     total double counting contribution                 :  -1409.95584010

   Total contribution of atom  9 = -3309.41647628
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.17279582 p =  -429.02332572

       valence  contribution :  s =    -0.27738417 p =    -0.19029013
                                d =    -1.79825572
                                ns      0.00137974
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.46067183
                                   band energy per atom :   -2.2645502808

     coulomb  contribution :   0   1423.01186609  1     -0.00010430
                               2      0.00000406  3     -0.00000090
                               4      0.00001170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01177665

     ex.-cor. contribution :   0   -130.07738609  1     -0.00006972
                               2     -0.00000534  3     -0.00000057
                               4      0.00199525
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07546647

     eff. pot. contribution     :  -2702.89210527
     total double counting contribution                 :  -1409.95579509

   Total contribution of atom 10 = -3309.41646692
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.17279582 p =  -429.02332572

       valence  contribution :  s =    -0.27738417 p =    -0.19029013
                                d =    -1.79825572
                                ns      0.00137974
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.46067183
                                   band energy per atom :   -2.2645502808

     coulomb  contribution :   0   1423.01186609  1     -0.00010430
                               2      0.00000406  3     -0.00000090
                               4      0.00001170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01177665

     ex.-cor. contribution :   0   -130.07738609  1     -0.00006972
                               2     -0.00000534  3     -0.00000057
                               4      0.00199525
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07546647

     eff. pot. contribution     :  -2702.89210527
     total double counting contribution                 :  -1409.95579509

   Total contribution of atom 11 = -3309.41646692
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.17279582 p =  -429.02332572

       valence  contribution :  s =    -0.27738417 p =    -0.19029013
                                d =    -1.79825572
                                ns      0.00137974
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.46067183
                                   band energy per atom :   -2.2645502808

     coulomb  contribution :   0   1423.01186609  1     -0.00010430
                               2      0.00000406  3     -0.00000090
                               4      0.00001170
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01177665

     ex.-cor. contribution :   0   -130.07738609  1     -0.00006972
                               2     -0.00000534  3     -0.00000057
                               4      0.00199525
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07546647

     eff. pot. contribution     :  -2702.89210527
     total double counting contribution                 :  -1409.95579509

   Total contribution of atom 12 = -3309.41646692
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.17278863 p =  -429.02331025

       valence  contribution :  s =    -0.27738621 p =    -0.19028716
                                d =    -1.79824373
                                ns      0.00137980
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.46063618
                                   band energy per atom :   -2.2645373042

     coulomb  contribution :   0   1423.01197147  1     -0.00010431
                               2      0.00000406  3     -0.00000090
                               4      0.00001169
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.01188202

     ex.-cor. contribution :   0   -130.07739018  1     -0.00006975
                               2     -0.00000535  3     -0.00000057
                               4      0.00199537
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07547048

     eff. pot. contribution     :  -2702.89225165
     total double counting contribution                 :  -1409.95584010

   Total contribution of atom 13 = -3309.41647628
                                   sum of band energies :  -29.5346255922
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46429360
                                eV  :  -585355.04468587
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:14:25:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            5
10.11.2023 12:14:25:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.4545057268544     
 Born           1   2.0676921212542491E-002
 Born           2   3.0080879951095872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7259291233695579     
 Born           1   2.5955060827697333E-002
 Born           2   5.0072062622229408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9029193823652566     
 Born           1   2.5150101345715929E-002
 Born           2   4.6936117321567506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9026543199780046     
 Born           1   2.5150101345719905E-002
 Born           2   4.6936117343416111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8025300572890366     
 Born           1   2.5150101345742595E-002
 Born           2   4.6936117327580437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9028888312044345     
 Born           1   2.5955060827711287E-002
 Born           2   5.0072062618678761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8055431670195068     
 Born           1   2.5150101345726702E-002
 Born           2   4.6936117305729074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8052781046325652     
 Born           1   2.5150101345729221E-002
 Born           2   4.6936117331335476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8055431511811992     
 Born           1   2.5955060827696986E-002
 Born           2   5.0072062634200280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9029193823654214     
 Born           1   2.5150101345724700E-002
 Born           2   4.6936117344971690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8025300572894567     
 Born           1   2.5150101345711006E-002
 Born           2   4.6936117317773957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9026543199784292     
 Born           1   2.5150101345710524E-002
 Born           2   4.6936117328765599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9028888312044905     
 Born           1   2.5955060827714267E-002
 Born           2   5.0072062626428177E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.2817247719770     
 Born           1   2.0676921212542491E-002
 Born           2   3.0080879951095872E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1345629100312795     
 Born           1   2.5955060827697333E-002
 Born           2   5.0072062622229408E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9029193823652566     
 Born           1   2.5150101345715929E-002
 Born           2   4.6936117321567506E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.9026543199780046     
 Born           1   2.5150101345719905E-002
 Born           2   4.6936117343416111E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8025300572890366     
 Born           1   2.5150101345742595E-002
 Born           2   4.6936117327580437E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9028888312044345     
 Born           1   2.5955060827711287E-002
 Born           2   5.0072062618678761E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.8055431670195068     
 Born           1   2.5150101345726702E-002
 Born           2   4.6936117305729074E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8052781046325652     
 Born           1   2.5150101345729221E-002
 Born           2   4.6936117331335476E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.8055431511811992     
 Born           1   2.5955060827696986E-002
 Born           2   5.0072062634200280E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9029193823654214     
 Born           1   2.5150101345724700E-002
 Born           2   4.6936117344971690E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8025300572894567     
 Born           1   2.5150101345711006E-002
 Born           2   4.6936117317773957E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.9026543199784292     
 Born           1   2.5150101345710524E-002
 Born           2   4.6936117328765599E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9028888312044905     
 Born           1   2.5955060827714267E-002
 Born           2   5.0072062626428177E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.247008782020899     
 Born           1   2.0501816978603035E-002
 Born           2   2.9774220670019882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6475825079015953     
 Born           1   2.5731430848017035E-002
 Born           2   4.9560018975121401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8960007827585796     
 Born           1   2.4934520878577386E-002
 Born           2   4.6457083201331525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8957362539464806     
 Born           1   2.4934520878587850E-002
 Born           2   4.6457083198204971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7887006216955914     
 Born           1   2.4934520878571356E-002
 Born           2   4.6457083211062423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8959703285700029     
 Born           1   2.5731430848031200E-002
 Born           2   4.9560018965718881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7917065982640619     
 Born           1   2.4934520878556132E-002
 Born           2   4.6457083231495805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7914420694510262     
 Born           1   2.4934520878553655E-002
 Born           2   4.6457083222440962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7917065824822753     
 Born           1   2.5731430848043784E-002
 Born           2   4.9560018963921877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8960007827587382     
 Born           1   2.4934520878583444E-002
 Born           2   4.6457083221328394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7887006216960089     
 Born           1   2.4934520878564952E-002
 Born           2   4.6457083207024589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8957362539468980     
 Born           1   2.4934520878576887E-002
 Born           2   4.6457083194410554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8959703285700598     
 Born           1   2.5731430848035277E-002
 Born           2   4.9560018932656075E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.2318457443009     
 Born           1   2.0501816978603035E-002
 Born           2   2.9774220670019882E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0523899466465796     
 Born           1   2.5731430848017035E-002
 Born           2   4.9560018975121401E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8960007827585796     
 Born           1   2.4934520878577386E-002
 Born           2   4.6457083201331525E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8957362539464806     
 Born           1   2.4934520878587850E-002
 Born           2   4.6457083198204971E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7887006216955914     
 Born           1   2.4934520878571356E-002
 Born           2   4.6457083211062423E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8959703285700029     
 Born           1   2.5731430848031200E-002
 Born           2   4.9560018965718881E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7917065982640619     
 Born           1   2.4934520878556132E-002
 Born           2   4.6457083231495805E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7914420694510262     
 Born           1   2.4934520878553655E-002
 Born           2   4.6457083222440962E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7917065824822753     
 Born           1   2.5731430848043784E-002
 Born           2   4.9560018963921877E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8960007827587382     
 Born           1   2.4934520878583444E-002
 Born           2   4.6457083221328394E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7887006216960089     
 Born           1   2.4934520878564952E-002
 Born           2   4.6457083207024589E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8957362539468980     
 Born           1   2.4934520878576887E-002
 Born           2   4.6457083194410554E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8959703285700598     
 Born           1   2.5731430848035277E-002
 Born           2   4.9560018932656075E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.830687571295897     
 Born           1   2.0139127650064873E-002
 Born           2   2.9151742419903637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4857331007495365     
 Born           1   2.5266470029304707E-002
 Born           2   4.8508474316089786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8821506578659908     
 Born           1   2.4486539983553202E-002
 Born           2   4.5474606090915919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8818872043999608     
 Born           1   2.4486539983551443E-002
 Born           2   4.5474606101914065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7610159368043874     
 Born           1   2.4486539983566560E-002
 Born           2   4.5474606099606497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8821203944610958     
 Born           1   2.5266470029285497E-002
 Born           2   4.8508474316322950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7640076144191621     
 Born           1   2.4486539983558785E-002
 Born           2   4.5474606095943696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7637441609497113     
 Born           1   2.4486539983566747E-002
 Born           2   4.5474606092598539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7640075987525270     
 Born           1   2.5266470029282073E-002
 Born           2   4.8508474327582261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8821506578661533     
 Born           1   2.4486539983553025E-002
 Born           2   4.5474606103229521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7610159368048093     
 Born           1   2.4486539983553421E-002
 Born           2   4.5474606088016742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8818872044003827     
 Born           1   2.4486539983557098E-002
 Born           2   4.5474606103235552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8821203944611495     
 Born           1   2.5266470029307070E-002
 Born           2   4.8508474305244193E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.6254248620762     
 Born           1   2.0139127650064873E-002
 Born           2   2.9151742419903637E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8827548797645326     
 Born           1   2.5266470029304707E-002
 Born           2   4.8508474316089786E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8821506578659908     
 Born           1   2.4486539983553202E-002
 Born           2   4.5474606090915919E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8818872043999608     
 Born           1   2.4486539983551443E-002
 Born           2   4.5474606101914065E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7610159368043874     
 Born           1   2.4486539983566560E-002
 Born           2   4.5474606099606497E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8821203944610958     
 Born           1   2.5266470029285497E-002
 Born           2   4.8508474316322950E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7640076144191621     
 Born           1   2.4486539983558785E-002
 Born           2   4.5474606095943696E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7637441609497113     
 Born           1   2.4486539983566747E-002
 Born           2   4.5474606092598539E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7640075987525270     
 Born           1   2.5266470029282073E-002
 Born           2   4.8508474327582261E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8821506578661533     
 Born           1   2.4486539983553025E-002
 Born           2   4.5474606103229521E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7610159368048093     
 Born           1   2.4486539983553421E-002
 Born           2   4.5474606088016742E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8818872044003827     
 Born           1   2.4486539983557098E-002
 Born           2   4.5474606103235552E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8821203944611495     
 Born           1   2.5266470029307070E-002
 Born           2   4.8508474305244193E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.637089291247474     
 Born           1   2.0007403420214943E-002
 Born           2   2.8932112738196671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4306045220301113     
 Born           1   2.5098262841911880E-002
 Born           2   4.8139375179867690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8752843866886844     
 Born           1   2.4324343634918776E-002
 Born           2   4.5129500210968113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8750213574819532     
 Born           1   2.4324343634913148E-002
 Born           2   4.5129500201574972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7472909265324041     
 Born           1   2.4324343634920340E-002
 Born           2   4.5129500193755577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8752542863457387     
 Born           1   2.5098262841911904E-002
 Born           2   4.8139375183198163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7502756592896542     
 Born           1   2.4324343634914741E-002
 Born           2   4.5129500188368515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7500126300785857     
 Born           1   2.4324343634913294E-002
 Born           2   4.5129500184811770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7502756436899265     
 Born           1   2.5098262841913483E-002
 Born           2   4.8139375162168327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8752843866888460     
 Born           1   2.4324343634911073E-002
 Born           2   4.5129500202100634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7472909265328260     
 Born           1   2.4324343634924060E-002
 Born           2   4.5129500206259633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8750213574823746     
 Born           1   2.4324343634933396E-002
 Born           2   4.5129500214282560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8752542863457937     
 Born           1   2.5098262841909861E-002
 Born           2   4.8139375178771671E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.7932614396266     
 Born           1   2.0007403420214943E-002
 Born           2   2.8932112738196671E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8246974437230694     
 Born           1   2.5098262841911880E-002
 Born           2   4.8139375179867690E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8752843866886844     
 Born           1   2.4324343634918776E-002
 Born           2   4.5129500210968113E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8750213574819532     
 Born           1   2.4324343634913148E-002
 Born           2   4.5129500201574972E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7472909265324041     
 Born           1   2.4324343634920340E-002
 Born           2   4.5129500193755577E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8752542863457387     
 Born           1   2.5098262841911904E-002
 Born           2   4.8139375183198163E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7502756592896542     
 Born           1   2.4324343634914741E-002
 Born           2   4.5129500188368515E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7500126300785857     
 Born           1   2.4324343634913294E-002
 Born           2   4.5129500184811770E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7502756436899265     
 Born           1   2.5098262841913483E-002
 Born           2   4.8139375162168327E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8752843866888460     
 Born           1   2.4324343634911073E-002
 Born           2   4.5129500202100634E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7472909265328260     
 Born           1   2.4324343634924060E-002
 Born           2   4.5129500206259633E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8750213574823746     
 Born           1   2.4324343634933396E-002
 Born           2   4.5129500214282560E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8752542863457937     
 Born           1   2.5098262841909861E-002
 Born           2   4.8139375178771671E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.8752843866886160     
 Born           1   2.0021094632141644E-002
 Born           2   2.8980432192090293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4465939499554468     
 Born           1   2.5120057162573012E-002
 Born           2   4.8235376982394799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8668151848134094     
 Born           1   2.4344646071446988E-002
 Born           2   4.5217596178170400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8665523406615816     
 Born           1   2.4344646071439519E-002
 Born           2   4.5217596174961961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7303612127338628     
 Born           1   2.4344646071451686E-002
 Born           2   4.5217596174046691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8667854868407003     
 Born           1   2.5120057162568359E-002
 Born           2   4.8235376977105058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7333378428587274     
 Born           1   2.4344646071429853E-002
 Born           2   4.5217596183291480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7330749987025627     
 Born           1   2.4344646071437263E-002
 Born           2   4.5217596178161117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7333378273650366     
 Born           1   2.5120057162585363E-002
 Born           2   4.8235376971620696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8668151848135657     
 Born           1   2.4344646071433006E-002
 Born           2   4.5217596196020942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7303612127342820     
 Born           1   2.4344646071440153E-002
 Born           2   4.5217596179861661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8665523406619990     
 Born           1   2.4344646071451582E-002
 Born           2   4.5217596167646985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8667854868407567     
 Born           1   2.5120057162582136E-002
 Born           2   4.8235376970879576E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.0200542393143     
 Born           1   2.0021094632141644E-002
 Born           2   2.8980432192090293E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8400859479958074     
 Born           1   2.5120057162573012E-002
 Born           2   4.8235376982394799E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8668151848134094     
 Born           1   2.4344646071446988E-002
 Born           2   4.5217596178170400E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8665523406615816     
 Born           1   2.4344646071439519E-002
 Born           2   4.5217596174961961E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7303612127338628     
 Born           1   2.4344646071451686E-002
 Born           2   4.5217596174046691E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8667854868407003     
 Born           1   2.5120057162568359E-002
 Born           2   4.8235376977105058E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7333378428587274     
 Born           1   2.4344646071429853E-002
 Born           2   4.5217596183291480E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7330749987025627     
 Born           1   2.4344646071437263E-002
 Born           2   4.5217596178161117E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7333378273650366     
 Born           1   2.5120057162585363E-002
 Born           2   4.8235376971620696E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8668151848135657     
 Born           1   2.4344646071433006E-002
 Born           2   4.5217596196020942E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7303612127342820     
 Born           1   2.4344646071440153E-002
 Born           2   4.5217596179861661E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8665523406619990     
 Born           1   2.4344646071451582E-002
 Born           2   4.5217596167646985E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8667854868407567     
 Born           1   2.5120057162582136E-002
 Born           2   4.8235376970879576E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.6775933282374198     
 Born           1   2.0046822924300604E-002
 Born           2   2.9069157284001265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4758168029733074     
 Born           1   2.5160668246378047E-002
 Born           2   4.8411188881886119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8517579560220909     
 Born           1   2.4382523807868921E-002
 Born           2   4.5378974334352625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8514954437158861     
 Born           1   2.4382523807868369E-002
 Born           2   4.5378974308397407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7002622088484571     
 Born           1   2.4382523807870510E-002
 Born           2   4.5378974327681041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8517289718059398     
 Born           1   2.5160668246386034E-002
 Born           2   4.8411188871357086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7032244306911268     
 Born           1   2.4382523807850654E-002
 Born           2   4.5378974341898482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7029619183805869     
 Born           1   2.4382523807859276E-002
 Born           2   4.5378974337675589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7032244153855185     
 Born           1   2.5160668246374834E-002
 Born           2   4.8411188893278543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8517579560222432     
 Born           1   2.4382523807867471E-002
 Born           2   4.5378974316868008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7002622088488728     
 Born           1   2.4382523807844638E-002
 Born           2   4.5378974331118416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8514954437163009     
 Born           1   2.4382523807864102E-002
 Born           2   4.5378974348095917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8517289718059970     
 Born           1   2.5160668246372184E-002
 Born           2   4.8411188869255231E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.1048010660556     
 Born           1   2.0046822924300604E-002
 Born           2   2.9069157284001265E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8682292905084328     
 Born           1   2.5160668246378047E-002
 Born           2   4.8411188881886119E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8517579560220909     
 Born           1   2.4382523807868921E-002
 Born           2   4.5378974334352625E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8514954437158861     
 Born           1   2.4382523807868369E-002
 Born           2   4.5378974308397407E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7002622088484571     
 Born           1   2.4382523807870510E-002
 Born           2   4.5378974327681041E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8517289718059398     
 Born           1   2.5160668246386034E-002
 Born           2   4.8411188871357086E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7032244306911268     
 Born           1   2.4382523807850654E-002
 Born           2   4.5378974341898482E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7029619183805869     
 Born           1   2.4382523807859276E-002
 Born           2   4.5378974337675589E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7032244153855185     
 Born           1   2.5160668246374834E-002
 Born           2   4.8411188893278543E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8517579560222432     
 Born           1   2.4382523807867471E-002
 Born           2   4.5378974316868008E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7002622088488728     
 Born           1   2.4382523807844638E-002
 Born           2   4.5378974331118416E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8514954437163009     
 Born           1   2.4382523807864102E-002
 Born           2   4.5378974348095917E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8517289718059970     
 Born           1   2.5160668246372184E-002
 Born           2   4.8411188869255231E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.4385457194945621     
 Born           1   2.0086477137345765E-002
 Born           2   2.9201405593667498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5190712072893300     
 Born           1   2.5222513834598306E-002
 Born           2   4.8672203592719748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8304110135642220     
 Born           1   2.4440308737841979E-002
 Born           2   4.5618659412365832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8301489778786757     
 Born           1   2.4440308737830329E-002
 Born           2   4.5618659451402322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6575902415969601     
 Born           1   2.4440308737836175E-002
 Born           2   4.5618659428085646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8303830377596362     
 Born           1   2.5222513834612104E-002
 Born           2   4.8672203585790957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6605320305432727     
 Born           1   2.4440308737848672E-002
 Born           2   4.5618659421912829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6602699948533806     
 Born           1   2.4440308737832404E-002
 Born           2   4.5618659422713065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6605320155033274     
 Born           1   2.5222513834617155E-002
 Born           2   4.8672203600788380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8304110135643814     
 Born           1   2.4440308737837899E-002
 Born           2   4.5618659441634399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6575902415973749     
 Born           1   2.4440308737834881E-002
 Born           2   4.5618659424472813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8301489778790851     
 Born           1   2.4440308737838472E-002
 Born           2   4.5618659433931325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8303830377596957     
 Born           1   2.5222513834616718E-002
 Born           2   4.8672203596557525E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.1709491747320     
 Born           1   2.0086477137345765E-002
 Born           2   2.9201405593667498E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9099268164819181     
 Born           1   2.5222513834598306E-002
 Born           2   4.8672203592719748E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8304110135642220     
 Born           1   2.4440308737841979E-002
 Born           2   4.5618659412365832E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8301489778786757     
 Born           1   2.4440308737830329E-002
 Born           2   4.5618659451402322E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6575902415969601     
 Born           1   2.4440308737836175E-002
 Born           2   4.5618659428085646E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8303830377596362     
 Born           1   2.5222513834612104E-002
 Born           2   4.8672203585790957E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6605320305432727     
 Born           1   2.4440308737848672E-002
 Born           2   4.5618659421912829E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6602699948533806     
 Born           1   2.4440308737832404E-002
 Born           2   4.5618659422713065E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6605320155033274     
 Born           1   2.5222513834617155E-002
 Born           2   4.8672203600788380E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8304110135643814     
 Born           1   2.4440308737837899E-002
 Born           2   4.5618659441634399E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6575902415973749     
 Born           1   2.4440308737834881E-002
 Born           2   4.5618659424472813E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8301489778790851     
 Born           1   2.4440308737838472E-002
 Born           2   4.5618659433931325E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8303830377596957     
 Born           1   2.5222513834616718E-002
 Born           2   4.8672203596557525E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.1350007341216628     
 Born           1   2.0142786704931269E-002
 Born           2   2.9381704918697381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5775204730239984     
 Born           1   2.5309090925889274E-002
 Born           2   4.9026263125966072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8031965312961593     
 Born           1   2.4521373074403573E-002
 Born           2   4.5943956957968641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8029351135331715     
 Born           1   2.4521373074399812E-002
 Born           2   4.5943956941670528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6031892335035938     
 Born           1   2.4521373074413245E-002
 Born           2   4.5943956946753241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8031698352145784     
 Born           1   2.5309090925880302E-002
 Born           2   4.9026263131332330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6061049633174020     
 Born           1   2.4521373074411188E-002
 Born           2   4.5943956946361098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6058435455500577     
 Born           1   2.4521373074410234E-002
 Born           2   4.5943956950303176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6061049486144894     
 Born           1   2.5309090925879209E-002
 Born           2   4.9026263121441947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8031965312963130     
 Born           1   2.4521373074398757E-002
 Born           2   4.5943956952778159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6031892335040068     
 Born           1   2.4521373074406189E-002
 Born           2   4.5943956944707039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8029351135335769     
 Born           1   2.4521373074405248E-002
 Born           2   4.5943956950503489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8031698352146339     
 Born           1   2.5309090925891894E-002
 Born           2   4.9026263099056113E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.3935062779765     
 Born           1   2.0142786704931269E-002
 Born           2   2.9381704918697381E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9663409002595156     
 Born           1   2.5309090925889274E-002
 Born           2   4.9026263125966072E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8031965312961593     
 Born           1   2.4521373074403573E-002
 Born           2   4.5943956957968641E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8029351135331715     
 Born           1   2.4521373074399812E-002
 Born           2   4.5943956941670528E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6031892335035938     
 Born           1   2.4521373074413245E-002
 Born           2   4.5943956946753241E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8031698352145784     
 Born           1   2.5309090925880302E-002
 Born           2   4.9026263131332330E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6061049633174020     
 Born           1   2.4521373074411188E-002
 Born           2   4.5943956946361098E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6058435455500577     
 Born           1   2.4521373074410234E-002
 Born           2   4.5943956950303176E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6061049486144894     
 Born           1   2.5309090925879209E-002
 Born           2   4.9026263121441947E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8031965312963130     
 Born           1   2.4521373074398757E-002
 Born           2   4.5943956952778159E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6031892335040068     
 Born           1   2.4521373074406189E-002
 Born           2   4.5943956944707039E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8029351135335769     
 Born           1   2.4521373074405248E-002
 Born           2   4.5943956950503489E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8031698352146339     
 Born           1   2.5309090925891894E-002
 Born           2   4.9026263099056113E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.614228608784773     
 Born           1   2.0219332833463534E-002
 Born           2   2.9616060236385137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6527135130702737     
 Born           1   2.5424997725573360E-002
 Born           2   4.9483796579812488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7706432077953731     
 Born           1   2.4630149195959666E-002
 Born           2   4.6364579079897835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7703825440307832     
 Born           1   2.4630149195956918E-002
 Born           2   4.6364579076270454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5381160479056479     
 Born           1   2.4630149195960127E-002
 Born           2   4.6364579095521907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7706180339744235     
 Born           1   2.5424997725590807E-002
 Born           2   4.9483796572094121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5410005921762160     
 Born           1   2.4630149195960956E-002
 Born           2   4.6364579091929234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5407399284072456     
 Born           1   2.4630149195963038E-002
 Born           2   4.6364579092819533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5410005778740450     
 Born           1   2.5424997725598364E-002
 Born           2   4.9483796569895854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7706432077955241     
 Born           1   2.4630149195954004E-002
 Born           2   4.6364579097305162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5381160479060556     
 Born           1   2.4630149195947592E-002
 Born           2   4.6364579076259829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7703825440311829     
 Born           1   2.4630149195930207E-002
 Born           2   4.6364579088638917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7706180339744786     
 Born           1   2.5424997725582849E-002
 Born           2   4.9483796575615542E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.9931100041345     
 Born           1   2.0219332833463534E-002
 Born           2   2.9616060236385137E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0390134064149512     
 Born           1   2.5424997725573360E-002
 Born           2   4.9483796579812488E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7706432077953731     
 Born           1   2.4630149195959666E-002
 Born           2   4.6364579079897835E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7703825440307832     
 Born           1   2.4630149195956918E-002
 Born           2   4.6364579076270454E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5381160479056479     
 Born           1   2.4630149195960127E-002
 Born           2   4.6364579095521907E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7706180339744235     
 Born           1   2.5424997725590807E-002
 Born           2   4.9483796572094121E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5410005921762160     
 Born           1   2.4630149195960956E-002
 Born           2   4.6364579091929234E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5407399284072456     
 Born           1   2.4630149195963038E-002
 Born           2   4.6364579092819533E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5410005778740450     
 Born           1   2.5424997725598364E-002
 Born           2   4.9483796569895854E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7706432077955241     
 Born           1   2.4630149195954004E-002
 Born           2   4.6364579097305162E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5381160479060556     
 Born           1   2.4630149195947592E-002
 Born           2   4.6364579076259829E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7703825440311829     
 Born           1   2.4630149195930207E-002
 Born           2   4.6364579088638917E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7706180339744786     
 Born           1   2.5424997725582849E-002
 Born           2   4.9483796575615542E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.816984836447851     
 Born           1   2.0320553677934488E-002
 Born           2   2.9912016220612795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7465946669940413     
 Born           1   2.5575949113356540E-002
 Born           2   5.0057954548273796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7333661902915716     
 Born           1   2.4772143085932511E-002
 Born           2   4.6892766770876987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7331064094131894     
 Born           1   2.4772143085921822E-002
 Born           2   4.6892766769654305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4636003564538349     
 Born           1   2.4772143085906452E-002
 Born           2   4.6892766776037349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7333427483435790     
 Born           1   2.5575949113358015E-002
 Born           2   5.0057954535695947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4664491714745829     
 Born           1   2.4772143085904079E-002
 Born           2   4.6892766771662017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4661893905917509     
 Born           1   2.4772143085908402E-002
 Born           2   4.6892766768174058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4664491576280536     
 Born           1   2.5575949113360516E-002
 Born           2   5.0057954552033674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7333661902917261     
 Born           1   2.4772143085943395E-002
 Born           2   4.6892766774068282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4636003564542310     
 Born           1   2.4772143085930235E-002
 Born           2   4.6892766760898417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7331064094135784     
 Born           1   2.4772143085928084E-002
 Born           2   4.6892766765869545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7333427483436288     
 Born           1   2.5575949113384670E-002
 Born           2   5.0057954547938941E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.2295249888173     
 Born           1   2.0320553677934488E-002
 Born           2   2.9912016220612795E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1298697227434218     
 Born           1   2.5575949113356540E-002
 Born           2   5.0057954548273796E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7333661902915716     
 Born           1   2.4772143085932511E-002
 Born           2   4.6892766770876987E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7331064094131894     
 Born           1   2.4772143085921822E-002
 Born           2   4.6892766769654305E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4636003564538349     
 Born           1   2.4772143085906452E-002
 Born           2   4.6892766776037349E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7333427483435790     
 Born           1   2.5575949113358015E-002
 Born           2   5.0057954535695947E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4664491714745829     
 Born           1   2.4772143085904079E-002
 Born           2   4.6892766771662017E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4661893905917509     
 Born           1   2.4772143085908402E-002
 Born           2   4.6892766768174058E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4664491576280536     
 Born           1   2.5575949113360516E-002
 Born           2   5.0057954552033674E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7333661902917261     
 Born           1   2.4772143085943395E-002
 Born           2   4.6892766774068282E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4636003564542310     
 Born           1   2.4772143085930235E-002
 Born           2   4.6892766760898417E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7331064094135784     
 Born           1   2.4772143085928084E-002
 Born           2   4.6892766765869545E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7333427483436288     
 Born           1   2.5575949113384670E-002
 Born           2   5.0057954547938941E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.716056578083592     
 Born           1   2.0451740399119765E-002
 Born           2   3.0278718095044528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8614914504045004     
 Born           1   2.5768783310141711E-002
 Born           2   5.0764747840465800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6920409240578747     
 Born           1   2.4953938929304590E-002
 Born           2   4.7543414990570901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6917821459615245     
 Born           1   2.4953938929300160E-002
 Born           2   4.7543415003133633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3809923641276169     
 Born           1   2.4953938929279610E-002
 Born           2   4.7543415025209351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6920193879213863     
 Born           1   2.5768783310145378E-002
 Born           2   5.0764747817898477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3838015471024896     
 Born           1   2.4953938929274937E-002
 Born           2   4.7543415019513631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3835427690015996     
 Born           1   2.4953938929281713E-002
 Born           2   4.7543415021135685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3838015337570067     
 Born           1   2.5768783310139601E-002
 Born           2   5.0764747811067705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6920409240580248     
 Born           1   2.4953938929308524E-002
 Born           2   4.7543415009736038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3809923641280060     
 Born           1   2.4953938929287718E-002
 Born           2   4.7543415004732777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6917821459619056     
 Born           1   2.4953938929300555E-002
 Born           2   4.7543415015223808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6920193879214391     
 Born           1   2.5768783310133096E-002
 Born           2   5.0764747835786878E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.3938682006326     
 Born           1   2.0451740399119765E-002
 Born           2   3.0278718095044528E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2411978485690076     
 Born           1   2.5768783310141711E-002
 Born           2   5.0764747840465800E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6920409240578747     
 Born           1   2.4953938929304590E-002
 Born           2   4.7543414990570901E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6917821459615245     
 Born           1   2.4953938929300160E-002
 Born           2   4.7543415003133633E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3809923641276169     
 Born           1   2.4953938929279610E-002
 Born           2   4.7543415025209351E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6920193879213863     
 Born           1   2.5768783310145378E-002
 Born           2   5.0764747817898477E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3838015471024896     
 Born           1   2.4953938929274937E-002
 Born           2   4.7543415019513631E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3835427690015996     
 Born           1   2.4953938929281713E-002
 Born           2   4.7543415021135685E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3838015337570067     
 Born           1   2.5768783310139601E-002
 Born           2   5.0764747811067705E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6920409240580248     
 Born           1   2.4953938929308524E-002
 Born           2   4.7543415009736038E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3809923641280060     
 Born           1   2.4953938929287718E-002
 Born           2   4.7543415004732777E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6917821459619056     
 Born           1   2.4953938929300555E-002
 Born           2   4.7543415015223808E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6920193879214391     
 Born           1   2.5768783310133096E-002
 Born           2   5.0764747835786878E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.309619537603020     
 Born           1   2.0619011664718485E-002
 Born           2   3.0726950669883632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0000500185609020     
 Born           1   2.6011444853445777E-002
 Born           2   5.1623159737391958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6660712922125209     
 Born           1   2.5183180476055760E-002
 Born           2   4.8334172915078674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6471108827761500     
 Born           1   2.5183180476022762E-002
 Born           2   4.8334172930857990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3364284801628576     
 Born           1   2.5183180476051996E-002
 Born           2   4.8334172910404231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6703572000078521     
 Born           1   2.6011444853450392E-002
 Born           2   5.1623159716639183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2944599502205012     
 Born           1   2.5183180476030222E-002
 Born           2   4.8334172925165542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3364284801605786     
 Born           1   2.5183180476036716E-002
 Born           2   4.8334172921941281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2944599374116601     
 Born           1   2.6011444853447557E-002
 Born           2   5.1623159719981148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6660712922129712     
 Born           1   2.5183180476044627E-002
 Born           2   4.8334172912997656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3364284801632733     
 Born           1   2.5183180476048863E-002
 Born           2   4.8334172927292984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6471108827765200     
 Born           1   2.5183180476034073E-002
 Born           2   4.8334172926012629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6703572000079805     
 Born           1   2.6011444853454309E-002
 Born           2   5.1623159743768754E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.7993775669565     
 Born           1   2.0619011664718485E-002
 Born           2   3.0726950669883632E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3755709784983994     
 Born           1   2.6011444853445777E-002
 Born           2   5.1623159737391958E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6660712922125209     
 Born           1   2.5183180476055760E-002
 Born           2   4.8334172915078674E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6471108827761500     
 Born           1   2.5183180476022762E-002
 Born           2   4.8334172930857990E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3364284801628576     
 Born           1   2.5183180476051996E-002
 Born           2   4.8334172910404231E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6703572000078521     
 Born           1   2.6011444853450392E-002
 Born           2   5.1623159716639183E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2944599502205012     
 Born           1   2.5183180476030222E-002
 Born           2   4.8334172925165542E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3364284801605786     
 Born           1   2.5183180476036716E-002
 Born           2   4.8334172921941281E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2944599374116601     
 Born           1   2.6011444853447557E-002
 Born           2   5.1623159719981148E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6660712922129712     
 Born           1   2.5183180476044627E-002
 Born           2   4.8334172912997656E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3364284801632733     
 Born           1   2.5183180476048863E-002
 Born           2   4.8334172927292984E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6471108827765200     
 Born           1   2.5183180476034073E-002
 Born           2   4.8334172926012629E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6703572000079805     
 Born           1   2.6011444853454309E-002
 Born           2   5.1623159743768754E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.624152785385004     
 Born           1   2.0829243329759498E-002
 Born           2   3.1269117387140144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1650604314227175     
 Born           1   2.6312915679589977E-002
 Born           2   5.2655168652031790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6792533387228716     
 Born           1   2.5468501975046895E-002
 Born           2   4.9285458970952288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5997723898987948     
 Born           1   2.5468501975040563E-002
 Born           2   4.9285459018720772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3628645468019913     
 Born           1   2.5468501975060554E-002
 Born           2   4.9285458990211568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6836112216160779     
 Born           1   2.6312915679584551E-002
 Born           2   5.2655168667259850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1997838928043576     
 Born           1   2.5468501975038044E-002
 Born           2   4.9285458997910900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3628645467996856     
 Born           1   2.5468501975046662E-002
 Born           2   4.9285458996143482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1997838805581003     
 Born           1   2.6312915679582390E-002
 Born           2   5.2655168657149881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6792533387233242     
 Born           1   2.5468501975060232E-002
 Born           2   4.9285459013739900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3628645468024070     
 Born           1   2.5468501975041007E-002
 Born           2   4.9285458982380016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5997723898991567     
 Born           1   2.5468501975045819E-002
 Born           2   4.9285458996680168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6836112216162027     
 Born           1   2.6312915679563221E-002
 Born           2   5.2655168667138907E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.7702934599749     
 Born           1   2.0829243329759498E-002
 Born           2   3.1269117387140144E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5356537629629239     
 Born           1   2.6312915679589977E-002
 Born           2   5.2655168652031790E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6792533387228716     
 Born           1   2.5468501975046895E-002
 Born           2   4.9285458970952288E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5997723898987948     
 Born           1   2.5468501975040563E-002
 Born           2   4.9285459018720772E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3628645468019913     
 Born           1   2.5468501975060554E-002
 Born           2   4.9285458990211568E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6836112216160779     
 Born           1   2.6312915679584551E-002
 Born           2   5.2655168667259850E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1997838928043576     
 Born           1   2.5468501975038044E-002
 Born           2   4.9285458997910900E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3628645467996856     
 Born           1   2.5468501975046662E-002
 Born           2   4.9285458996143482E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1997838805581003     
 Born           1   2.6312915679582390E-002
 Born           2   5.2655168657149881E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6792533387233242     
 Born           1   2.5468501975060232E-002
 Born           2   4.9285459013739900E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3628645468024070     
 Born           1   2.5468501975041007E-002
 Born           2   4.9285458982380016E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5997723898991567     
 Born           1   2.5468501975045819E-002
 Born           2   4.9285458996680168E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6836112216162027     
 Born           1   2.6312915679563221E-002
 Born           2   5.2655168667138907E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.720943431449022     
 Born           1   2.1089912210129381E-002
 Born           2   3.1919089713389648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3590658049413209     
 Born           1   2.6683044259085555E-002
 Born           2   5.3885566817766141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6970962659473443     
 Born           1   2.5819360453596136E-002
 Born           2   5.0420285426792155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5503590872110298     
 Born           1   2.5819360453583757E-002
 Born           2   5.0420285424874242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3986367818404455     
 Born           1   2.5819360453589697E-002
 Born           2   5.0420285420644877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7015405312786314     
 Born           1   2.6683044259113393E-002
 Born           2   5.3885566802120765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1009581825977985     
 Born           1   2.5819360453576447E-002
 Born           2   5.0420285425463390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3986367818381193     
 Born           1   2.5819360453577991E-002
 Born           2   5.0420285423314610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1009581709310536     
 Born           1   2.6683044259104245E-002
 Born           2   5.3885566807043822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6970962659478026     
 Born           1   2.5819360453587781E-002
 Born           2   5.0420285415414286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3986367818408638     
 Born           1   2.5819360453590772E-002
 Born           2   5.0420285426742803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5503590872113793     
 Born           1   2.5819360453595442E-002
 Born           2   5.0420285413896417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7015405312787566     
 Born           1   2.6683044259101556E-002
 Born           2   5.3885566808252186E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.62794115051281     
 Born           1   2.1089912210129381E-002
 Born           2   3.1919089713389648E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7237839427946264     
 Born           1   2.6683044259085555E-002
 Born           2   5.3885566817766141E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6970962659473443     
 Born           1   2.5819360453596136E-002
 Born           2   5.0420285426792155E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5503590872110298     
 Born           1   2.5819360453583757E-002
 Born           2   5.0420285424874242E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3986367818404455     
 Born           1   2.5819360453589697E-002
 Born           2   5.0420285420644877E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7015405312786314     
 Born           1   2.6683044259113393E-002
 Born           2   5.3885566802120765E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1009581825977985     
 Born           1   2.5819360453576447E-002
 Born           2   5.0420285425463390E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3986367818381193     
 Born           1   2.5819360453577991E-002
 Born           2   5.0420285423314610E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1009581709310536     
 Born           1   2.6683044259104245E-002
 Born           2   5.3885566807043822E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6970962659478026     
 Born           1   2.5819360453587781E-002
 Born           2   5.0420285415414286E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3986367818408638     
 Born           1   2.5819360453590772E-002
 Born           2   5.0420285426742803E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5503590872113793     
 Born           1   2.5819360453595442E-002
 Born           2   5.0420285413896417E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7015405312787566     
 Born           1   2.6683044259101556E-002
 Born           2   5.3885566808252186E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.703587107962232     
 Born           1   2.1408783976573753E-002
 Born           2   3.2691804750503530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5835732212303064     
 Born           1   2.7132187218580843E-002
 Born           2   5.5341373530775183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7204530148424544     
 Born           1   2.6245686975754117E-002
 Born           2   5.1763704012153437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4992818956235645     
 Born           1   2.6245686975754103E-002
 Born           2   5.1763703989992609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4454530530620922     
 Born           1   2.6245686975737689E-002
 Born           2   5.1763704032768620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7250000559183438     
 Born           1   2.7132187218583816E-002
 Born           2   5.5341373525431442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9988046193064912     
 Born           1   2.6245686975739650E-002
 Born           2   5.1763704031385225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4454530530597296     
 Born           1   2.6245686975730684E-002
 Born           2   5.1763704031146965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9988046082283786     
 Born           1   2.7132187218590280E-002
 Born           2   5.5341373498933595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7204530148429176     
 Born           1   2.6245686975755647E-002
 Born           2   5.1763704004541077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4454530530625123     
 Born           1   2.6245686975745034E-002
 Born           2   5.1763704015439410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4992818956239016     
 Born           1   2.6245686975751189E-002
 Born           2   5.1763703999396179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7250000559184646     
 Born           1   2.7132187218592389E-002
 Born           2   5.5341373509654850E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.67237398402654     
 Born           1   2.1408783976573753E-002
 Born           2   3.2691804750503530E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9411451688872390     
 Born           1   2.7132187218580843E-002
 Born           2   5.5341373530775183E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7204530148424544     
 Born           1   2.6245686975754117E-002
 Born           2   5.1763704012153437E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4992818956235645     
 Born           1   2.6245686975754103E-002
 Born           2   5.1763703989992609E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4454530530620922     
 Born           1   2.6245686975737689E-002
 Born           2   5.1763704032768620E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7250000559183438     
 Born           1   2.7132187218583816E-002
 Born           2   5.5341373525431442E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9988046193064912     
 Born           1   2.6245686975739650E-002
 Born           2   5.1763704031385225E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4454530530597296     
 Born           1   2.6245686975730684E-002
 Born           2   5.1763704031146965E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9988046082283786     
 Born           1   2.7132187218590280E-002
 Born           2   5.5341373498933595E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7204530148429176     
 Born           1   2.6245686975755647E-002
 Born           2   5.1763704004541077E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4454530530625123     
 Born           1   2.6245686975745034E-002
 Born           2   5.1763704015439410E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4992818956239016     
 Born           1   2.6245686975751189E-002
 Born           2   5.1763703999396179E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7250000559184646     
 Born           1   2.7132187218592389E-002
 Born           2   5.5341373509654850E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.720633740957513     
 Born           1   2.1793330438002682E-002
 Born           2   3.3602408046971240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8375877303190231     
 Born           1   2.7670522580288133E-002
 Born           2   5.7050504726894520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7501165367069498     
 Born           1   2.6757221408351687E-002
 Born           2   5.3341558748419226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4466384169798312     
 Born           1   2.6757221408344301E-002
 Born           2   5.3341558743208862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5049012650289129     
 Born           1   2.6757221408341844E-002
 Born           2   5.3341558754305855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7547847489215354     
 Born           1   2.7670522580274439E-002
 Born           2   5.7050504740833166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8935183434788296     
 Born           1   2.6757221408324344E-002
 Born           2   5.3341558761234869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5049012650265174     
 Born           1   2.6757221408328254E-002
 Born           2   5.3341558752384770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8935183329923593     
 Born           1   2.7670522580286155E-002
 Born           2   5.7050504725591885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7501165367074174     
 Born           1   2.6757221408355011E-002
 Born           2   5.3341558746560775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5049012650293481     
 Born           1   2.6757221408353182E-002
 Born           2   5.3341558744935427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4466384169801563     
 Born           1   2.6757221408353991E-002
 Born           2   5.3341558745659410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7547847489216593     
 Born           1   2.7670522580284854E-002
 Born           2   5.7050504731145365E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.15701842993894     
 Born           1   2.1793330438002682E-002
 Born           2   3.3602408046971240E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1862534670988429     
 Born           1   2.7670522580288133E-002
 Born           2   5.7050504726894520E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7501165367069498     
 Born           1   2.6757221408351687E-002
 Born           2   5.3341558748419226E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4466384169798312     
 Born           1   2.6757221408344301E-002
 Born           2   5.3341558743208862E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5049012650289129     
 Born           1   2.6757221408341844E-002
 Born           2   5.3341558754305855E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7547847489215354     
 Born           1   2.7670522580274439E-002
 Born           2   5.7050504740833166E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8935183434788296     
 Born           1   2.6757221408324344E-002
 Born           2   5.3341558761234869E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5049012650265174     
 Born           1   2.6757221408328254E-002
 Born           2   5.3341558752384770E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8935183329923593     
 Born           1   2.7670522580286155E-002
 Born           2   5.7050504725591885E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7501165367074174     
 Born           1   2.6757221408355011E-002
 Born           2   5.3341558746560775E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5049012650293481     
 Born           1   2.6757221408353182E-002
 Born           2   5.3341558744935427E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4466384169801563     
 Born           1   2.6757221408353991E-002
 Born           2   5.3341558745659410E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7547847489216593     
 Born           1   2.7670522580284854E-002
 Born           2   5.7050504731145365E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.949958474851460     
 Born           1   2.2249697292045477E-002
 Born           2   3.4664614507457207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1151477561792182     
 Born           1   2.8306813714791282E-002
 Born           2   5.9039151402793197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7867012773127926     
 Born           1   2.7362318481920458E-002
 Born           2   5.5178036617727404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4187270584305978     
 Born           1   2.7362318481930412E-002
 Born           2   5.5178036618757911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5782121096151291     
 Born           1   2.7362318481937393E-002
 Born           2   5.5178036612048719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7915108565472480     
 Born           1   2.8306813714798301E-002
 Born           2   5.9039151393396824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8338357456302914     
 Born           1   2.7362318481938840E-002
 Born           2   5.5178036613109421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5782121096126884     
 Born           1   2.7362318481944658E-002
 Born           2   5.5178036613457491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8339037143039576     
 Born           1   2.8306813714778823E-002
 Born           2   5.9039151402819232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7867012773132664     
 Born           1   2.7362318481943190E-002
 Born           2   5.5178036620927928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5782121096155670     
 Born           1   2.7362318481919910E-002
 Born           2   5.5178036616125638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4187270584303899     
 Born           1   2.7362318481928279E-002
 Born           2   5.5178036626851033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7915108565473732     
 Born           1   2.8306813714761361E-002
 Born           2   5.9039151421899049E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.25286975127062     
 Born           1   2.2249697292045477E-002
 Born           2   3.4664614507457207E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4524475544248538     
 Born           1   2.8306813714791282E-002
 Born           2   5.9039151402793197E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7867012773127926     
 Born           1   2.7362318481920458E-002
 Born           2   5.5178036617727404E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4187270584305978     
 Born           1   2.7362318481930412E-002
 Born           2   5.5178036618757911E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5782121096151291     
 Born           1   2.7362318481937393E-002
 Born           2   5.5178036612048719E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7915108565472480     
 Born           1   2.8306813714798301E-002
 Born           2   5.9039151393396824E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8338357456302914     
 Born           1   2.7362318481938840E-002
 Born           2   5.5178036613109421E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5782121096126884     
 Born           1   2.7362318481944658E-002
 Born           2   5.5178036613457491E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8339037143039576     
 Born           1   2.8306813714778823E-002
 Born           2   5.9039151402819232E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7867012773132664     
 Born           1   2.7362318481943190E-002
 Born           2   5.5178036620927928E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5782121096155670     
 Born           1   2.7362318481919910E-002
 Born           2   5.5178036616125638E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4187270584303899     
 Born           1   2.7362318481928279E-002
 Born           2   5.5178036626851033E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7915108565473732     
 Born           1   2.8306813714761361E-002
 Born           2   5.9039151421899049E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.544987878505754     
 Born           1   2.2780964692065791E-002
 Born           2   3.5887802283640615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4018047550667454     
 Born           1   2.9046302781476584E-002
 Born           2   6.1327044134873047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8304505588382014     
 Born           1   2.8065916997320001E-002
 Born           2   5.7291253470748382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4567783648305661     
 Born           1   2.8065916997314581E-002
 Born           2   5.7291253462382590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6658734483819231     
 Born           1   2.8065916997345144E-002
 Born           2   5.7291253450967181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8354229183743658     
 Born           1   2.9046302781473458E-002
 Born           2   6.1327044145492035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9098235911309631     
 Born           1   2.8065916997322398E-002
 Born           2   5.7291253456415379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6658734483794317     
 Born           1   2.8065916997323092E-002
 Born           2   5.7291253451664079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9098941329056842     
 Born           1   2.9046302781477566E-002
 Born           2   6.1327044140428974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8304505588386881     
 Born           1   2.8065916997320601E-002
 Born           2   5.7291253461687095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6658734483823707     
 Born           1   2.8065916997315594E-002
 Born           2   5.7291253465077890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4567783648303445     
 Born           1   2.8065916997324587E-002
 Born           2   5.7291253458833746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8354229183744968     
 Born           1   2.9046302781479121E-002
 Born           2   6.1327044139346601E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.99810728670923     
 Born           1   2.2780964692065791E-002
 Born           2   3.5887802283640615E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7243637004511791     
 Born           1   2.9046302781476584E-002
 Born           2   6.1327044134873047E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8304505588382014     
 Born           1   2.8065916997320001E-002
 Born           2   5.7291253470748382E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4567783648305661     
 Born           1   2.8065916997314581E-002
 Born           2   5.7291253462382590E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6658734483819231     
 Born           1   2.8065916997345144E-002
 Born           2   5.7291253450967181E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8354229183743658     
 Born           1   2.9046302781473458E-002
 Born           2   6.1327044145492035E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9098235911309631     
 Born           1   2.8065916997322398E-002
 Born           2   5.7291253456415379E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6658734483794317     
 Born           1   2.8065916997323092E-002
 Born           2   5.7291253451664079E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9098941329056842     
 Born           1   2.9046302781477566E-002
 Born           2   6.1327044140428974E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8304505588386881     
 Born           1   2.8065916997320601E-002
 Born           2   5.7291253461687095E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6658734483823707     
 Born           1   2.8065916997315594E-002
 Born           2   5.7291253465077890E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4567783648303445     
 Born           1   2.8065916997324587E-002
 Born           2   5.7291253458833746E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8354229183744968     
 Born           1   2.9046302781479121E-002
 Born           2   6.1327044139346601E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.970874056010935     
 Born           1   2.3384381827309821E-002
 Born           2   3.7272202637154213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6710983125041343     
 Born           1   2.9887327472815490E-002
 Born           2   6.3919503702406820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8809390785999951     
 Born           1   2.8866283430094220E-002
 Born           2   5.9685855670352866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5006878843774785     
 Born           1   2.8866283430086442E-002
 Born           2   5.9685855684776726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7670346839599143     
 Born           1   2.8866283430103262E-002
 Born           2   5.9685855681977662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8860956399536928     
 Born           1   2.9887327472817197E-002
 Born           2   6.3919503707780072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9975127550623197     
 Born           1   2.8866283430100587E-002
 Born           2   5.9685855683604968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7670346839573616     
 Born           1   2.8866283430099150E-002
 Born           2   5.9685855682869303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9975862033172209     
 Born           1   2.9887327472820049E-002
 Born           2   6.3919503703334694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8809390786004938     
 Born           1   2.8866283430100392E-002
 Born           2   5.9685855691026969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7670346839603743     
 Born           1   2.8866283430088201E-002
 Born           2   5.9685855668130787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5006878843772480     
 Born           1   2.8866283430101527E-002
 Born           2   5.9685855687489678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8860956399538247     
 Born           1   2.9887327472802157E-002
 Born           2   6.3919503711713313E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.22901514320290     
 Born           1   2.3384381827309821E-002
 Born           2   3.7272202637154213E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9745270422069812     
 Born           1   2.9887327472815490E-002
 Born           2   6.3919503702406820E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8809390785999951     
 Born           1   2.8866283430094220E-002
 Born           2   5.9685855670352866E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5006878843774785     
 Born           1   2.8866283430086442E-002
 Born           2   5.9685855684776726E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7670346839599143     
 Born           1   2.8866283430103262E-002
 Born           2   5.9685855681977662E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8860956399536928     
 Born           1   2.9887327472817197E-002
 Born           2   6.3919503707780072E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9975127550623197     
 Born           1   2.8866283430100587E-002
 Born           2   5.9685855683604968E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7670346839573616     
 Born           1   2.8866283430099150E-002
 Born           2   5.9685855682869303E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9975862033172209     
 Born           1   2.9887327472820049E-002
 Born           2   6.3919503703334694E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8809390786004938     
 Born           1   2.8866283430100392E-002
 Born           2   5.9685855691026969E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7670346839603743     
 Born           1   2.8866283430088201E-002
 Born           2   5.9685855668130787E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5006878843772480     
 Born           1   2.8866283430101527E-002
 Born           2   5.9685855687489678E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8860956399538247     
 Born           1   2.9887327472802157E-002
 Born           2   6.3919503711713313E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.483276525480271     
 Born           1   2.4047311587241611E-002
 Born           2   3.8801570033103466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8843878464865558     
 Born           1   3.0816298149661702E-002
 Born           2   6.6795147755421261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9366480285275083     
 Born           1   2.9750184760453290E-002
 Born           2   6.2341595252120020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5491377904725767     
 Born           1   2.9750184760441063E-002
 Born           2   6.2341595263117449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8786560502061782     
 Born           1   2.9750184760458275E-002
 Born           2   6.2341595240424013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9420080634845918     
 Born           1   3.0816298149664134E-002
 Born           2   6.6795147746997362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0942692942190710     
 Born           1   2.9750184760463965E-002
 Born           2   6.2341595229701809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8786560502035474     
 Born           1   2.9750184760450504E-002
 Born           2   6.2341595233127590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0943459533555258     
 Born           1   3.0816298149651769E-002
 Born           2   6.6795147761540593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9366480285280145     
 Born           1   2.9750184760457897E-002
 Born           2   6.2341595239830087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8786560502066427     
 Born           1   2.9750184760449761E-002
 Born           2   6.2341595250347336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5491377904723240     
 Born           1   2.9750184760440810E-002
 Born           2   6.2341595257540529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9420080634847228     
 Born           1   3.0816298149660405E-002
 Born           2   6.6795147764078154E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.49225367081578     
 Born           1   2.4047311587241611E-002
 Born           2   3.8801570033103466E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1635234203286720     
 Born           1   3.0816298149661702E-002
 Born           2   6.6795147755421261E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9366480285275083     
 Born           1   2.9750184760453290E-002
 Born           2   6.2341595252120020E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5491377904725767     
 Born           1   2.9750184760441063E-002
 Born           2   6.2341595263117449E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8786560502061782     
 Born           1   2.9750184760458275E-002
 Born           2   6.2341595240424013E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9420080634845918     
 Born           1   3.0816298149664134E-002
 Born           2   6.6795147746997362E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0942692942190710     
 Born           1   2.9750184760463965E-002
 Born           2   6.2341595229701809E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8786560502035474     
 Born           1   2.9750184760450504E-002
 Born           2   6.2341595233127590E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0943459533555258     
 Born           1   3.0816298149651769E-002
 Born           2   6.6795147761540593E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9366480285280145     
 Born           1   2.9750184760457897E-002
 Born           2   6.2341595239830087E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8786560502066427     
 Born           1   2.9750184760449761E-002
 Born           2   6.2341595250347336E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5491377904723240     
 Born           1   2.9750184760440810E-002
 Born           2   6.2341595257540529E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9420080634847228     
 Born           1   3.0816298149660405E-002
 Born           2   6.6795147764078154E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.890926201574054     
 Born           1   2.4742013705317298E-002
 Born           2   4.0433293773068118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5268430403953639     
 Born           1   3.1801103095552834E-002
 Born           2   6.9888958132603333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9944343512665270     
 Born           1   3.0686562330199514E-002
 Born           2   6.5197617559946668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5993999113312656     
 Born           1   3.0686562330179853E-002
 Born           2   6.5197617562105301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9944458470860598     
 Born           1   3.0686562330184561E-002
 Born           2   6.5197617583564915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0000115465699415     
 Born           1   3.1801103095540635E-002
 Born           2   6.9888958144547107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1946411180033314     
 Born           1   3.0686562330177958E-002
 Born           2   6.5197617566726469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9944458470833508     
 Born           1   3.0686562330175197E-002
 Born           2   6.5197617573314122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1947212128268010     
 Born           1   3.1801103095552695E-002
 Born           2   6.9888958146882018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9944343512670542     
 Born           1   3.0686562330188200E-002
 Born           2   6.5197617576024180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9944458470865349     
 Born           1   3.0686562330173344E-002
 Born           2   6.5197617561435332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5993999113310018     
 Born           1   3.0686562330196784E-002
 Born           2   6.5197617559791329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0000115465700716     
 Born           1   3.1801103095547317E-002
 Born           2   6.9888958140807857E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.95482416818811     
 Born           1   2.4742013705317298E-002
 Born           2   4.0433293773068118E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5268430403953639     
 Born           1   3.1801103095552834E-002
 Born           2   6.9888958132603333E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9944343512665270     
 Born           1   3.0686562330199514E-002
 Born           2   6.5197617559946668E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5993999113312656     
 Born           1   3.0686562330179853E-002
 Born           2   6.5197617562105301E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9944458470860598     
 Born           1   3.0686562330184561E-002
 Born           2   6.5197617583564915E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0000115465699415     
 Born           1   3.1801103095540635E-002
 Born           2   6.9888958144547107E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1946411180033314     
 Born           1   3.0686562330177958E-002
 Born           2   6.5197617566726469E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9944458470833508     
 Born           1   3.0686562330175197E-002
 Born           2   6.5197617573314122E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1947212128268010     
 Born           1   3.1801103095552695E-002
 Born           2   6.9888958146882018E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9944343512670542     
 Born           1   3.0686562330188200E-002
 Born           2   6.5197617576024180E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9944458470865349     
 Born           1   3.0686562330173344E-002
 Born           2   6.5197617561435332E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5993999113310018     
 Born           1   3.0686562330196784E-002
 Born           2   6.5197617559791329E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0000115465700716     
 Born           1   3.1801103095547317E-002
 Born           2   6.9888958140807857E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.937247117694653     
 Born           1   2.5420476471633684E-002
 Born           2   4.2087719234445064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3311676031453885     
 Born           1   3.2784253888870477E-002
 Born           2   7.3073209447281198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0490294266300682     
 Born           1   3.1619977716547058E-002
 Born           2   6.8134805716210258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6469001405560011     
 Born           1   3.1619977716524125E-002
 Born           2   6.8134805707989118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1038564265501192     
 Born           1   3.1619977716550347E-002
 Born           2   6.8134805711341065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0548270615930022     
 Born           1   3.2784253888863295E-002
 Born           2   7.3073209442860173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2894878042138895     
 Born           1   3.1619977716533347E-002
 Born           2   6.8134805722079749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1038564265473374     
 Born           1   3.1619977716530447E-002
 Born           2   6.8134805715347951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2895714080603655     
 Born           1   3.2784253888875549E-002
 Born           2   7.3073209434576584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0490294266306019     
 Born           1   3.1619977716538246E-002
 Born           2   6.8134805713867053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1038564265506015     
 Born           1   3.1619977716537531E-002
 Born           2   6.8134805733184988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6469001405557160     
 Born           1   3.1619977716536747E-002
 Born           2   6.8134805713541182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0548270615931403     
 Born           1   3.2784253888854489E-002
 Born           2   7.3073209454361526E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.36155948270709     
 Born           1   2.5420476471633684E-002
 Born           2   4.2087719234445064E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.3311676031453885     
 Born           1   3.2784253888870477E-002
 Born           2   7.3073209447281198E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0490294266300682     
 Born           1   3.1619977716547058E-002
 Born           2   6.8134805716210258E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6469001405560011     
 Born           1   3.1619977716524125E-002
 Born           2   6.8134805707989118E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1038564265501192     
 Born           1   3.1619977716550347E-002
 Born           2   6.8134805711341065E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0548270615930022     
 Born           1   3.2784253888863295E-002
 Born           2   7.3073209442860173E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2894878042138895     
 Born           1   3.1619977716533347E-002
 Born           2   6.8134805722079749E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1038564265473374     
 Born           1   3.1619977716530447E-002
 Born           2   6.8134805715347951E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2895714080603655     
 Born           1   3.2784253888875549E-002
 Born           2   7.3073209434576584E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0490294266306019     
 Born           1   3.1619977716538246E-002
 Born           2   6.8134805713867053E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1038564265506015     
 Born           1   3.1619977716537531E-002
 Born           2   6.8134805733184988E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6469001405557160     
 Born           1   3.1619977716536747E-002
 Born           2   6.8134805713541182E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0548270615931403     
 Born           1   3.2784253888854489E-002
 Born           2   7.3073209454361526E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   53.115460513800798     
 Born           1   2.6012489464014119E-002
 Born           2   4.3642033068170482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1542254660320239     
 Born           1   3.3679450882907629E-002
 Born           2   7.6144545675243077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0929028228929587     
 Born           1   3.2467377431629821E-002
 Born           2   7.0963903245020016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6850996397836893     
 Born           1   3.2467377431612321E-002
 Born           2   7.0963903252634490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1918108638742364     
 Born           1   3.2467377431622799E-002
 Born           2   7.0963903255030279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0989081156806066     
 Born           1   3.3679450882896790E-002
 Born           2   7.6144545690048915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3657435630047203     
 Born           1   3.2467377431604286E-002
 Born           2   7.0963903251185291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1918108638713942     
 Born           1   3.2467377431610066E-002
 Born           2   7.0963903256692645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3658305122876273     
 Born           1   3.3679450882901370E-002
 Born           2   7.6144545682732190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0929028228935045     
 Born           1   3.2467377431621244E-002
 Born           2   7.0963903257973887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1918108638747329     
 Born           1   3.2467377431617560E-002
 Born           2   7.0963903250405167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6850996397833886     
 Born           1   3.2467377431637967E-002
 Born           2   7.0963903240658162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0989081156807514     
 Born           1   3.3679450882900683E-002
 Born           2   7.6144545687415659E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.12982938695302     
 Born           1   2.6012489464014119E-002
 Born           2   4.3642033068170482E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1542254660320239     
 Born           1   3.3679450882907629E-002
 Born           2   7.6144545675243077E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0929028228929587     
 Born           1   3.2467377431629821E-002
 Born           2   7.0963903245020016E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6850996397836893     
 Born           1   3.2467377431612321E-002
 Born           2   7.0963903252634490E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1918108638742364     
 Born           1   3.2467377431622799E-002
 Born           2   7.0963903255030279E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0989081156806066     
 Born           1   3.3679450882896790E-002
 Born           2   7.6144545690048915E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3657435630047203     
 Born           1   3.2467377431604286E-002
 Born           2   7.0963903251185291E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1918108638713942     
 Born           1   3.2467377431610066E-002
 Born           2   7.0963903256692645E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3658305122876273     
 Born           1   3.3679450882901370E-002
 Born           2   7.6144545682732190E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0929028228935045     
 Born           1   3.2467377431621244E-002
 Born           2   7.0963903257973887E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1918108638747329     
 Born           1   3.2467377431617560E-002
 Born           2   7.0963903250405167E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6850996397833886     
 Born           1   3.2467377431637967E-002
 Born           2   7.0963903240658162E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0989081156807514     
 Born           1   3.3679450882900683E-002
 Born           2   7.6144545687415659E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.634452777353786     
 Born           1   2.6432210409699945E-002
 Born           2   4.4938289518852877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9216017879111700     
 Born           1   3.4377932549801433E-002
 Born           2   7.8832847210805925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1170262285496722     
 Born           1   3.3124291535909275E-002
 Born           2   7.3433951033712068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7061575432258600     
 Born           1   3.3124291535906243E-002
 Born           2   7.3433951037737305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2402317501798059     
 Born           1   3.3124291535902829E-002
 Born           2   7.3433951051562671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1232056113603042     
 Born           1   3.4377932549795195E-002
 Born           2   7.8832847213658556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4077418805273707     
 Born           1   3.3124291535900331E-002
 Born           2   7.3433951034094182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2402317501769193     
 Born           1   3.3124291535903586E-002
 Born           2   7.3433951029448281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4078317013129142     
 Born           1   3.4377932549794356E-002
 Born           2   7.8832847208453152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1170262285502131     
 Born           1   3.3124291535906181E-002
 Born           2   7.3433951039181936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2402317501802953     
 Born           1   3.3124291535906979E-002
 Born           2   7.3433951028959739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7061575432255385     
 Born           1   3.3124291535923972E-002
 Born           2   7.3433951019521610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1232056113604445     
 Born           1   3.4377932549815755E-002
 Born           2   7.8832847204831307E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.68240268327861     
 Born           1   2.6432210409699945E-002
 Born           2   4.4938289518852877E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9216017879111700     
 Born           1   3.4377932549801433E-002
 Born           2   7.8832847210805925E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1170262285496722     
 Born           1   3.3124291535909275E-002
 Born           2   7.3433951033712068E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7061575432258600     
 Born           1   3.3124291535906243E-002
 Born           2   7.3433951037737305E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2402317501798059     
 Born           1   3.3124291535902829E-002
 Born           2   7.3433951051562671E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1232056113603042     
 Born           1   3.4377932549795195E-002
 Born           2   7.8832847213658556E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4077418805273707     
 Born           1   3.3124291535900331E-002
 Born           2   7.3433951034094182E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2402317501769193     
 Born           1   3.3124291535903586E-002
 Born           2   7.3433951029448281E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4078317013129142     
 Born           1   3.4377932549794356E-002
 Born           2   7.8832847208453152E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1170262285502131     
 Born           1   3.3124291535906181E-002
 Born           2   7.3433951039181936E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2402317501802953     
 Born           1   3.3124291535906979E-002
 Born           2   7.3433951028959739E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7061575432255385     
 Born           1   3.3124291535923972E-002
 Born           2   7.3433951019521610E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1232056113604445     
 Born           1   3.4377932549815755E-002
 Born           2   7.8832847204831307E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   64.499727842420768     
 Born           1   2.6597648407866565E-002
 Born           2   4.5814885896693547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.542470661079076     
 Born           1   3.4770642801337501E-002
 Born           2   8.0848742821838920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1129752965912751     
 Born           1   3.3486235696840255E-002
 Born           2   7.5276645032427755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7027555209650491     
 Born           1   3.3486235696828896E-002
 Born           2   7.5276645029515209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2322487960773882     
 Born           1   3.3486235696844342E-002
 Born           2   7.5276645023338888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1192736058397990     
 Born           1   3.4770642801352530E-002
 Born           2   8.0848742809911070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4008616793413600     
 Born           1   3.3486235696830784E-002
 Born           2   7.5276645033186493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2322487960744830     
 Born           1   3.3486235696838146E-002
 Born           2   7.5276645027874025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4009535703375153     
 Born           1   3.4770642801354029E-002
 Born           2   8.0848742815280662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1129752965918085     
 Born           1   3.3486235696841386E-002
 Born           2   7.5276645031647468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2322487960778847     
 Born           1   3.3486235696833157E-002
 Born           2   7.5276645030520454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7027555209647089     
 Born           1   3.3486235696849713E-002
 Born           2   7.5276645030236488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1192736058399437     
 Born           1   3.4770642801345494E-002
 Born           2   8.0848742818328544E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.03941705573902     
 Born           1   2.6597648407866565E-002
 Born           2   4.5814885896693547E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.542470661079076     
 Born           1   3.4770642801337501E-002
 Born           2   8.0848742821838920E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1129752965912751     
 Born           1   3.3486235696840255E-002
 Born           2   7.5276645032427755E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7027555209650491     
 Born           1   3.3486235696828896E-002
 Born           2   7.5276645029515209E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2322487960773882     
 Born           1   3.3486235696844342E-002
 Born           2   7.5276645023338888E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1192736058397990     
 Born           1   3.4770642801352530E-002
 Born           2   8.0848742809911070E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4008616793413600     
 Born           1   3.3486235696830784E-002
 Born           2   7.5276645033186493E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2322487960744830     
 Born           1   3.3486235696838146E-002
 Born           2   7.5276645027874025E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4009535703375153     
 Born           1   3.4770642801354029E-002
 Born           2   8.0848742815280662E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1129752965918085     
 Born           1   3.3486235696841386E-002
 Born           2   7.5276645031647468E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2322487960778847     
 Born           1   3.3486235696833157E-002
 Born           2   7.5276645030520454E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7027555209647089     
 Born           1   3.3486235696849713E-002
 Born           2   7.5276645030236488E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1192736058399437     
 Born           1   3.4770642801345494E-002
 Born           2   8.0848742818328544E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.765567434241618     
 Born           1   2.6460089358686850E-002
 Born           2   4.6158761323242751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.937507680933539     
 Born           1   3.4784234081983965E-002
 Born           2   8.1969355513154872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0760493027167075     
 Born           1   3.3483347788221762E-002
 Born           2   7.6286104437877042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6708066990009716     
 Born           1   3.3483347788198024E-002
 Born           2   7.6286104446856689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1584448598558827     
 Born           1   3.3483347788224954E-002
 Born           2   7.6286104439634520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0823956809808370     
 Born           1   3.4784234081997024E-002
 Born           2   8.1969355501162146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3369401940890908     
 Born           1   3.3483347788204908E-002
 Born           2   7.6286104430959466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1584448598529802     
 Born           1   3.3483347788209494E-002
 Born           2   7.6286104435295245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3370331087906795     
 Born           1   3.4784234081988864E-002
 Born           2   8.1969355512241825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0760493027172311     
 Born           1   3.3483347788223171E-002
 Born           2   7.6286104438120296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1584448598563730     
 Born           1   3.3483347788206587E-002
 Born           2   7.6286104437729807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6708066990006158     
 Born           1   3.3483347788222234E-002
 Born           2   7.6286104433178571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0823956809809903     
 Born           1   3.4784234081987893E-002
 Born           2   8.1969355507233123E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   786.47314364866884     
 Born           1   2.6460089358686850E-002
 Born           2   4.6158761323242751E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.937507680933539     
 Born           1   3.4784234081983965E-002
 Born           2   8.1969355513154872E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0760493027167075     
 Born           1   3.3483347788221762E-002
 Born           2   7.6286104437877042E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6708066990009716     
 Born           1   3.3483347788198024E-002
 Born           2   7.6286104446856689E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1584448598558827     
 Born           1   3.3483347788224954E-002
 Born           2   7.6286104439634520E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0823956809808370     
 Born           1   3.4784234081997024E-002
 Born           2   8.1969355501162146E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3369401940890908     
 Born           1   3.3483347788204908E-002
 Born           2   7.6286104430959466E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1584448598529802     
 Born           1   3.3483347788209494E-002
 Born           2   7.6286104435295245E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3370331087906795     
 Born           1   3.4784234081988864E-002
 Born           2   8.1969355512241825E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0760493027172311     
 Born           1   3.3483347788223171E-002
 Born           2   7.6286104438120296E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1584448598563730     
 Born           1   3.3483347788206587E-002
 Born           2   7.6286104437729807E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6708066990006158     
 Born           1   3.3483347788222234E-002
 Born           2   7.6286104433178571E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0823956809809903     
 Born           1   3.4784234081987893E-002
 Born           2   8.1969355507233123E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.862037143604695     
 Born           1   2.6028968553954489E-002
 Born           2   4.5954356998233100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.072092714472237     
 Born           1   3.4414764740529145E-002
 Born           2   8.2126897542333620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0079037287352968     
 Born           1   3.3112685888097952E-002
 Born           2   7.6401042317155045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6117425108007857     
 Born           1   3.3112685888072424E-002
 Born           2   7.6401042321555307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0221277472512718     
 Born           1   3.3112685888095565E-002
 Born           2   7.6401042319127981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0142241597843964     
 Born           1   3.4414764740534759E-002
 Born           2   8.2126897545132637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2188418910585108     
 Born           1   3.3112685888082714E-002
 Born           2   7.6401042330675263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0221277472484047     
 Born           1   3.3112685888090840E-002
 Born           2   7.6401042323062199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2189347201385052     
 Born           1   3.4414764740535161E-002
 Born           2   8.2126897549415033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0079037287357973     
 Born           1   3.3112685888101942E-002
 Born           2   7.6401042326295249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0221277472517505     
 Born           1   3.3112685888080771E-002
 Born           2   7.6401042315680869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6117425108004149     
 Born           1   3.3112685888095336E-002
 Born           2   7.6401042313608322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0142241597845518     
 Born           1   3.4414764740544612E-002
 Born           2   8.2126897545841516E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   746.80775249083183     
 Born           1   2.6028968553954489E-002
 Born           2   4.5954356998233100E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.072092714472237     
 Born           1   3.4414764740529145E-002
 Born           2   8.2126897542333620E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0079037287352968     
 Born           1   3.3112685888097952E-002
 Born           2   7.6401042317155045E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6117425108007857     
 Born           1   3.3112685888072424E-002
 Born           2   7.6401042321555307E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0221277472512718     
 Born           1   3.3112685888095565E-002
 Born           2   7.6401042319127981E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0142241597843964     
 Born           1   3.4414764740534759E-002
 Born           2   8.2126897545132637E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2188418910585108     
 Born           1   3.3112685888082714E-002
 Born           2   7.6401042330675263E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0221277472484047     
 Born           1   3.3112685888090840E-002
 Born           2   7.6401042323062199E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2189347201385052     
 Born           1   3.4414764740535161E-002
 Born           2   8.2126897549415033E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0079037287357973     
 Born           1   3.3112685888101942E-002
 Born           2   7.6401042326295249E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0221277472517505     
 Born           1   3.3112685888080771E-002
 Born           2   7.6401042315680869E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6117425108004149     
 Born           1   3.3112685888095336E-002
 Born           2   7.6401042313608322E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0142241597845518     
 Born           1   3.4414764740544612E-002
 Born           2   8.2126897545841516E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.846768051212969     
 Born           1   2.5374731972445993E-002
 Born           2   4.5296790957376223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.972303471370944     
 Born           1   3.3736816529512860E-002
 Born           2   8.1444585530900392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9168500877394186     
 Born           1   3.2446794290485241E-002
 Born           2   7.5737753882237368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5327745494333667     
 Born           1   3.2446794290462433E-002
 Born           2   7.5737753886811386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8399321661006915     
 Born           1   3.2446794290472897E-002
 Born           2   7.5737753891659803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9230822360691584     
 Born           1   3.3736816529516316E-002
 Born           2   8.1444585534935969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0609806792365726     
 Born           1   3.2446794290462044E-002
 Born           2   7.5737753883114921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8399321660978796     
 Born           1   3.2446794290464862E-002
 Born           2   7.5737753889842382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0610724708473720     
 Born           1   3.3736816529508343E-002
 Born           2   8.1444585533401728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9168500877398937     
 Born           1   3.2446794290473688E-002
 Born           2   7.5737753891762938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8399321661011472     
 Born           1   3.2446794290455667E-002
 Born           2   7.5737753893231069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5327745494329919     
 Born           1   3.2446794290488530E-002
 Born           2   7.5737753879960611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9230822360693116     
 Born           1   3.3736816529515094E-002
 Born           2   8.1444585529218876E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   706.04872388669821     
 Born           1   2.5374731972445993E-002
 Born           2   4.5296790957376223E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.972303471370944     
 Born           1   3.3736816529512860E-002
 Born           2   8.1444585530900392E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9168500877394186     
 Born           1   3.2446794290485241E-002
 Born           2   7.5737753882237368E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5327745494333667     
 Born           1   3.2446794290462433E-002
 Born           2   7.5737753886811386E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8399321661006915     
 Born           1   3.2446794290472897E-002
 Born           2   7.5737753891659803E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9230822360691584     
 Born           1   3.3736816529516316E-002
 Born           2   8.1444585534935969E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0609806792365726     
 Born           1   3.2446794290462044E-002
 Born           2   7.5737753883114921E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8399321660978796     
 Born           1   3.2446794290464862E-002
 Born           2   7.5737753889842382E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0610724708473720     
 Born           1   3.3736816529508343E-002
 Born           2   8.1444585533401728E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9168500877398937     
 Born           1   3.2446794290473688E-002
 Born           2   7.5737753891762938E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8399321661011472     
 Born           1   3.2446794290455667E-002
 Born           2   7.5737753893231069E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5327745494329919     
 Born           1   3.2446794290488530E-002
 Born           2   7.5737753879960611E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9230822360693116     
 Born           1   3.3736816529515094E-002
 Born           2   8.1444585529218876E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   55.345802734696264     
 Born           1   2.4606473226063724E-002
 Born           2   4.4359040417828989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.712832201689416     
 Born           1   3.2880379166672101E-002
 Born           2   8.0193970774695517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8154248989328772     
 Born           1   3.1611285421306409E-002
 Born           2   7.4550049670596435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4447849312749956     
 Born           1   3.1611285421292157E-002
 Born           2   7.4550049666724871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6369539002140678     
 Born           1   3.1611285421304196E-002
 Born           2   7.4550049650955462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8215291736801751     
 Born           1   3.2880379166685306E-002
 Born           2   8.0193970760744477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8851036056992632     
 Born           1   3.1611285421288653E-002
 Born           2   7.4550049670271879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6369539002113482     
 Born           1   3.1611285421288049E-002
 Born           2   7.4550049669469529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8851937334307873     
 Born           1   3.2880379166675307E-002
 Born           2   8.0193970763687246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8154248989333284     
 Born           1   3.1611285421307568E-002
 Born           2   7.4550049671672018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6369539002145110     
 Born           1   3.1611285421285565E-002
 Born           2   7.4550049669389271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4447849312746177     
 Born           1   3.1611285421303446E-002
 Born           2   7.4550049658140145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8215291736803221     
 Born           1   3.2880379166686985E-002
 Born           2   8.0193970762180842E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   667.50980663224277     
 Born           1   2.4606473226063724E-002
 Born           2   4.4359040417828989E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.712832201689416     
 Born           1   3.2880379166672101E-002
 Born           2   8.0193970774695517E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8154248989328772     
 Born           1   3.1611285421306409E-002
 Born           2   7.4550049670596435E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4447849312749956     
 Born           1   3.1611285421292157E-002
 Born           2   7.4550049666724871E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6369539002140678     
 Born           1   3.1611285421304196E-002
 Born           2   7.4550049650955462E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8215291736801751     
 Born           1   3.2880379166685306E-002
 Born           2   8.0193970760744477E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8851036056992632     
 Born           1   3.1611285421288653E-002
 Born           2   7.4550049670271879E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6369539002113482     
 Born           1   3.1611285421288049E-002
 Born           2   7.4550049669469529E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8851937334307873     
 Born           1   3.2880379166675307E-002
 Born           2   8.0193970763687246E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8154248989333284     
 Born           1   3.1611285421307568E-002
 Born           2   7.4550049671672018E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6369539002145110     
 Born           1   3.1611285421285565E-002
 Born           2   7.4550049669389271E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4447849312746177     
 Born           1   3.1611285421303446E-002
 Born           2   7.4550049658140145E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8215291736803221     
 Born           1   3.2880379166686985E-002
 Born           2   8.0193970762180842E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   47.253456181867520     
 Born           1   2.3839497120929344E-002
 Born           2   4.3336511765500467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.389190295281383     
 Born           1   3.1991171402874836E-002
 Born           2   7.8704644269917036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7168071174943798     
 Born           1   3.0746604578005134E-002
 Born           2   7.3145123002944275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3592158583193301     
 Born           1   3.0746604577994566E-002
 Born           2   7.3145123004069975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4395774544419941     
 Born           1   3.0746604578003094E-002
 Born           2   7.3145122999614026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7227705217504448     
 Born           1   3.1991171402876585E-002
 Born           2   7.8704644262749850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7140753535733797     
 Born           1   3.0746604577986687E-002
 Born           2   7.3145123014675369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4395774544393394     
 Born           1   3.0746604577990930E-002
 Born           2   7.3145123010760071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7141635790850334     
 Born           1   3.1991171402873740E-002
 Born           2   7.8704644254287055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7168071174947990     
 Born           1   3.0746604577992744E-002
 Born           2   7.3145123016615617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4395774544424187     
 Born           1   3.0746604577990277E-002
 Born           2   7.3145123005257745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3592158583189549     
 Born           1   3.0746604577999707E-002
 Born           2   7.3145123003048778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7227705217505900     
 Born           1   3.1991171402877459E-002
 Born           2   7.8704644252635043E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   633.97710738240835     
 Born           1   2.3839497120929344E-002
 Born           2   4.3336511765500467E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.389190295281383     
 Born           1   3.1991171402874836E-002
 Born           2   7.8704644269917036E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7168071174943798     
 Born           1   3.0746604578005134E-002
 Born           2   7.3145123002944275E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3592158583193301     
 Born           1   3.0746604577994566E-002
 Born           2   7.3145123004069975E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4395774544419941     
 Born           1   3.0746604578003094E-002
 Born           2   7.3145122999614026E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7227705217504448     
 Born           1   3.1991171402876585E-002
 Born           2   7.8704644262749850E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7140753535733797     
 Born           1   3.0746604577986687E-002
 Born           2   7.3145123014675369E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4395774544393394     
 Born           1   3.0746604577990930E-002
 Born           2   7.3145123010760071E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7141635790850334     
 Born           1   3.1991171402873740E-002
 Born           2   7.8704644254287055E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7168071174947990     
 Born           1   3.0746604577992744E-002
 Born           2   7.3145123016615617E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4395774544424187     
 Born           1   3.0746604577990277E-002
 Born           2   7.3145123005257745E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3592158583189549     
 Born           1   3.0746604577999707E-002
 Born           2   7.3145123003048778E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7227705217505900     
 Born           1   3.1991171402877459E-002
 Born           2   7.8704644252635043E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   38.401664384742716     
 Born           1   2.3170901838711917E-002
 Born           2   4.2401336549952284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.073241505235522     
 Born           1   3.1197355957932452E-002
 Born           2   7.7281006223346783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6320747421010968     
 Born           1   2.9976064343074912E-002
 Born           2   7.1806231439624786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2856869880873414     
 Born           1   2.9976064343063043E-002
 Born           2   7.1806231436992356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2699828853972326     
 Born           1   2.9976064343080745E-002
 Born           2   7.1806231435531028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6379083378633390     
 Born           1   3.1197355957923414E-002
 Born           2   7.7281006223774948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5671176139606988     
 Born           1   2.9976064343070534E-002
 Born           2   7.1806231430242778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2699828853946409     
 Born           1   2.9976064343070701E-002
 Born           2   7.1806231427202092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5672040542867602     
 Born           1   3.1197355957919205E-002
 Born           2   7.7281006222888884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6320747421015094     
 Born           1   2.9976064343072994E-002
 Born           2   7.1806231432842884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2699828853976305     
 Born           1   2.9976064343061111E-002
 Born           2   7.1806231439931479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2856869880869617     
 Born           1   2.9976064343076606E-002
 Born           2   7.1806231429677299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6379083378634878     
 Born           1   3.1197355957912964E-002
 Born           2   7.7281006225001750E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   607.31469372279400     
 Born           1   2.3170901838711917E-002
 Born           2   4.2401336549952284E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.073241505235522     
 Born           1   3.1197355957932452E-002
 Born           2   7.7281006223346783E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6320747421010968     
 Born           1   2.9976064343074912E-002
 Born           2   7.1806231439624786E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2856869880873414     
 Born           1   2.9976064343063043E-002
 Born           2   7.1806231436992356E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2699828853972326     
 Born           1   2.9976064343080745E-002
 Born           2   7.1806231435531028E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6379083378633390     
 Born           1   3.1197355957923414E-002
 Born           2   7.7281006223774948E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5671176139606988     
 Born           1   2.9976064343070534E-002
 Born           2   7.1806231430242778E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2699828853946409     
 Born           1   2.9976064343070701E-002
 Born           2   7.1806231427202092E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5672040542867602     
 Born           1   3.1197355957919205E-002
 Born           2   7.7281006222888884E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6320747421015094     
 Born           1   2.9976064343072994E-002
 Born           2   7.1806231432842884E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2699828853976305     
 Born           1   2.9976064343061111E-002
 Born           2   7.1806231439931479E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2856869880869617     
 Born           1   2.9976064343076606E-002
 Born           2   7.1806231429677299E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6379083378634878     
 Born           1   3.1197355957912964E-002
 Born           2   7.7281006225001750E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   29.370648613406370     
 Born           1   2.2669937464534808E-002
 Born           2   4.1680995028211953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8229696396066206     
 Born           1   3.0593731282972096E-002
 Born           2   7.6156968235849618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5691063866623076     
 Born           1   2.9390747080324537E-002
 Born           2   7.0750778820579221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2310407782991297     
 Born           1   2.9390747080315763E-002
 Born           2   7.0750778822435483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1439456454454131     
 Born           1   2.9390747080324641E-002
 Born           2   7.0750778833495674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5748394602467175     
 Born           1   3.0593731282977255E-002
 Born           2   7.6156968235103104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4579020820073687     
 Born           1   2.9390747080317480E-002
 Born           2   7.0750778829249450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1439456454428880     
 Born           1   2.9390747080320360E-002
 Born           2   7.0750778818379388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4579871259906456     
 Born           1   3.0593731282971270E-002
 Born           2   7.6156968244103527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5691063866627051     
 Born           1   2.9390747080322823E-002
 Born           2   7.0750778824660293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1439456454458004     
 Born           1   2.9390747080318018E-002
 Born           2   7.0750778816480693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2310407782987518     
 Born           1   2.9390747080326157E-002
 Born           2   7.0750778826215310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5748394602468632     
 Born           1   3.0593731282965983E-002
 Born           2   7.6156968248709109E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   588.52029484077286     
 Born           1   2.2669937464534808E-002
 Born           2   4.1680995028211953E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8229696396066206     
 Born           1   3.0593731282972096E-002
 Born           2   7.6156968235849618E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5691063866623076     
 Born           1   2.9390747080324537E-002
 Born           2   7.0750778820579221E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2310407782991297     
 Born           1   2.9390747080315763E-002
 Born           2   7.0750778822435483E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1439456454454131     
 Born           1   2.9390747080324641E-002
 Born           2   7.0750778833495674E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5748394602467175     
 Born           1   3.0593731282977255E-002
 Born           2   7.6156968235103104E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4579020820073687     
 Born           1   2.9390747080317480E-002
 Born           2   7.0750778829249450E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1439456454428880     
 Born           1   2.9390747080320360E-002
 Born           2   7.0750778818379388E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4579871259906456     
 Born           1   3.0593731282971270E-002
 Born           2   7.6156968244103527E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5691063866627051     
 Born           1   2.9390747080322823E-002
 Born           2   7.0750778824660293E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1439456454458004     
 Born           1   2.9390747080318018E-002
 Born           2   7.0750778816480693E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2310407782987518     
 Born           1   2.9390747080326157E-002
 Born           2   7.0750778826215310E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5748394602468632     
 Born           1   3.0593731282965983E-002
 Born           2   7.6156968248709109E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   20.466523386072350     
 Born           1   2.2379130061579197E-002
 Born           2   4.1256461974046602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6737521317639565     
 Born           1   3.0240357011927385E-002
 Born           2   7.5485586504140555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5327155841713331     
 Born           1   2.9048286302833362E-002
 Born           2   7.0120880624648913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1994583089676576     
 Born           1   2.9048286302809940E-002
 Born           2   7.0120880640125600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0711045966940445     
 Born           1   2.9048286302817604E-002
 Born           2   7.0120880643390377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5383892178679774     
 Born           1   3.0240357011928305E-002
 Born           2   7.5485586501878964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3947824306052947     
 Born           1   2.9048286302811161E-002
 Born           2   7.0120880643607001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0711045966915629     
 Born           1   2.9048286302807046E-002
 Born           2   7.0120880646184868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3948666444889186     
 Born           1   3.0240357011914087E-002
 Born           2   7.5485586510233595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5327155841717066     
 Born           1   2.9048286302828508E-002
 Born           2   7.0120880636329416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0711045966944459     
 Born           1   2.9048286302809142E-002
 Born           2   7.0120880639227163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1994583089672801     
 Born           1   2.9048286302823110E-002
 Born           2   7.0120880637200437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5383892178681191     
 Born           1   3.0240357011910697E-002
 Born           2   7.5485586511804645E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   578.00387744644183     
 Born           1   2.2379130061579197E-002
 Born           2   4.1256461974046602E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6737521317639565     
 Born           1   3.0240357011927385E-002
 Born           2   7.5485586504140555E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5327155841713331     
 Born           1   2.9048286302833362E-002
 Born           2   7.0120880624648913E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1994583089676576     
 Born           1   2.9048286302809940E-002
 Born           2   7.0120880640125600E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0711045966940445     
 Born           1   2.9048286302817604E-002
 Born           2   7.0120880643390377E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5383892178679774     
 Born           1   3.0240357011928305E-002
 Born           2   7.5485586501878964E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3947824306052947     
 Born           1   2.9048286302811161E-002
 Born           2   7.0120880643607001E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0711045966915629     
 Born           1   2.9048286302807046E-002
 Born           2   7.0120880646184868E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3948666444889186     
 Born           1   3.0240357011914087E-002
 Born           2   7.5485586510233595E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5327155841717066     
 Born           1   2.9048286302828508E-002
 Born           2   7.0120880636329416E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0711045966944459     
 Born           1   2.9048286302809142E-002
 Born           2   7.0120880639227163E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1994583089672801     
 Born           1   2.9048286302823110E-002
 Born           2   7.0120880637200437E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5383892178681191     
 Born           1   3.0240357011910697E-002
 Born           2   7.5485586511804645E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   49.057558786433226     
 Born           1   2.1227491481286446E-002
 Born           2   3.9537695786104064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0635443449809472     
 Born           1   2.8822788227685484E-002
 Born           2   7.2713974871682315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3895193880232046     
 Born           1   2.7675649061756267E-002
 Born           2   6.7523497102468290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0751753542446765     
 Born           1   2.7675649061746105E-002
 Born           2   6.7523497102635528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7844701926544904     
 Born           1   2.7675649061760579E-002
 Born           2   6.7523497099677960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3949510247641737     
 Born           1   2.8822788227692110E-002
 Born           2   7.2713974867401397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1463998468172063     
 Born           1   2.7675649061746754E-002
 Born           2   6.7523497097973269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7844701926521305     
 Born           1   2.7675649061750889E-002
 Born           2   6.7523497097374342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1464806551057078     
 Born           1   2.8822788227687982E-002
 Born           2   7.2713974868118109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3895193880235630     
 Born           1   2.7675649061765277E-002
 Born           2   6.7523497096098656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7844701926548687     
 Born           1   2.7675649061744998E-002
 Born           2   6.7523497104896780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0751753542443123     
 Born           1   2.7675649061753127E-002
 Born           2   6.7523497108516728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3949510247643149     
 Born           1   2.8822788227685182E-002
 Born           2   7.2713974866394241E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   538.75692562987729     
 Born           1   2.1227491481286446E-002
 Born           2   3.9537695786104064E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0635443449809472     
 Born           1   2.8822788227685484E-002
 Born           2   7.2713974871682315E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3895193880232046     
 Born           1   2.7675649061756267E-002
 Born           2   6.7523497102468290E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0751753542446765     
 Born           1   2.7675649061746105E-002
 Born           2   6.7523497102635528E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7844701926544904     
 Born           1   2.7675649061760579E-002
 Born           2   6.7523497099677960E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3949510247641737     
 Born           1   2.8822788227692110E-002
 Born           2   7.2713974867401397E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1463998468172063     
 Born           1   2.7675649061746754E-002
 Born           2   6.7523497097973269E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7844701926521305     
 Born           1   2.7675649061750889E-002
 Born           2   6.7523497097374342E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1464806551057078     
 Born           1   2.8822788227687982E-002
 Born           2   7.2713974868118109E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3895193880235630     
 Born           1   2.7675649061765277E-002
 Born           2   6.7523497096098656E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7844701926548687     
 Born           1   2.7675649061744998E-002
 Born           2   6.7523497104896780E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0751753542443123     
 Born           1   2.7675649061753127E-002
 Born           2   6.7523497108516728E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3949510247643149     
 Born           1   2.8822788227685182E-002
 Born           2   7.2713974866394241E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.93193969264915     
 Born           1   1.7249846018455847E-002
 Born           2   3.3288510923902697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8936506718006916     
 Born           1   2.3767091757435646E-002
 Born           2   6.2179032619194132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9024264700889499     
 Born           1   2.2789814486253088E-002
 Born           2   5.7674674531064512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6523522087979230     
 Born           1   2.2789814486240997E-002
 Born           2   5.7674674529862965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8093892550072592     
 Born           1   2.2789814486254199E-002
 Born           2   5.7674674531203249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9069630555527028     
 Born           1   2.3767091757436392E-002
 Born           2   6.2179032618036976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3014225121837089     
 Born           1   2.2789814486238801E-002
 Born           2   5.7674674535103639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8093892550053328     
 Born           1   2.2789814486239839E-002
 Born           2   5.7674674532074026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3014905016282801     
 Born           1   2.3767091757436673E-002
 Born           2   6.2179032624029877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9024264700892266     
 Born           1   2.2789814486252877E-002
 Born           2   5.7674674536688872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8093892550075559     
 Born           1   2.2789814486242364E-002
 Born           2   5.7674674534420938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6523522087976004     
 Born           1   2.2789814486252696E-002
 Born           2   5.7674674534319619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9069630555528292     
 Born           1   2.3767091757438984E-002
 Born           2   6.2179032623306741E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.55268922235780     
 Born           1   1.7249846018455847E-002
 Born           2   3.3288510923902697E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8936506718006916     
 Born           1   2.3767091757435646E-002
 Born           2   6.2179032619194132E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.9024264700889499     
 Born           1   2.2789814486253088E-002
 Born           2   5.7674674531064512E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6523522087979230     
 Born           1   2.2789814486240997E-002
 Born           2   5.7674674529862965E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.8093892550072592     
 Born           1   2.2789814486254199E-002
 Born           2   5.7674674531203249E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.9069630555527028     
 Born           1   2.3767091757436392E-002
 Born           2   6.2179032618036976E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.3014225121837089     
 Born           1   2.2789814486238801E-002
 Born           2   5.7674674535103639E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.8093892550053328     
 Born           1   2.2789814486239839E-002
 Born           2   5.7674674532074026E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.3014905016282801     
 Born           1   2.3767091757436673E-002
 Born           2   6.2179032624029877E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.9024264700892266     
 Born           1   2.2789814486252877E-002
 Born           2   5.7674674536688872E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.8093892550075559     
 Born           1   2.2789814486242364E-002
 Born           2   5.7674674534420938E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6523522087976004     
 Born           1   2.2789814486252696E-002
 Born           2   5.7674674534319619E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.9069630555528292     
 Born           1   2.3767091757438984E-002
 Born           2   6.2179032623306741E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   92.024620080929864     
 Born           1   1.3578065622243968E-002
 Born           2   2.7234230308198738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0107944268701265     
 Born           1   1.8955043438745860E-002
 Born           2   5.1575517113372061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4612176964936541     
 Born           1   1.8148154860849128E-002
 Born           2   4.7781369826910302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2692891693016335     
 Born           1   1.8148154860846515E-002
 Born           2   4.7781369823026460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9260837963787178     
 Born           1   1.8148154860856684E-002
 Born           2   4.7781369824764307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4648664296257112     
 Born           1   1.8955043438745996E-002
 Born           2   5.1575517115045208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5359512119477272     
 Born           1   1.8148154860852254E-002
 Born           2   4.7781369823189768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9260837963771933     
 Born           1   1.8148154860846144E-002
 Born           2   4.7781369829365939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5360062647729791     
 Born           1   1.8955043438742006E-002
 Born           2   5.1575517115541143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4612176964938610     
 Born           1   1.8148154860860303E-002
 Born           2   4.7781369823615134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9260837963789306     
 Born           1   1.8148154860846945E-002
 Born           2   4.7781369828098222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2692891693013615     
 Born           1   1.8148154860852955E-002
 Born           2   4.7781369827300927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4648664296258005     
 Born           1   1.8955043438745892E-002
 Born           2   5.1575517112854944E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.70991004296513     
 Born           1   1.3578065622243968E-002
 Born           2   2.7234230308198738E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0107944268701265     
 Born           1   1.8955043438745860E-002
 Born           2   5.1575517113372061E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4612176964936541     
 Born           1   1.8148154860849128E-002
 Born           2   4.7781369826910302E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2692891693016335     
 Born           1   1.8148154860846515E-002
 Born           2   4.7781369823026460E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9260837963787178     
 Born           1   1.8148154860856684E-002
 Born           2   4.7781369824764307E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4648664296257112     
 Born           1   1.8955043438745996E-002
 Born           2   5.1575517115045208E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5359512119477272     
 Born           1   1.8148154860852254E-002
 Born           2   4.7781369823189768E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9260837963771933     
 Born           1   1.8148154860846144E-002
 Born           2   4.7781369829365939E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5360062647729791     
 Born           1   1.8955043438742006E-002
 Born           2   5.1575517115541143E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4612176964938610     
 Born           1   1.8148154860860303E-002
 Born           2   4.7781369823615134E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9260837963789306     
 Born           1   1.8148154860846945E-002
 Born           2   4.7781369828098222E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2692891693013615     
 Born           1   1.8148154860852955E-002
 Born           2   4.7781369827300927E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4648664296258005     
 Born           1   1.8955043438745892E-002
 Born           2   5.1575517112854944E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.896117025979414     
 Born           1   1.3196981047643594E-002
 Born           2   2.6922825430946275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1671487867519401     
 Born           1   1.8551059988565394E-002
 Born           2   5.1261458547936122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3988215321034527     
 Born           1   1.7748532451311388E-002
 Born           2   4.7471280169130056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2152029767800552     
 Born           1   1.7748532451295866E-002
 Born           2   4.7471280174169143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8012618374853124     
 Born           1   1.7748532451306063E-002
 Born           2   4.7471280170981047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4024406354844985     
 Born           1   1.8551059988568062E-002
 Born           2   5.1261458541908561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4278101152674281     
 Born           1   1.7748532451299065E-002
 Born           2   4.7471280168753858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8012618374838376     
 Born           1   1.7748532451301050E-002
 Born           2   4.7471280167535547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4278649934177978     
 Born           1   1.8551059988568323E-002
 Born           2   5.1261458540264741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3988215321036526     
 Born           1   1.7748532451304522E-002
 Born           2   4.7471280169851952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8012618374855296     
 Born           1   1.7748532451300727E-002
 Born           2   4.7471280167817989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2152029767797758     
 Born           1   1.7748532451306281E-002
 Born           2   4.7471280175427597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4024406354845826     
 Born           1   1.8551059988567330E-002
 Born           2   5.1261458540112777E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.26764636523791     
 Born           1   1.3196981047643594E-002
 Born           2   2.6922825430946275E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1671487867519401     
 Born           1   1.8551059988565394E-002
 Born           2   5.1261458547936122E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3988215321034527     
 Born           1   1.7748532451311388E-002
 Born           2   4.7471280169130056E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2152029767800552     
 Born           1   1.7748532451295866E-002
 Born           2   4.7471280174169143E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8012618374853124     
 Born           1   1.7748532451306063E-002
 Born           2   4.7471280170981047E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4024406354844985     
 Born           1   1.8551059988568062E-002
 Born           2   5.1261458541908561E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4278101152674281     
 Born           1   1.7748532451299065E-002
 Born           2   4.7471280168753858E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8012618374838376     
 Born           1   1.7748532451301050E-002
 Born           2   4.7471280167535547E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4278649934177978     
 Born           1   1.8551059988568323E-002
 Born           2   5.1261458540264741E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3988215321036526     
 Born           1   1.7748532451304522E-002
 Born           2   4.7471280169851952E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8012618374855296     
 Born           1   1.7748532451300727E-002
 Born           2   4.7471280167817989E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2152029767797758     
 Born           1   1.7748532451306281E-002
 Born           2   4.7471280175427597E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4024406354845826     
 Born           1   1.8551059988567330E-002
 Born           2   5.1261458540112777E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.181541175592734     
 Born           1   1.3988531449774829E-002
 Born           2   2.8948926163165387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3446211181953194     
 Born           1   1.9823029069382526E-002
 Born           2   5.5388248149334860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4568144716175226     
 Born           1   1.8952804717437415E-002
 Born           2   5.1282155433734705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2657579139783650     
 Born           1   1.8952804717427770E-002
 Born           2   5.1282155440138701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9175903629009419     
 Born           1   1.8952804717435805E-002
 Born           2   5.1282155438847504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4607761800838071     
 Born           1   1.9823029069384747E-002
 Born           2   5.5388248148194056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5286896616824484     
 Born           1   1.8952804717420953E-002
 Born           2   5.1282155442180755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9175903628993591     
 Born           1   1.8952804717425702E-002
 Born           2   5.1282155438370801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5287501360642910     
 Born           1   1.9823029069386235E-002
 Born           2   5.5388248154078272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4568144716177327     
 Born           1   1.8952804717432888E-002
 Born           2   5.1282155438334480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9175903629011621     
 Born           1   1.8952804717427368E-002
 Born           2   5.1282155435811027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2657579139780506     
 Born           1   1.8952804717438876E-002
 Born           2   5.1282155434375265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4607761800839014     
 Born           1   1.9823029069389427E-002
 Born           2   5.5388248151667386E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.10677124328589     
 Born           1   1.3988531449774829E-002
 Born           2   2.8948926163165387E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3446211181953194     
 Born           1   1.9823029069382526E-002
 Born           2   5.5388248149334860E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4568144716175226     
 Born           1   1.8952804717437415E-002
 Born           2   5.1282155433734705E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2657579139783650     
 Born           1   1.8952804717427770E-002
 Born           2   5.1282155440138701E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9175903629009419     
 Born           1   1.8952804717435805E-002
 Born           2   5.1282155438847504E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4607761800838071     
 Born           1   1.9823029069384747E-002
 Born           2   5.5388248148194056E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5286896616824484     
 Born           1   1.8952804717420953E-002
 Born           2   5.1282155442180755E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9175903628993591     
 Born           1   1.8952804717425702E-002
 Born           2   5.1282155438370801E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5287501360642910     
 Born           1   1.9823029069386235E-002
 Born           2   5.5388248154078272E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4568144716177327     
 Born           1   1.8952804717432888E-002
 Born           2   5.1282155438334480E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9175903629011621     
 Born           1   1.8952804717427368E-002
 Born           2   5.1282155435811027E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2657579139780506     
 Born           1   1.8952804717438876E-002
 Born           2   5.1282155434375265E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4607761800839014     
 Born           1   1.9823029069389427E-002
 Born           2   5.5388248151667386E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.592192992195216     
 Born           1   1.4845308294616347E-002
 Born           2   3.1110095374602359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7291212695654368     
 Born           1   2.1203447577032998E-002
 Born           2   5.9816866680212194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5216385938646129     
 Born           1   2.0260676275113285E-002
 Born           2   5.5372655140981664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3222577969779699     
 Born           1   2.0260676275101430E-002
 Born           2   5.5372655148865603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0476104937692621     
 Born           1   2.0260676275119599E-002
 Born           2   5.5372655148237769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5259721331063838     
 Born           1   2.1203447577037883E-002
 Born           2   5.9816866680531959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6414392277334340     
 Born           1   2.0260676275099990E-002
 Born           2   5.5372655151910632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0476104937675688     
 Born           1   2.0260676275099965E-002
 Born           2   5.5372655152703170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6415057650901042     
 Born           1   2.1203447577035961E-002
 Born           2   5.9816866681259608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5216385938648280     
 Born           1   2.0260676275116140E-002
 Born           2   5.5372655145488516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0476104937694926     
 Born           1   2.0260676275094220E-002
 Born           2   5.5372655153825835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3222577969776037     
 Born           1   2.0260676275111481E-002
 Born           2   5.5372655144812171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5259721331064835     
 Born           1   2.1203447577037571E-002
 Born           2   5.9816866684950896E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.96740960058122     
 Born           1   1.4845308294616347E-002
 Born           2   3.1110095374602359E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7291212695654368     
 Born           1   2.1203447577032998E-002
 Born           2   5.9816866680212194E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5216385938646129     
 Born           1   2.0260676275113285E-002
 Born           2   5.5372655140981664E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3222577969779699     
 Born           1   2.0260676275101430E-002
 Born           2   5.5372655148865603E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0476104937692621     
 Born           1   2.0260676275119599E-002
 Born           2   5.5372655148237769E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5259721331063838     
 Born           1   2.1203447577037883E-002
 Born           2   5.9816866680531959E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6414392277334340     
 Born           1   2.0260676275099990E-002
 Born           2   5.5372655151910632E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0476104937675688     
 Born           1   2.0260676275099965E-002
 Born           2   5.5372655152703170E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6415057650901042     
 Born           1   2.1203447577035961E-002
 Born           2   5.9816866681259608E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5216385938648280     
 Born           1   2.0260676275116140E-002
 Born           2   5.5372655145488516E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0476104937694926     
 Born           1   2.0260676275094220E-002
 Born           2   5.5372655153825835E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3222577969776037     
 Born           1   2.0260676275111481E-002
 Born           2   5.5372655144812171E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5259721331064835     
 Born           1   2.1203447577037571E-002
 Born           2   5.9816866684950896E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.751135806770634     
 Born           1   1.5725168848623454E-002
 Born           2   3.3301572188611391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2776451542804033     
 Born           1   2.2627650361110044E-002
 Born           2   6.4342353948108874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5903420971057378     
 Born           1   2.1610862909306128E-002
 Born           2   5.9553412306008498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3821287750315003     
 Born           1   2.1610862909299158E-002
 Born           2   5.9553412303405315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1854004808697223     
 Born           1   2.1610862909306416E-002
 Born           2   5.9553412304797831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5950585505579120     
 Born           1   2.2627650361114398E-002
 Born           2   6.4342353948090416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7609233129845037     
 Born           1   2.1610862909294825E-002
 Born           2   5.9553412303455392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1854004808679339     
 Born           1   2.1610862909297507E-002
 Born           2   5.9553412304049447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7609960829503524     
 Born           1   2.2627650361119328E-002
 Born           2   6.4342353943752591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5903420971059503     
 Born           1   2.1610862909306028E-002
 Born           2   5.9553412306630309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1854004808699785     
 Born           1   2.1610862909294416E-002
 Born           2   5.9553412303961450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3821287750310964     
 Born           1   2.1610862909307835E-002
 Born           2   5.9553412300787028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5950585505580475     
 Born           1   2.2627650361120265E-002
 Born           2   6.4342353947829137E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.78860612369772     
 Born           1   1.5725168848623454E-002
 Born           2   3.3301572188611391E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2776451542804033     
 Born           1   2.2627650361110044E-002
 Born           2   6.4342353948108874E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5903420971057378     
 Born           1   2.1610862909306128E-002
 Born           2   5.9553412306008498E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3821287750315003     
 Born           1   2.1610862909299158E-002
 Born           2   5.9553412303405315E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1854004808697223     
 Born           1   2.1610862909306416E-002
 Born           2   5.9553412304797831E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5950585505579120     
 Born           1   2.2627650361114398E-002
 Born           2   6.4342353948090416E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7609233129845037     
 Born           1   2.1610862909294825E-002
 Born           2   5.9553412303455392E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1854004808679339     
 Born           1   2.1610862909297507E-002
 Born           2   5.9553412304049447E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7609960829503524     
 Born           1   2.2627650361119328E-002
 Born           2   6.4342353943752591E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5903420971059503     
 Born           1   2.1610862909306028E-002
 Born           2   5.9553412306630309E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1854004808699785     
 Born           1   2.1610862909294416E-002
 Born           2   5.9553412303961450E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3821287750310964     
 Born           1   2.1610862909307835E-002
 Born           2   5.9553412300787028E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5950585505580475     
 Born           1   2.2627650361120265E-002
 Born           2   6.4342353947829137E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.309150759263403     
 Born           1   1.6552574294392823E-002
 Born           2   3.5340879113215889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.866996846170242     
 Born           1   2.3975535484248592E-002
 Born           2   6.8591756750038143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6569158343982098     
 Born           1   2.2889359680334946E-002
 Born           2   6.3479721316837403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4401348108924745     
 Born           1   2.2889359680317984E-002
 Born           2   6.3479721310834202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3189091634203360     
 Born           1   2.2889359680333125E-002
 Born           2   6.3479721311437086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6619934267965926     
 Born           1   2.3975535484258750E-002
 Born           2   6.8591756743152090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8766920031529022     
 Born           1   2.2889359680325988E-002
 Born           2   6.3479721303786102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3189091634184318     
 Born           1   2.2889359680322623E-002
 Born           2   6.3479721312442969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8767706411106917     
 Born           1   2.3975535484249667E-002
 Born           2   6.8591756750081891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6569158343984132     
 Born           1   2.2889359680338572E-002
 Born           2   6.3479721304841424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3189091634206034     
 Born           1   2.2889359680324930E-002
 Born           2   6.3479721309284755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4401348108920222     
 Born           1   2.2889359680336185E-002
 Born           2   6.3479721307626807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6619934267967178     
 Born           1   2.3975535484256728E-002
 Born           2   6.8591756745246539E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.51589605454467     
 Born           1   1.6552574294392823E-002
 Born           2   3.5340879113215889E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.866996846170242     
 Born           1   2.3975535484248592E-002
 Born           2   6.8591756750038143E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6569158343982098     
 Born           1   2.2889359680334946E-002
 Born           2   6.3479721316837403E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4401348108924745     
 Born           1   2.2889359680317984E-002
 Born           2   6.3479721310834202E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3189091634203360     
 Born           1   2.2889359680333125E-002
 Born           2   6.3479721311437086E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6619934267965926     
 Born           1   2.3975535484258750E-002
 Born           2   6.8591756743152090E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8766920031529022     
 Born           1   2.2889359680325988E-002
 Born           2   6.3479721303786102E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3189091634184318     
 Born           1   2.2889359680322623E-002
 Born           2   6.3479721312442969E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8767706411106917     
 Born           1   2.3975535484249667E-002
 Born           2   6.8591756750081891E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6569158343984132     
 Born           1   2.2889359680338572E-002
 Born           2   6.3479721304841424E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3189091634206034     
 Born           1   2.2889359680324930E-002
 Born           2   6.3479721309284755E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4401348108920222     
 Born           1   2.2889359680336185E-002
 Born           2   6.3479721307626807E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6619934267967178     
 Born           1   2.3975535484256728E-002
 Born           2   6.8591756745246539E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.533091224528576     
 Born           1   1.7218807776382586E-002
 Born           2   3.6969267872176295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.272274293797652     
 Born           1   2.5069129606778370E-002
 Born           2   7.2018025887945908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7120308540702913     
 Born           1   2.3927091353410535E-002
 Born           2   6.6645866156479856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4881501005877447     
 Born           1   2.3927091353388292E-002
 Born           2   6.6645866168980395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4294308420352775     
 Born           1   2.3927091353406621E-002
 Born           2   6.6645866171644334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7174000268932639     
 Born           1   2.5069129606775310E-002
 Born           2   7.2018025887017885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9725259565603217     
 Born           1   2.3927091353400640E-002
 Born           2   6.6645866158614487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4294308420332489     
 Born           1   2.3927091353395494E-002
 Born           2   6.6645866159575659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9726093244663607     
 Born           1   2.5069129606774085E-002
 Born           2   7.2018025884132620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7120308540704940     
 Born           1   2.3927091353412290E-002
 Born           2   6.6645866161428493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4294308420355137     
 Born           1   2.3927091353398856E-002
 Born           2   6.6645866160530001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4881501005872499     
 Born           1   2.3927091353403113E-002
 Born           2   6.6645866163053048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7174000268933851     
 Born           1   2.5069129606772204E-002
 Born           2   7.2018025890719853E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.59442520707211     
 Born           1   1.7218807776382586E-002
 Born           2   3.6969267872176295E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.272274293797652     
 Born           1   2.5069129606778370E-002
 Born           2   7.2018025887945908E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7120308540702913     
 Born           1   2.3927091353410535E-002
 Born           2   6.6645866156479856E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4881501005877447     
 Born           1   2.3927091353388292E-002
 Born           2   6.6645866168980395E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4294308420352775     
 Born           1   2.3927091353406621E-002
 Born           2   6.6645866171644334E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7174000268932639     
 Born           1   2.5069129606775310E-002
 Born           2   7.2018025887017885E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9725259565603217     
 Born           1   2.3927091353400640E-002
 Born           2   6.6645866158614487E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4294308420332489     
 Born           1   2.3927091353395494E-002
 Born           2   6.6645866159575659E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9726093244663607     
 Born           1   2.5069129606774085E-002
 Born           2   7.2018025884132620E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7120308540704940     
 Born           1   2.3927091353412290E-002
 Born           2   6.6645866161428493E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4294308420355137     
 Born           1   2.3927091353398856E-002
 Born           2   6.6645866160530001E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4881501005872499     
 Born           1   2.3927091353403113E-002
 Born           2   6.6645866163053048E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7174000268933851     
 Born           1   2.5069129606772204E-002
 Born           2   7.2018025890719853E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.332375623595425     
 Born           1   1.7603585293586334E-002
 Born           2   3.7903005884791568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.201521004969795     
 Born           1   2.5706614428445539E-002
 Born           2   7.4004516975546727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7448033649730517     
 Born           1   2.4532237628540773E-002
 Born           2   6.8481722381947958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5166966874776229     
 Born           1   2.4532237628538574E-002
 Born           2   6.8481722380276660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4951445558664682     
 Born           1   2.4532237628547126E-002
 Born           2   6.8481722380411467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7503411954578640     
 Born           1   2.5706614428447318E-002
 Born           2   7.4004516972371709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0295053170795510     
 Born           1   2.4532237628545835E-002
 Born           2   6.8481722381218317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4951445558643988     
 Born           1   2.4532237628535951E-002
 Born           2   6.8481722378691136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0295914158981594     
 Born           1   2.5706614428439557E-002
 Born           2   7.4004516985399238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7448033649732613     
 Born           1   2.4532237628558690E-002
 Born           2   6.8481722377143777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4951445558667160     
 Born           1   2.4532237628540163E-002
 Born           2   6.8481722383751786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5166966874771235     
 Born           1   2.4532237628552597E-002
 Born           2   6.8481722380754631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7503411954579997     
 Born           1   2.5706614428435526E-002
 Born           2   7.4004516992716329E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.14221970721599     
 Born           1   1.7603585293586334E-002
 Born           2   3.7903005884791568E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.201521004969795     
 Born           1   2.5706614428445539E-002
 Born           2   7.4004516975546727E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7448033649730517     
 Born           1   2.4532237628540773E-002
 Born           2   6.8481722381947958E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5166966874776229     
 Born           1   2.4532237628538574E-002
 Born           2   6.8481722380276660E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4951445558664682     
 Born           1   2.4532237628547126E-002
 Born           2   6.8481722380411467E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7503411954578640     
 Born           1   2.5706614428447318E-002
 Born           2   7.4004516972371709E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0295053170795510     
 Born           1   2.4532237628545835E-002
 Born           2   6.8481722381218317E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4951445558643988     
 Born           1   2.4532237628535951E-002
 Born           2   6.8481722378691136E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0295914158981594     
 Born           1   2.5706614428439557E-002
 Born           2   7.4004516985399238E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7448033649732613     
 Born           1   2.4532237628558690E-002
 Born           2   6.8481722377143777E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4951445558667160     
 Born           1   2.4532237628540163E-002
 Born           2   6.8481722383751786E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5166966874771235     
 Born           1   2.4532237628552597E-002
 Born           2   6.8481722380754631E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7503411954579997     
 Born           1   2.5706614428435526E-002
 Born           2   7.4004516992716329E-005
 end RHOVAL
10.11.2023 12:14:31:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:31:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71424531
          p =  0.74776711
          d =  9.54959730
          ns   9.54959730
          -------------------
          TOT 11.00774404
   ==========================
      2   s =  0.71054821
          p =  0.70423683
          d =  9.54135033
          ns   9.54135033
          -------------------
          TOT 10.95213625
   ==========================
      3   s =  0.71054371
          p =  0.70423561
          d =  9.54135025
          ns   9.54135025
          -------------------
          TOT 10.95213071
   ==========================
      4   s =  0.71054371
          p =  0.70423561
          d =  9.54135025
          ns   9.54135025
          -------------------
          TOT 10.95213071
   ==========================
      5   s =  0.71054371
          p =  0.70423561
          d =  9.54135025
          ns   9.54135025
          -------------------
          TOT 10.95213071
   ==========================
      6   s =  0.71054821
          p =  0.70423683
          d =  9.54135033
          ns   9.54135033
          -------------------
          TOT 10.95213625
   ==========================
      7   s =  0.71054371
          p =  0.70423561
          d =  9.54135025
          ns   9.54135025
          -------------------
          TOT 10.95213071
   ==========================
      8   s =  0.71054371
          p =  0.70423561
          d =  9.54135025
          ns   9.54135025
          -------------------
          TOT 10.95213071
   ==========================
      9   s =  0.71054821
          p =  0.70423683
          d =  9.54135033
          ns   9.54135033
          -------------------
          TOT 10.95213625
   ==========================
     10   s =  0.71054371
          p =  0.70423561
          d =  9.54135025
          ns   9.54135025
          -------------------
          TOT 10.95213071
   ==========================
     11   s =  0.71054371
          p =  0.70423561
          d =  9.54135025
          ns   9.54135025
          -------------------
          TOT 10.95213071
   ==========================
     12   s =  0.71054371
          p =  0.70423561
          d =  9.54135025
          ns   9.54135025
          -------------------
          TOT 10.95213071
   ==========================
     13   s =  0.71054821
          p =  0.70423683
          d =  9.54135033
          ns   9.54135033
          -------------------
          TOT 10.95213625

############################################

10.11.2023 12:14:31:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:31:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:14:31:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:31:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.007744
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =     0.007744

  Atom    2 charge in wigner seitz cell =   28.952136
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047864

  Atom    3 charge in wigner seitz cell =   28.952131
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047869

  Atom    4 charge in wigner seitz cell =   28.952131
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047869

  Atom    5 charge in wigner seitz cell =   28.952131
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047869

  Atom    6 charge in wigner seitz cell =   28.952136
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047864

  Atom    7 charge in wigner seitz cell =   28.952131
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047869

  Atom    8 charge in wigner seitz cell =   28.952131
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047869

  Atom    9 charge in wigner seitz cell =   28.952136
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047864

  Atom   10 charge in wigner seitz cell =   28.952131
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047869

  Atom   11 charge in wigner seitz cell =   28.952131
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047869

  Atom   12 charge in wigner seitz cell =   28.952131
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047869

  Atom   13 charge in wigner seitz cell =   28.952136
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   5 charge neutrality in unit cell =    -0.047864

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:14:31:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:31:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:31:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:31:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:14:31:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:31:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:31:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:31:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:14:32:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:32:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:32:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:32:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:32:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:32:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  7.2398D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.6920D-02
      rms-error for atom  2 :v+ + v- =  6.7102D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.7075D-02
      rms-error for atom  3 :v+ + v- =  6.7089D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.7075D-02
      rms-error for atom  4 :v+ + v- =  6.7089D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.7075D-02
      rms-error for atom  5 :v+ + v- =  6.7089D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.7075D-02
      rms-error for atom  6 :v+ + v- =  6.7102D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.7075D-02
      rms-error for atom  7 :v+ + v- =  6.7089D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.7075D-02
      rms-error for atom  8 :v+ + v- =  6.7089D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.7075D-02
      rms-error for atom  9 :v+ + v- =  6.7102D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.7075D-02
      rms-error for atom 10 :v+ + v- =  6.7089D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.7075D-02
      rms-error for atom 11 :v+ + v- =  6.7089D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.7075D-02
      rms-error for atom 12 :v+ + v- =  6.7089D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.7075D-02
      rms-error for atom 13 :v+ + v- =  6.7102D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.7075D-02
      ITERATION   5 average rms-error : v+ + v- =  2.7893D-02
10.11.2023 12:14:32:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:32:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   3.7129717876318887E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   5.2106705467242703E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.8875051867473169E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.2835364700539677E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.1703377883574451E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.7393112579464068E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   7.3182303650621983E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.4506074649714440E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   3.9124222988243079E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.4038727820980964E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   3.7006490141605506E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   5.8107974824158668E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.4564698943423905E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.0432648042352646E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.7336531044369625E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.2360975171313516E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.6305278731692501E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.5119203387525086E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   9.1604690127004152E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.8259424442703514E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.2697677013209801E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   7.3096831094888830E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.6436575076238976E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.6511865188592198E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.5618811460834922E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.3003161410043920E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   2.3231903865602588E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   3.3000847121994217E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.3120566717096062E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.4495821887289416E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6184951260844671E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.4519358356128778E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6184951260819572E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.6677769262011030E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.3120566717136486E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7135549642696877E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   4.2455043306128808E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5257841263960600E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.4542366329027097E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   8.5179922880716044E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   8.8724989711489412E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.2018080321760517E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   8.3055271870335614E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.3984080684270310E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.1266852668579342E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1502200218705401E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.6502716343860160E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4569636176437218E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   4.5379022437657741E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   7.6153091081605154E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.0020881625988553E-016
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7870446409292262E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.1321066368876721E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.1163888207685013E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7744796664508651E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   3.9754695762167813E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.8411938535457816E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.3916313640706567E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   5.2591077700016658E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.3936704612258392E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5102762125286448E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4272639590691926E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.9896379643571534E-015
 cutting pot. ispin           1 iatom           4 ilm           5 rms   5.0059200639589810E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.6502716339699523E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1502200218744579E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   3.5170946033909773E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4569636176421432E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7744796664519194E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   1.3343822751088767E-017
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.1321066368882397E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7870446409277641E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.3683439312878877E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.1163888207725411E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.7904157443931890E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.7431822520498145E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4272639590648121E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   5.2514770565401743E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.3936704620920577E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.4154713705121239E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5102762125283225E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.6630029064158603E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.1614558607188157E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   5.9969535254444276E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.0916305537422053E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1502200218716162E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.6502716343864497E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4569636176426755E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.2629473271713023E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   4.7588828796478350E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   5.7837006022084295E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7870446409296821E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.1321066368888593E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.1163888207687068E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7744796664515589E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   3.8409047262233237E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.8371627701154258E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   7.0670558140461959E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   4.9564661964848977E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.3936704612252191E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5102762125283669E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4272639590692988E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   4.8133279310049844E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.6511865188595342E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.7447161673099369E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.3003161410039909E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.0361115595258784E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.3372241052252035E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.3120566717097477E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.1757953964566807E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6184951260843484E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   6.0644823474347328E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6184951260820564E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.5070188311036285E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.3120566717141067E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7507260302704533E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.1658500463238710E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5257841263960472E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.6294461247868753E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   6.6923209846556747E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   8.9177330342752916E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.0822120541073883E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   7.1893197749098565E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.0483840345831324E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.6502716339697789E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1502200218743484E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.4772491847251493E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4569636176420445E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7744796664517942E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.5971074823943188E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.1321066368883568E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7870446409273521E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.0225514414223123E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.1163888207725438E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.3655100066223198E-016
 cutting pot. ispin           1 iatom           7 ilm          17 rms   4.1839081400416868E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4272639590648707E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.3585331273009886E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.3936704620913232E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.6498782424419591E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5102762125282924E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   4.4475876099297141E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.5197348917385097E-015
 cutting pot. ispin           1 iatom           8 ilm           5 rms   5.4000036768563389E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.6502716339696531E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1502200218744888E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.6843719738914386E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4569636176432013E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7744796664520729E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.9990680170545944E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.1321066368884750E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7870446409278422E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.4796192975136523E-016
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.1163888207725064E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.5426180759208268E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   5.2092328849466831E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4272639590647687E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   5.5749324932245740E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.3936704620924182E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.0402045778849293E-017
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5102762125285705E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.1212424707705928E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.2557808871226189E-015
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.6511865188587823E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.3897926015196491E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.3003161410022637E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.2637281708927349E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   4.2941391950879517E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.3120566717086391E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   5.7014027010151522E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6184951260837943E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.4143508009621434E-016
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6184951260820943E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   4.4708270301819119E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.3120566717149204E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7530263968123824E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   3.2886763965612030E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5257841263960329E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.2569491164706324E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.5962439144191194E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.1281718232820102E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.2154046700680080E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   6.0527197332094497E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   6.4794506331358187E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.7205321038699945E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1502200218719458E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.6502716343853736E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4569636176386921E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   5.1673000035344838E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.1595440762763057E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   6.1683996229685766E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7870446409284206E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.1321066368886143E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.1163888207674128E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7744796664512570E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.5441150079998802E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.7347470297119108E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.5205179488426421E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   6.9359026903703308E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.3936704612248017E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5102762125273754E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4272639590691107E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.4101616015191301E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.3171699654792419E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.6502716339698184E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1502200218747425E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.2726622395449117E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4569636176425866E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7744796664517904E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.8408942958042435E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.1321066368885427E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7870446409276839E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   7.2530792506446840E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.1163888207725438E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   7.3237878525385423E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.7380670503615107E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4272639590648623E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.5630736133525901E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.3936704620919595E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   9.5083003545678925E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5102762125283997E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.8810932051138877E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.3052664150602799E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   5.5386332773022386E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.7248555741672430E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1502200218741408E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.6502716343850928E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4569636176397124E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   5.7794563107828904E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   3.4295641659541374E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.7755590418147204E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7870446409278151E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.1321066368888528E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.1163888207672388E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7744796664517953E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.3825314277290730E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.7907750792974189E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.0569851408792062E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   6.9181408941256515E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.3936704612238842E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5102762125276356E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4272639590691796E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   8.6651054692336916E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.6511865188586489E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   3.3755031365540170E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.3003161410030671E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.5014314608145124E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   7.7796869861461873E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.3120566717083052E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.3018789703275879E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6184951260836941E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   9.5773698991382699E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6184951260821258E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   7.5113367518086645E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.3120566717147003E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7838976624131751E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   3.3132317380534119E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5257841263959779E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.2517301152064825E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.1218584152293396E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.1538596640363620E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   6.9210569871069617E-018
10.11.2023 12:14:32:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:32:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:32:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:32:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.15691290 p =  -429.06303290

       valence  contribution :  s =    -0.29172808 p =    -0.20737492
                                d =    -1.86150957
                                ns      0.00127564
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.57928273
                                   band energy per atom :   -2.3593369306

     coulomb  contribution :   0   1423.74259375  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00001148
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.74260523

     ex.-cor. contribution :   0   -130.11269160  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00193995
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11075165

     eff. pot. contribution     :  -2703.51921518
     total double counting contribution                 :  -1409.88736160

   Total contribution of atom  1 = -3309.46664433
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.12302389 p =  -428.99376749

       valence  contribution :  s =    -0.27741410 p =    -0.19036992
                                d =    -1.79796632
                                ns      0.00136561
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.38117611
                                   band energy per atom :   -2.2643847247

     coulomb  contribution :   0   1422.98584145  1     -0.00010405
                               2      0.00000406  3     -0.00000093
                               4      0.00001044
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.98575098

     ex.-cor. contribution :   0   -130.07524205  1     -0.00007001
                               2     -0.00000537  3     -0.00000059
                               4      0.00197778
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07334024

     eff. pot. contribution     :  -2702.94763945
     total double counting contribution                 :  -1410.03522871

   Total contribution of atom  2 = -3309.41640482
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.12303076 p =  -428.99378223

       valence  contribution :  s =    -0.27741179 p =    -0.19037285
                                d =    -1.79797750
                                ns      0.00136555
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.38120958
                                   band energy per atom :   -2.2643965908

     coulomb  contribution :   0   1422.98570538  1     -0.00010404
                               2      0.00000406  3     -0.00000092
                               4      0.00001045
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.98561491

     ex.-cor. contribution :   0   -130.07523672  1     -0.00006998
                               2     -0.00000536  3     -0.00000059
                               4      0.00197765
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07333500

     eff. pot. contribution     :  -2702.94746510
     total double counting contribution                 :  -1410.03518519

   Total contribution of atom  3 = -3309.41639476
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.12303076 p =  -428.99378223

       valence  contribution :  s =    -0.27741179 p =    -0.19037285
                                d =    -1.79797750
                                ns      0.00136555
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.38120958
                                   band energy per atom :   -2.2643965908

     coulomb  contribution :   0   1422.98570538  1     -0.00010404
                               2      0.00000406  3     -0.00000092
                               4      0.00001045
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.98561491

     ex.-cor. contribution :   0   -130.07523672  1     -0.00006998
                               2     -0.00000536  3     -0.00000059
                               4      0.00197765
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07333500

     eff. pot. contribution     :  -2702.94746510
     total double counting contribution                 :  -1410.03518519

   Total contribution of atom  4 = -3309.41639476
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.12303076 p =  -428.99378223

       valence  contribution :  s =    -0.27741179 p =    -0.19037285
                                d =    -1.79797750
                                ns      0.00136555
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.38120958
                                   band energy per atom :   -2.2643965908

     coulomb  contribution :   0   1422.98570538  1     -0.00010404
                               2      0.00000406  3     -0.00000092
                               4      0.00001045
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.98561491

     ex.-cor. contribution :   0   -130.07523672  1     -0.00006998
                               2     -0.00000536  3     -0.00000059
                               4      0.00197765
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07333500

     eff. pot. contribution     :  -2702.94746510
     total double counting contribution                 :  -1410.03518519

   Total contribution of atom  5 = -3309.41639476
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.12302389 p =  -428.99376749

       valence  contribution :  s =    -0.27741410 p =    -0.19036992
                                d =    -1.79796632
                                ns      0.00136561
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.38117611
                                   band energy per atom :   -2.2643847247

     coulomb  contribution :   0   1422.98584145  1     -0.00010405
                               2      0.00000406  3     -0.00000093
                               4      0.00001044
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.98575098

     ex.-cor. contribution :   0   -130.07524205  1     -0.00007001
                               2     -0.00000537  3     -0.00000059
                               4      0.00197778
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07334024

     eff. pot. contribution     :  -2702.94763945
     total double counting contribution                 :  -1410.03522871

   Total contribution of atom  6 = -3309.41640482
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.12303076 p =  -428.99378223

       valence  contribution :  s =    -0.27741179 p =    -0.19037285
                                d =    -1.79797750
                                ns      0.00136555
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.38120958
                                   band energy per atom :   -2.2643965908

     coulomb  contribution :   0   1422.98570538  1     -0.00010404
                               2      0.00000406  3     -0.00000092
                               4      0.00001045
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.98561491

     ex.-cor. contribution :   0   -130.07523672  1     -0.00006998
                               2     -0.00000536  3     -0.00000059
                               4      0.00197765
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07333500

     eff. pot. contribution     :  -2702.94746510
     total double counting contribution                 :  -1410.03518519

   Total contribution of atom  7 = -3309.41639476
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.12303076 p =  -428.99378223

       valence  contribution :  s =    -0.27741179 p =    -0.19037285
                                d =    -1.79797750
                                ns      0.00136555
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.38120958
                                   band energy per atom :   -2.2643965908

     coulomb  contribution :   0   1422.98570538  1     -0.00010404
                               2      0.00000406  3     -0.00000092
                               4      0.00001045
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.98561491

     ex.-cor. contribution :   0   -130.07523672  1     -0.00006998
                               2     -0.00000536  3     -0.00000059
                               4      0.00197765
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07333500

     eff. pot. contribution     :  -2702.94746510
     total double counting contribution                 :  -1410.03518519

   Total contribution of atom  8 = -3309.41639476
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.12302389 p =  -428.99376749

       valence  contribution :  s =    -0.27741410 p =    -0.19036992
                                d =    -1.79796632
                                ns      0.00136561
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.38117611
                                   band energy per atom :   -2.2643847247

     coulomb  contribution :   0   1422.98584145  1     -0.00010405
                               2      0.00000406  3     -0.00000093
                               4      0.00001044
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.98575098

     ex.-cor. contribution :   0   -130.07524205  1     -0.00007001
                               2     -0.00000537  3     -0.00000059
                               4      0.00197778
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07334024

     eff. pot. contribution     :  -2702.94763945
     total double counting contribution                 :  -1410.03522871

   Total contribution of atom  9 = -3309.41640482
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.12303076 p =  -428.99378223

       valence  contribution :  s =    -0.27741179 p =    -0.19037285
                                d =    -1.79797750
                                ns      0.00136555
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.38120958
                                   band energy per atom :   -2.2643965908

     coulomb  contribution :   0   1422.98570538  1     -0.00010404
                               2      0.00000406  3     -0.00000092
                               4      0.00001045
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.98561491

     ex.-cor. contribution :   0   -130.07523672  1     -0.00006998
                               2     -0.00000536  3     -0.00000059
                               4      0.00197765
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07333500

     eff. pot. contribution     :  -2702.94746510
     total double counting contribution                 :  -1410.03518519

   Total contribution of atom 10 = -3309.41639476
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.12303076 p =  -428.99378223

       valence  contribution :  s =    -0.27741179 p =    -0.19037285
                                d =    -1.79797750
                                ns      0.00136555
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.38120958
                                   band energy per atom :   -2.2643965908

     coulomb  contribution :   0   1422.98570538  1     -0.00010404
                               2      0.00000406  3     -0.00000092
                               4      0.00001045
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.98561491

     ex.-cor. contribution :   0   -130.07523672  1     -0.00006998
                               2     -0.00000536  3     -0.00000059
                               4      0.00197765
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07333500

     eff. pot. contribution     :  -2702.94746510
     total double counting contribution                 :  -1410.03518519

   Total contribution of atom 11 = -3309.41639476
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.12303076 p =  -428.99378223

       valence  contribution :  s =    -0.27741179 p =    -0.19037285
                                d =    -1.79797750
                                ns      0.00136555
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.38120958
                                   band energy per atom :   -2.2643965908

     coulomb  contribution :   0   1422.98570538  1     -0.00010404
                               2      0.00000406  3     -0.00000092
                               4      0.00001045
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.98561491

     ex.-cor. contribution :   0   -130.07523672  1     -0.00006998
                               2     -0.00000536  3     -0.00000059
                               4      0.00197765
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07333500

     eff. pot. contribution     :  -2702.94746510
     total double counting contribution                 :  -1410.03518519

   Total contribution of atom 12 = -3309.41639476
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.12302389 p =  -428.99376749

       valence  contribution :  s =    -0.27741410 p =    -0.19036992
                                d =    -1.79796632
                                ns      0.00136561
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.38117611
                                   band energy per atom :   -2.2643847247

     coulomb  contribution :   0   1422.98584145  1     -0.00010405
                               2      0.00000406  3     -0.00000093
                               4      0.00001044
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.98575098

     ex.-cor. contribution :   0   -130.07524205  1     -0.00007001
                               2     -0.00000537  3     -0.00000059
                               4      0.00197778
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07334024

     eff. pot. contribution     :  -2702.94763945
     total double counting contribution                 :  -1410.03522871

   Total contribution of atom 13 = -3309.41640482
                                   sum of band energies :  -29.5320485560
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46342170
                                eV  :  -585355.03282301
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:14:32:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            6
10.11.2023 12:14:32:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.4242751470169     
 Born           1   2.0339003225755610E-002
 Born           2   2.9209409426993656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6844242488164447     
 Born           1   2.5560817408373029E-002
 Born           2   4.8544453690927181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8923859677416481     
 Born           1   2.4762796464431171E-002
 Born           2   4.5512214254043903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8921232229948202     
 Born           1   2.4762796464398249E-002
 Born           2   4.5512214266011354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7816813750515195     
 Born           1   2.4762796464424353E-002
 Born           2   4.5512214229491311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8923556912606068     
 Born           1   2.5560817408382768E-002
 Born           2   4.8544453685375910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7844789293255454     
 Born           1   2.4762796464418511E-002
 Born           2   4.5512214238037128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7842161845790399     
 Born           1   2.4762796464421706E-002
 Born           2   4.5512214234116254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7844789142542270     
 Born           1   2.5560817408381287E-002
 Born           2   4.8544453684008609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8923859677417512     
 Born           1   2.4762796464409612E-002
 Born           2   4.5512214263273716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7816813750518454     
 Born           1   2.4762796464432173E-002
 Born           2   4.5512214246955857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8921232229952833     
 Born           1   2.4762796464432097E-002
 Born           2   4.5512214269121760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8923556912605926     
 Born           1   2.5560817408376658E-002
 Born           2   4.8544453704583290E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.2600679976565     
 Born           1   2.0339003225755610E-002
 Born           2   2.9209409426993656E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0929762163732013     
 Born           1   2.5560817408373029E-002
 Born           2   4.8544453690927181E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8923859677416481     
 Born           1   2.4762796464431171E-002
 Born           2   4.5512214254043903E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8921232229948202     
 Born           1   2.4762796464398249E-002
 Born           2   4.5512214266011354E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7816813750515195     
 Born           1   2.4762796464424353E-002
 Born           2   4.5512214229491311E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8923556912606068     
 Born           1   2.5560817408382768E-002
 Born           2   4.8544453685375910E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7844789293255454     
 Born           1   2.4762796464418511E-002
 Born           2   4.5512214238037128E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7842161845790399     
 Born           1   2.4762796464421706E-002
 Born           2   4.5512214234116254E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7844789142542270     
 Born           1   2.5560817408381287E-002
 Born           2   4.8544453684008609E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8923859677417512     
 Born           1   2.4762796464409612E-002
 Born           2   4.5512214263273716E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7816813750518454     
 Born           1   2.4762796464432173E-002
 Born           2   4.5512214246955857E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8921232229952833     
 Born           1   2.4762796464432097E-002
 Born           2   4.5512214269121760E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8923556912605926     
 Born           1   2.5560817408376658E-002
 Born           2   4.8544453704583290E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.252777649338356     
 Born           1   2.0165465742378548E-002
 Born           2   2.8910337346836344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6068024155553369     
 Born           1   2.5339457132699091E-002
 Born           2   4.8046849489144095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8854931285513956     
 Born           1   2.4549377365155219E-002
 Born           2   4.5046527858639457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8852309160561833     
 Born           1   2.4549377365098931E-002
 Born           2   4.5046527889209310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7679029386585876     
 Born           1   2.4549377365137220E-002
 Born           2   4.5046527892001219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8854629478606535     
 Born           1   2.5339457132713142E-002
 Born           2   4.8046849482696005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7706938789013495     
 Born           1   2.4549377365129417E-002
 Born           2   4.5046527891560802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7704316664048747     
 Born           1   2.4549377365126850E-002
 Born           2   4.5046527891552752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7706938638839826     
 Born           1   2.5339457132708479E-002
 Born           2   4.8046849499512503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8854931285515026     
 Born           1   2.4549377365117208E-002
 Born           2   4.5046527900381525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7679029386589118     
 Born           1   2.4549377365139846E-002
 Born           2   4.5046527872474629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8852309160566461     
 Born           1   2.4549377365136082E-002
 Born           2   4.5046527886668902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8854629478606388     
 Born           1   2.5339457132704971E-002
 Born           2   4.8046849507951370E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.2112916939784     
 Born           1   2.0165465742378548E-002
 Born           2   2.8910337346836344E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0115431377660924     
 Born           1   2.5339457132699091E-002
 Born           2   4.8046849489144095E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8854931285513956     
 Born           1   2.4549377365155219E-002
 Born           2   4.5046527858639457E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8852309160561833     
 Born           1   2.4549377365098931E-002
 Born           2   4.5046527889209310E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7679029386585876     
 Born           1   2.4549377365137220E-002
 Born           2   4.5046527892001219E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8854629478606535     
 Born           1   2.5339457132713142E-002
 Born           2   4.8046849482696005E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7706938789013495     
 Born           1   2.4549377365129417E-002
 Born           2   4.5046527891560802E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7704316664048747     
 Born           1   2.4549377365126850E-002
 Born           2   4.5046527891552752E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7706938638839826     
 Born           1   2.5339457132708479E-002
 Born           2   4.8046849499512503E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8854931285515026     
 Born           1   2.4549377365117208E-002
 Born           2   4.5046527900381525E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7679029386589118     
 Born           1   2.4549377365139846E-002
 Born           2   4.5046527872474629E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8852309160566461     
 Born           1   2.4549377365136082E-002
 Born           2   4.5046527886668902E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8854629478606388     
 Born           1   2.5339457132704971E-002
 Born           2   4.8046849507951370E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.844108703310042     
 Born           1   1.9805674563627262E-002
 Born           2   2.8302774188940113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4464536102012193     
 Born           1   2.4878835650355247E-002
 Born           2   4.7024507607577915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8716952556165065     
 Born           1   2.4105508001971955E-002
 Born           2   4.4090949970018773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8714341149510214     
 Born           1   2.4105508001969502E-002
 Born           2   4.4090949957558227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7403217088285903     
 Born           1   2.4105508001977759E-002
 Born           2   4.4090949969643557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8716652632496653     
 Born           1   2.4878835650352312E-002
 Born           2   4.7024507604640425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7430993930039067     
 Born           1   2.4105508001971896E-002
 Born           2   4.4090949965705898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7428382523338790     
 Born           1   2.4105508001980677E-002
 Born           2   4.4090949964339742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7430993780965034     
 Born           1   2.4878835650365975E-002
 Born           2   4.7024507609864423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8716952556166091     
 Born           1   2.4105508001975386E-002
 Born           2   4.4090949962975443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7403217088289136     
 Born           1   2.4105508001970540E-002
 Born           2   4.4090949971581996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8714341149514819     
 Born           1   2.4105508001988196E-002
 Born           2   4.4090949959929180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8716652632496538     
 Born           1   2.4878835650372598E-002
 Born           2   4.7024507612132011E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.6061345203639     
 Born           1   1.9805674563627262E-002
 Born           2   2.8302774188940113E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8434405638619991     
 Born           1   2.4878835650355247E-002
 Born           2   4.7024507607577915E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8716952556165065     
 Born           1   2.4105508001971955E-002
 Born           2   4.4090949970018773E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8714341149510214     
 Born           1   2.4105508001969502E-002
 Born           2   4.4090949957558227E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7403217088285903     
 Born           1   2.4105508001977759E-002
 Born           2   4.4090949969643557E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8716652632496653     
 Born           1   2.4878835650352312E-002
 Born           2   4.7024507604640425E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7430993930039067     
 Born           1   2.4105508001971896E-002
 Born           2   4.4090949965705898E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7428382523338790     
 Born           1   2.4105508001980677E-002
 Born           2   4.4090949964339742E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7430993780965034     
 Born           1   2.4878835650365975E-002
 Born           2   4.7024507609864423E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8716952556166091     
 Born           1   2.4105508001975386E-002
 Born           2   4.4090949962975443E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7403217088289136     
 Born           1   2.4105508001970540E-002
 Born           2   4.4090949971581996E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8714341149514819     
 Born           1   2.4105508001988196E-002
 Born           2   4.4090949959929180E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8716652632496538     
 Born           1   2.4878835650372598E-002
 Born           2   4.7024507612132011E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.649330725940516     
 Born           1   1.9675166587705146E-002
 Born           2   2.8088620319208739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3918255389827889     
 Born           1   2.4712358394017465E-002
 Born           2   4.6665899020282794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8648533628244035     
 Born           1   2.3944961680437544E-002
 Born           2   4.3755529274258512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8645926479118637     
 Born           1   2.3944961680435830E-002
 Born           2   4.3755529291627254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7266449446330459     
 Born           1   2.3944961680452098E-002
 Born           2   4.3755529266820810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8648235321905129     
 Born           1   2.4712358394010758E-002
 Born           2   4.6665899016824291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7294161948131332     
 Born           1   2.3944961680447702E-002
 Born           2   4.3755529256594134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7291554798948132     
 Born           1   2.3944961680443279E-002
 Born           2   4.3755529276902718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7294161799701371     
 Born           1   2.4712358394000801E-002
 Born           2   4.6665899014159783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8648533628245079     
 Born           1   2.3944961680449978E-002
 Born           2   4.3755529281788899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7266449446333691     
 Born           1   2.3944961680438501E-002
 Born           2   4.3755529278734762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8645926479123260     
 Born           1   2.3944961680432825E-002
 Born           2   4.3755529268683361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8648235321905005     
 Born           1   2.4712358393999677E-002
 Born           2   4.6665899017160637E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.7745126247869     
 Born           1   1.9675166587705146E-002
 Born           2   2.8088620319208739E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7858955944335539     
 Born           1   2.4712358394017465E-002
 Born           2   4.6665899020282794E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8648533628244035     
 Born           1   2.3944961680437544E-002
 Born           2   4.3755529274258512E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8645926479118637     
 Born           1   2.3944961680435830E-002
 Born           2   4.3755529291627254E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7266449446330459     
 Born           1   2.3944961680452098E-002
 Born           2   4.3755529266820810E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8648235321905129     
 Born           1   2.4712358394010758E-002
 Born           2   4.6665899016824291E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7294161948131332     
 Born           1   2.3944961680447702E-002
 Born           2   4.3755529256594134E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7291554798948132     
 Born           1   2.3944961680443279E-002
 Born           2   4.3755529276902718E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7294161799701371     
 Born           1   2.4712358394000801E-002
 Born           2   4.6665899014159783E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8648533628245079     
 Born           1   2.3944961680449978E-002
 Born           2   4.3755529281788899E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7266449446333691     
 Born           1   2.3944961680438501E-002
 Born           2   4.3755529278734762E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8645926479123260     
 Born           1   2.3944961680432825E-002
 Born           2   4.3755529268683361E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8648235321905005     
 Born           1   2.4712358393999677E-002
 Born           2   4.6665899017160637E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.8648533628242752     
 Born           1   1.9689632466685352E-002
 Born           2   2.8136942874092370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4076161651833781     
 Born           1   2.4734821468626978E-002
 Born           2   4.6760488385907758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8564085574148916     
 Born           1   2.3965956312841059E-002
 Born           2   4.3842461095369241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8561480404954880     
 Born           1   2.3965956312829471E-002
 Born           2   4.3842461118325210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7097634292037185     
 Born           1   2.3965956312848941E-002
 Born           2   4.3842461092770185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8563791273776071     
 Born           1   2.4734821468647038E-002
 Born           2   4.6760488383177432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7125271824808896     
 Born           1   2.3965956312842537E-002
 Born           2   4.3842461071205688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7122666655557071     
 Born           1   2.3965956312848612E-002
 Born           2   4.3842461079380579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7125271677413467     
 Born           1   2.4734821468660035E-002
 Born           2   4.6760488394993020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8564085574149907     
 Born           1   2.3965956312837454E-002
 Born           2   4.3842461113734067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7097634292040382     
 Born           1   2.3965956312817588E-002
 Born           2   4.3842461099133130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8561480404959436     
 Born           1   2.3965956312845135E-002
 Born           2   4.3842461104545908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8563791273775925     
 Born           1   2.4734821468642861E-002
 Born           2   4.6760488395087854E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1094.0013859666053     
 Born           1   1.9689632466685352E-002
 Born           2   2.8136942874092370E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8010858224694974     
 Born           1   2.4734821468626978E-002
 Born           2   4.6760488385907758E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8564085574148916     
 Born           1   2.3965956312841059E-002
 Born           2   4.3842461095369241E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8561480404954880     
 Born           1   2.3965956312829471E-002
 Born           2   4.3842461118325210E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7097634292037185     
 Born           1   2.3965956312848941E-002
 Born           2   4.3842461092770185E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8563791273776071     
 Born           1   2.4734821468647038E-002
 Born           2   4.6760488383177432E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7125271824808896     
 Born           1   2.3965956312842537E-002
 Born           2   4.3842461071205688E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7122666655557071     
 Born           1   2.3965956312848612E-002
 Born           2   4.3842461079380579E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7125271677413467     
 Born           1   2.4734821468660035E-002
 Born           2   4.6760488394993020E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8564085574149907     
 Born           1   2.3965956312837454E-002
 Born           2   4.3842461113734067E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7097634292040382     
 Born           1   2.3965956312817588E-002
 Born           2   4.3842461099133130E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8561480404959436     
 Born           1   2.3965956312845135E-002
 Born           2   4.3842461104545908E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8563791273775925     
 Born           1   2.4734821468642861E-002
 Born           2   4.6760488395087854E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.6976009046361411     
 Born           1   1.9716742712813838E-002
 Born           2   2.8225633128882348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4364765532719934     
 Born           1   2.4776620494482107E-002
 Born           2   4.6933677448634651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8413947101890775     
 Born           1   2.4005064663256897E-002
 Born           2   4.4001669947673693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411345480433416     
 Born           1   2.4005064663252355E-002
 Born           2   4.4001669966526891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6797501313446945     
 Born           1   2.4005064663273793E-002
 Born           2   4.4001669952746763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8413659907614126     
 Born           1   2.4776620494485618E-002
 Born           2   4.6933677443030566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6825005532299562     
 Born           1   2.4005064663263742E-002
 Born           2   4.4001669955761503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6822403910784542     
 Born           1   2.4005064663275930E-002
 Born           2   4.4001669937616058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6825005386739038     
 Born           1   2.4776620494479113E-002
 Born           2   4.6933677459824322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8413947101891779     
 Born           1   2.4005064663257834E-002
 Born           2   4.4001669954460175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6797501313450178     
 Born           1   2.4005064663250825E-002
 Born           2   4.4001669950332719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411345480437959     
 Born           1   2.4005064663267791E-002
 Born           2   4.4001669961191404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8413659907614006     
 Born           1   2.4776620494483308E-002
 Born           2   4.6933677449119181E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.0862749432144     
 Born           1   1.9716742712813838E-002
 Born           2   2.8225633128882348E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8288676664299928     
 Born           1   2.4776620494482107E-002
 Born           2   4.6933677448634651E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8413947101890775     
 Born           1   2.4005064663256897E-002
 Born           2   4.4001669947673693E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8411345480433416     
 Born           1   2.4005064663252355E-002
 Born           2   4.4001669966526891E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6797501313446945     
 Born           1   2.4005064663273793E-002
 Born           2   4.4001669952746763E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8413659907614126     
 Born           1   2.4776620494485618E-002
 Born           2   4.6933677443030566E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6825005532299562     
 Born           1   2.4005064663263742E-002
 Born           2   4.4001669955761503E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6822403910784542     
 Born           1   2.4005064663275930E-002
 Born           2   4.4001669937616058E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6825005386739038     
 Born           1   2.4776620494479113E-002
 Born           2   4.6933677459824322E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8413947101891779     
 Born           1   2.4005064663257834E-002
 Born           2   4.4001669954460175E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6797501313450178     
 Born           1   2.4005064663250825E-002
 Born           2   4.4001669950332719E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8411345480437959     
 Born           1   2.4005064663267791E-002
 Born           2   4.4001669961191404E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8413659907614006     
 Born           1   2.4776620494483308E-002
 Born           2   4.6933677449119181E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.4658623589022346     
 Born           1   1.9758366892319378E-002
 Born           2   2.8357739582238218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4791963807137707     
 Born           1   2.4840147905147689E-002
 Born           2   4.7190717812261000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8201092857258514     
 Born           1   2.4064594192252275E-002
 Born           2   4.4238051264502523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8198496325451692     
 Born           1   2.4064594192266000E-002
 Born           2   4.4238051248711057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6371997013146888     
 Born           1   2.4064594192255481E-002
 Born           2   4.4238051277159303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8200815702621340     
 Born           1   2.4840147905136868E-002
 Born           2   4.7190717820752864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6399312169746079     
 Born           1   2.4064594192248965E-002
 Born           2   4.4238051293114564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6396715637881636     
 Born           1   2.4064594192250054E-002
 Born           2   4.4238051275857840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6399312026777277     
 Born           1   2.4840147905130054E-002
 Born           2   4.7190717833255464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8201092857259522     
 Born           1   2.4064594192246765E-002
 Born           2   4.4238051289344922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6371997013150015     
 Born           1   2.4064594192248660E-002
 Born           2   4.4238051263879534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8198496325456159     
 Born           1   2.4064594192267929E-002
 Born           2   4.4238051267016408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8200815702621189     
 Born           1   2.4840147905143228E-002
 Born           2   4.7190717827447548E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.1526222911086     
 Born           1   1.9758366892319378E-002
 Born           2   2.8357739582238218E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8700320603791587     
 Born           1   2.4840147905147689E-002
 Born           2   4.7190717812261000E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8201092857258514     
 Born           1   2.4064594192252275E-002
 Born           2   4.4238051264502523E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8198496325451692     
 Born           1   2.4064594192266000E-002
 Born           2   4.4238051248711057E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6371997013146888     
 Born           1   2.4064594192255481E-002
 Born           2   4.4238051277159303E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8200815702621340     
 Born           1   2.4840147905136868E-002
 Born           2   4.7190717820752864E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6399312169746079     
 Born           1   2.4064594192248965E-002
 Born           2   4.4238051293114564E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6396715637881636     
 Born           1   2.4064594192250054E-002
 Born           2   4.4238051275857840E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6399312026777277     
 Born           1   2.4840147905130054E-002
 Born           2   4.7190717833255464E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8201092857259522     
 Born           1   2.4064594192246765E-002
 Born           2   4.4238051289344922E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6371997013150015     
 Born           1   2.4064594192248660E-002
 Born           2   4.4238051263879534E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8198496325456159     
 Born           1   2.4064594192267929E-002
 Born           2   4.4238051267016408E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8200815702621189     
 Born           1   2.4840147905143228E-002
 Born           2   4.7190717827447548E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.1647694828514084     
 Born           1   1.9817207352557178E-002
 Born           2   2.8537690687719479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5369265727595565     
 Born           1   2.4928864839908655E-002
 Born           2   4.7539247241812845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7929732524049569     
 Born           1   2.4147882529461814E-002
 Born           2   4.4558723630035277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7927142581135329     
 Born           1   2.4147882529450014E-002
 Born           2   4.4558723608179638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5829536802555983     
 Born           1   2.4147882529442600E-002
 Born           2   4.4558723616040483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7929468110175582     
 Born           1   2.4928864839900897E-002
 Born           2   4.7539247244291094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5856610829712521     
 Born           1   2.4147882529446045E-002
 Born           2   4.4558723623327006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5854020886740781     
 Born           1   2.4147882529439568E-002
 Born           2   4.4558723607967134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5856610690031578     
 Born           1   2.4928864839931345E-002
 Born           2   4.7539247226798793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7929732524050568     
 Born           1   2.4147882529452259E-002
 Born           2   4.4558723611436093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5829536802559074     
 Born           1   2.4147882529451017E-002
 Born           2   4.4558723633863940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7927142581139761     
 Born           1   2.4147882529465411E-002
 Born           2   4.4558723618668779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7929468110175426     
 Born           1   2.4928864839940650E-002
 Born           2   4.7539247223683880E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.3754295548679     
 Born           1   1.9817207352557178E-002
 Born           2   2.8537690687719479E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9257290510677620     
 Born           1   2.4928864839908655E-002
 Born           2   4.7539247241812845E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7929732524049569     
 Born           1   2.4147882529461814E-002
 Born           2   4.4558723630035277E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7927142581135329     
 Born           1   2.4147882529450014E-002
 Born           2   4.4558723608179638E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5829536802555983     
 Born           1   2.4147882529442600E-002
 Born           2   4.4558723616040483E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7929468110175582     
 Born           1   2.4928864839900897E-002
 Born           2   4.7539247244291094E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5856610829712521     
 Born           1   2.4147882529446045E-002
 Born           2   4.4558723623327006E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5854020886740781     
 Born           1   2.4147882529439568E-002
 Born           2   4.4558723607967134E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5856610690031578     
 Born           1   2.4928864839931345E-002
 Born           2   4.7539247226798793E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7929732524050568     
 Born           1   2.4147882529452259E-002
 Born           2   4.4558723611436093E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5829536802559074     
 Born           1   2.4147882529451017E-002
 Born           2   4.4558723633863940E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7927142581139761     
 Born           1   2.4147882529465411E-002
 Born           2   4.4558723618668779E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7929468110175426     
 Born           1   2.4928864839940650E-002
 Born           2   4.7539247223683880E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.645202716379579     
 Born           1   1.9896811950212298E-002
 Born           2   2.8771362398022411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6111993923031767     
 Born           1   2.5047324485065626E-002
 Born           2   4.7989425902312730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7605137922864840     
 Born           1   2.4259318744931240E-002
 Born           2   4.4973153412830309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7602556006133310     
 Born           1   2.4259318744914181E-002
 Born           2   4.4973153428450640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5180659355366970     
 Born           1   2.4259318744921782E-002
 Born           2   4.4973153449436444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7604888664395060     
 Born           1   2.5047324485055436E-002
 Born           2   4.7989425903595504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5207444805040948     
 Born           1   2.4259318744898201E-002
 Born           2   4.4973153452554182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5204862888251789     
 Born           1   2.4259318744906447E-002
 Born           2   4.4973153456105426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5207444669269057     
 Born           1   2.5047324485055745E-002
 Born           2   4.7989425915812822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7605137922865861     
 Born           1   2.4259318744923028E-002
 Born           2   4.4973153440717148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5180659355370070     
 Born           1   2.4259318744906597E-002
 Born           2   4.4973153417198146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7602556006137675     
 Born           1   2.4259318744938689E-002
 Born           2   4.4973153427314511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7604888664394953     
 Born           1   2.5047324485035841E-002
 Born           2   4.7989425917269631E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.9753271107802     
 Born           1   1.9896811950212298E-002
 Born           2   2.8771362398022411E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9974839340727319     
 Born           1   2.5047324485065626E-002
 Born           2   4.7989425902312730E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7605137922864840     
 Born           1   2.4259318744931240E-002
 Born           2   4.4973153412830309E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7602556006133310     
 Born           1   2.4259318744914181E-002
 Born           2   4.4973153428450640E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5180659355366970     
 Born           1   2.4259318744921782E-002
 Born           2   4.4973153449436444E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7604888664395060     
 Born           1   2.5047324485055436E-002
 Born           2   4.7989425903595504E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5207444805040948     
 Born           1   2.4259318744898201E-002
 Born           2   4.4973153452554182E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5204862888251789     
 Born           1   2.4259318744906447E-002
 Born           2   4.4973153456105426E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5207444669269057     
 Born           1   2.5047324485055745E-002
 Born           2   4.7989425915812822E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7605137922865861     
 Born           1   2.4259318744923028E-002
 Born           2   4.4973153440717148E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5180659355370070     
 Born           1   2.4259318744906597E-002
 Born           2   4.4973153417198146E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7602556006137675     
 Born           1   2.4259318744938689E-002
 Born           2   4.4973153427314511E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7604888664394953     
 Born           1   2.5047324485035841E-002
 Born           2   4.7989425917269631E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.848626755120444     
 Born           1   2.0001581020841722E-002
 Born           2   2.9066141726475417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7039380065706524     
 Born           1   2.5201189173485808E-002
 Born           2   4.8554069934066923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7233442790642268     
 Born           1   2.4404358455482947E-002
 Born           2   4.5493276270105764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7230870254556585     
 Born           1   2.4404358455444794E-002
 Born           2   4.5493276278296925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4437626349084711     
 Born           1   2.4404358455478951E-002
 Born           2   4.5493276247695651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7233210774405285     
 Born           1   2.5201189173494287E-002
 Born           2   4.8554069931372104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4464081159053270     
 Born           1   2.4404358455485338E-002
 Born           2   4.5493276254524457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4461508622909856     
 Born           1   2.4404358455480141E-002
 Born           2   4.5493276248552733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4464081027725992     
 Born           1   2.5201189173473863E-002
 Born           2   4.8554069939889962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7233442790643250     
 Born           1   2.4404358455475277E-002
 Born           2   4.5493276259210684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4437626349087722     
 Born           1   2.4404358455483170E-002
 Born           2   4.5493276259582030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7230870254560835     
 Born           1   2.4404358455483742E-002
 Born           2   4.5493276252779813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7233210774405125     
 Born           1   2.5201189173491543E-002
 Born           2   4.8554069931219564E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.2120721568344     
 Born           1   2.0001581020841722E-002
 Born           2   2.9066141726475417E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0872010351216002     
 Born           1   2.5201189173485808E-002
 Born           2   4.8554069934066923E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7233442790642268     
 Born           1   2.4404358455482947E-002
 Born           2   4.5493276270105764E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7230870254556585     
 Born           1   2.4404358455444794E-002
 Born           2   4.5493276278296925E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4437626349084711     
 Born           1   2.4404358455478951E-002
 Born           2   4.5493276247695651E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7233210774405285     
 Born           1   2.5201189173494287E-002
 Born           2   4.8554069931372104E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4464081159053270     
 Born           1   2.4404358455485338E-002
 Born           2   4.5493276254524457E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4461508622909856     
 Born           1   2.4404358455480141E-002
 Born           2   4.5493276248552733E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4464081027725992     
 Born           1   2.5201189173473863E-002
 Born           2   4.8554069939889962E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7233442790643250     
 Born           1   2.4404358455475277E-002
 Born           2   4.5493276259210684E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4437626349087722     
 Born           1   2.4404358455483170E-002
 Born           2   4.5493276259582030E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7230870254560835     
 Born           1   2.4404358455483742E-002
 Born           2   4.5493276252779813E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7233210774405125     
 Born           1   2.5201189173491543E-002
 Born           2   4.8554069931219564E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.747999329807852     
 Born           1   2.0136765760563259E-002
 Born           2   2.9430989118959784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8174441477829362     
 Born           1   2.5397239192686067E-002
 Born           2   4.9248789189514167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6821382008928900     
 Born           1   2.4589530597715136E-002
 Born           2   4.6133622144043992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6818820106362220     
 Born           1   2.4589530597682620E-002
 Born           2   4.6133622153049145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3613901165605773     
 Born           1   2.4589530597687564E-002
 Born           2   4.6133622155839915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6821168966578637     
 Born           1   2.5397239192674986E-002
 Born           2   4.9248789206430628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3639989198171847     
 Born           1   2.4589530597674710E-002
 Born           2   4.6133622146624393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3637427295546836     
 Born           1   2.4589530597685327E-002
 Born           2   4.6133622150545268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3639989071731691     
 Born           1   2.5397239192666579E-002
 Born           2   4.9248789212985816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6821382008929828     
 Born           1   2.4589530597689688E-002
 Born           2   4.6133622159457329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3613901165608837     
 Born           1   2.4589530597688172E-002
 Born           2   4.6133622149212364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6818820106366394     
 Born           1   2.4589530597703999E-002
 Born           2   4.6133622144853498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6821168966578499     
 Born           1   2.5397239192676124E-002
 Born           2   4.9248789203116378E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.3767755096681     
 Born           1   2.0136765760563259E-002
 Born           2   2.9430989118959784E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1971427172160478     
 Born           1   2.5397239192686067E-002
 Born           2   4.9248789189514167E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6821382008928900     
 Born           1   2.4589530597715136E-002
 Born           2   4.6133622144043992E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6818820106362220     
 Born           1   2.4589530597682620E-002
 Born           2   4.6133622153049145E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3613901165605773     
 Born           1   2.4589530597687564E-002
 Born           2   4.6133622155839915E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6821168966578637     
 Born           1   2.5397239192674986E-002
 Born           2   4.9248789206430628E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3639989198171847     
 Born           1   2.4589530597674710E-002
 Born           2   4.6133622146624393E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3637427295546836     
 Born           1   2.4589530597685327E-002
 Born           2   4.6133622150545268E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3639989071731691     
 Born           1   2.5397239192666579E-002
 Born           2   4.9248789212985816E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6821382008929828     
 Born           1   2.4589530597689688E-002
 Born           2   4.6133622159457329E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3613901165608837     
 Born           1   2.4589530597688172E-002
 Born           2   4.6133622149212364E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6818820106366394     
 Born           1   2.4589530597703999E-002
 Born           2   4.6133622144853498E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6821168966578499     
 Born           1   2.5397239192676124E-002
 Born           2   4.9248789203116378E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.341485012411777     
 Born           1   2.0308445736709563E-002
 Born           2   2.9876480413154424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9543339507083326     
 Born           1   2.5643358583147702E-002
 Born           2   5.0092100580050230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6546393535146340     
 Born           1   2.4822421649589792E-002
 Born           2   4.6911416552577871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6373396453889426     
 Born           1   2.4822421649568417E-002
 Born           2   4.6911416543920103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3136377541273623     
 Born           1   2.4822421649571377E-002
 Born           2   4.6911416532237838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6589984132774411     
 Born           1   2.5643358583143518E-002
 Born           2   5.0092100583456983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2749150450155442     
 Born           1   2.4822421649565461E-002
 Born           2   4.6911416529179494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3136377541249082     
 Born           1   2.4822421649559806E-002
 Born           2   4.6911416529590698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2749150328949348     
 Born           1   2.5643358583144909E-002
 Born           2   5.0092100583005264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6546393535150017     
 Born           1   2.4822421649566089E-002
 Born           2   4.6911416537713703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3136377541276847     
 Born           1   2.4822421649578184E-002
 Born           2   4.6911416552541652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6373396453893490     
 Born           1   2.4822421649587277E-002
 Born           2   4.6911416518990297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6589984132774651     
 Born           1   2.5643358583154235E-002
 Born           2   5.0092100566293968E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.7826726430999     
 Born           1   2.0308445736709563E-002
 Born           2   2.9876480413154424E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3298523481017561     
 Born           1   2.5643358583147702E-002
 Born           2   5.0092100580050230E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6546393535146340     
 Born           1   2.4822421649589792E-002
 Born           2   4.6911416552577871E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6373396453889426     
 Born           1   2.4822421649568417E-002
 Born           2   4.6911416543920103E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3136377541273623     
 Born           1   2.4822421649571377E-002
 Born           2   4.6911416532237838E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6589984132774411     
 Born           1   2.5643358583143518E-002
 Born           2   5.0092100583456983E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2749150450155442     
 Born           1   2.4822421649565461E-002
 Born           2   4.6911416529179494E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3136377541249082     
 Born           1   2.4822421649559806E-002
 Born           2   4.6911416529590698E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2749150328949348     
 Born           1   2.5643358583144909E-002
 Born           2   5.0092100583005264E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6546393535150017     
 Born           1   2.4822421649566089E-002
 Born           2   4.6911416537713703E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3136377541276847     
 Born           1   2.4822421649578184E-002
 Born           2   4.6911416552541652E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6373396453893490     
 Born           1   2.4822421649587277E-002
 Born           2   4.6911416518990297E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6589984132774651     
 Born           1   2.5643358583154235E-002
 Born           2   5.0092100566293968E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.655444949453404     
 Born           1   2.0523462493697065E-002
 Born           2   3.0414790885831744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1173646339397916     
 Born           1   2.5948470000873084E-002
 Born           2   5.1105454385261106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6676086148445490     
 Born           1   2.5111610365711842E-002
 Born           2   4.7846599755344769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5901377239950558     
 Born           1   2.5111610365744223E-002
 Born           2   4.7846599752139420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3396494694186343     
 Born           1   2.5111610365705556E-002
 Born           2   4.7846599783716124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6720408687928052     
 Born           1   2.5948470000874697E-002
 Born           2   5.1105454389170780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1805120532740014     
 Born           1   2.5111610365697708E-002
 Born           2   4.7846599777116877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3396494694161616     
 Born           1   2.5111610365705545E-002
 Born           2   4.7846599770017799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1805120417020500     
 Born           1   2.5948470000859550E-002
 Born           2   5.1105454392987707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6676086148449261     
 Born           1   2.5111610365733186E-002
 Born           2   4.7846599764803843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3396494694189638     
 Born           1   2.5111610365714864E-002
 Born           2   4.7846599750937826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5901377239954528     
 Born           1   2.5111610365714649E-002
 Born           2   4.7846599765777857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6720408687928288     
 Born           1   2.5948470000881654E-002
 Born           2   5.1105454372428997E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.7540091231450     
 Born           1   2.0523462493697065E-002
 Born           2   3.0414790885831744E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4879619889132778     
 Born           1   2.5948470000873084E-002
 Born           2   5.1105454385261106E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6676086148445490     
 Born           1   2.5111610365711842E-002
 Born           2   4.7846599755344769E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5901377239950558     
 Born           1   2.5111610365744223E-002
 Born           2   4.7846599752139420E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3396494694186343     
 Born           1   2.5111610365705556E-002
 Born           2   4.7846599783716124E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6720408687928052     
 Born           1   2.5948470000874697E-002
 Born           2   5.1105454389170780E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1805120532740014     
 Born           1   2.5111610365697708E-002
 Born           2   4.7846599777116877E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3396494694161616     
 Born           1   2.5111610365705545E-002
 Born           2   4.7846599770017799E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1805120417020500     
 Born           1   2.5948470000859550E-002
 Born           2   5.1105454392987707E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6676086148449261     
 Born           1   2.5111610365733186E-002
 Born           2   4.7846599764803843E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3396494694189638     
 Born           1   2.5111610365714864E-002
 Born           2   4.7846599750937826E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5901377239954528     
 Born           1   2.5111610365714649E-002
 Born           2   4.7846599765777857E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6720408687928288     
 Born           1   2.5948470000881654E-002
 Born           2   5.1105454372428997E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.750956497860432     
 Born           1   2.0789268517087379E-002
 Born           2   3.1059553096524955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3090471946770545     
 Born           1   2.6322369026119563E-002
 Born           2   5.2313063025162223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6851967445534015     
 Born           1   2.5466505217494755E-002
 Born           2   4.8961661036175059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5408669680604477     
 Born           1   2.5466505217456664E-002
 Born           2   4.8961661054189606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3749135677246249     
 Born           1   2.5466505217477842E-002
 Born           2   4.8961661037863697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6897168393320321     
 Born           1   2.6322369026111292E-002
 Born           2   5.2313063031942132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0819713570321481     
 Born           1   2.5466505217454565E-002
 Born           2   4.8961661047656712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3749135677221176     
 Born           1   2.5466505217465223E-002
 Born           2   4.8961661043758219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0819713460253055     
 Born           1   2.6322369026091828E-002
 Born           2   5.2313063036790786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6851967445537768     
 Born           1   2.5466505217451915E-002
 Born           2   4.8961661050916888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3749135677249553     
 Born           1   2.5466505217480093E-002
 Born           2   4.8961661027079097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5408669680608273     
 Born           1   2.5466505217498964E-002
 Born           2   4.8961661027251987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6897168393320618     
 Born           1   2.6322369026106154E-002
 Born           2   5.2313063021704749E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.61212950184279     
 Born           1   2.0789268517087379E-002
 Born           2   3.1059553096524955E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6737775848952481     
 Born           1   2.6322369026119563E-002
 Born           2   5.2313063025162223E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6851967445534015     
 Born           1   2.5466505217494755E-002
 Born           2   4.8961661036175059E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5408669680604477     
 Born           1   2.5466505217456664E-002
 Born           2   4.8961661054189606E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3749135677246249     
 Born           1   2.5466505217477842E-002
 Born           2   4.8961661037863697E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6897168393320321     
 Born           1   2.6322369026111292E-002
 Born           2   5.2313063031942132E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0819713570321481     
 Born           1   2.5466505217454565E-002
 Born           2   4.8961661047656712E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3749135677221176     
 Born           1   2.5466505217465223E-002
 Born           2   4.8961661043758219E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0819713460253055     
 Born           1   2.6322369026091828E-002
 Born           2   5.2313063036790786E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6851967445537768     
 Born           1   2.5466505217451915E-002
 Born           2   4.8961661050916888E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3749135677249553     
 Born           1   2.5466505217480093E-002
 Born           2   4.8961661027079097E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5408669680608273     
 Born           1   2.5466505217498964E-002
 Born           2   4.8961661027251987E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6897168393320618     
 Born           1   2.6322369026106154E-002
 Born           2   5.2313063021704749E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.731328093695797     
 Born           1   2.1113622093460457E-002
 Born           2   3.1825469593914970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5308649031637360     
 Born           1   2.6775373015465807E-002
 Born           2   5.3741335746231997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7082509354408386     
 Born           1   2.5897002800358629E-002
 Born           2   5.0281104695393599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4899371933047676     
 Born           1   2.5897002800347239E-002
 Born           2   5.0281104698631433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4211264523654652     
 Born           1   2.5897002800362827E-002
 Born           2   5.0281104702076926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7128755355161096     
 Born           1   2.6775373015455406E-002
 Born           2   5.3741335749423976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9801125467686083     
 Born           1   2.5897002800355381E-002
 Born           2   5.0281104690141757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4211264523629294     
 Born           1   2.5897002800355139E-002
 Born           2   5.0281104687330590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9801125363356338     
 Born           1   2.6775373015458650E-002
 Born           2   5.3741335741859735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7082509354412219     
 Born           1   2.5897002800352464E-002
 Born           2   5.0281104708621319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4211264523657920     
 Born           1   2.5897002800356266E-002
 Born           2   5.0281104694574125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4899371933051393     
 Born           1   2.5897002800349078E-002
 Born           2   5.0281104695126092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7128755355161309     
 Born           1   2.6775373015470179E-002
 Born           2   5.3741335729306842E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.65713096217280     
 Born           1   2.1113622093460457E-002
 Born           2   3.1825469593914970E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8884593785295856     
 Born           1   2.6775373015465807E-002
 Born           2   5.3741335746231997E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7082509354408386     
 Born           1   2.5897002800358629E-002
 Born           2   5.0281104695393599E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4899371933047676     
 Born           1   2.5897002800347239E-002
 Born           2   5.0281104698631433E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4211264523654652     
 Born           1   2.5897002800362827E-002
 Born           2   5.0281104702076926E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7128755355161096     
 Born           1   2.6775373015455406E-002
 Born           2   5.3741335749423976E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9801125467686083     
 Born           1   2.5897002800355381E-002
 Born           2   5.0281104690141757E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4211264523629294     
 Born           1   2.5897002800355139E-002
 Born           2   5.0281104687330590E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9801125363356338     
 Born           1   2.6775373015458650E-002
 Born           2   5.3741335741859735E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7082509354412219     
 Born           1   2.5897002800352464E-002
 Born           2   5.0281104708621319E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4211264523657920     
 Born           1   2.5897002800356266E-002
 Born           2   5.0281104694574125E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4899371933051393     
 Born           1   2.5897002800349078E-002
 Born           2   5.0281104695126092E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7128755355161309     
 Born           1   2.6775373015470179E-002
 Born           2   5.3741335729306842E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.744804153426401     
 Born           1   2.1504014016720616E-002
 Born           2   3.2727481063737477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7818219600344110     
 Born           1   2.7317644585195047E-002
 Born           2   5.5417588822257013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7375583164321906     
 Born           1   2.6412832631469131E-002
 Born           2   5.1830240654718447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4374459452389625     
 Born           1   2.6412832631472274E-002
 Born           2   5.1830240642942995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4798644149002191     
 Born           1   2.6412832631481083E-002
 Born           2   5.1830240633150772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7423061201083878     
 Born           1   2.7317644585190360E-002
 Born           2   5.5417588822691582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8751306514463231     
 Born           1   2.6412832631468954E-002
 Born           2   5.1830240639039650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4798644148976381     
 Born           1   2.6412832631462602E-002
 Born           2   5.1830240639493185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8751306415899576     
 Born           1   2.7317644585204356E-002
 Born           2   5.5417588809760011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7375583164325796     
 Born           1   2.6412832631503146E-002
 Born           2   5.1830240632203796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4798644149005487     
 Born           1   2.6412832631463146E-002
 Born           2   5.1830240651834808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4374459452393249     
 Born           1   2.6412832631497154E-002
 Born           2   5.1830240631366602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7423061201084056     
 Born           1   2.7317644585178557E-002
 Born           2   5.5417588831178696E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.14252534538389     
 Born           1   2.1504014016720616E-002
 Born           2   3.2727481063737477E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1305230252832033     
 Born           1   2.7317644585195047E-002
 Born           2   5.5417588822257013E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7375583164321906     
 Born           1   2.6412832631469131E-002
 Born           2   5.1830240654718447E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4374459452389625     
 Born           1   2.6412832631472274E-002
 Born           2   5.1830240642942995E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4798644149002191     
 Born           1   2.6412832631481083E-002
 Born           2   5.1830240633150772E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7423061201083878     
 Born           1   2.7317644585190360E-002
 Born           2   5.5417588822691582E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8751306514463231     
 Born           1   2.6412832631468954E-002
 Born           2   5.1830240639039650E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4798644148976381     
 Born           1   2.6412832631462602E-002
 Born           2   5.1830240639493185E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8751306415899576     
 Born           1   2.7317644585204356E-002
 Born           2   5.5417588809760011E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7375583164325796     
 Born           1   2.6412832631503146E-002
 Born           2   5.1830240632203796E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4798644149005487     
 Born           1   2.6412832631463146E-002
 Born           2   5.1830240651834808E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4374459452393249     
 Born           1   2.6412832631497154E-002
 Born           2   5.1830240631366602E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7423061201084056     
 Born           1   2.7317644585178557E-002
 Born           2   5.5417588831178696E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.969082441220003     
 Born           1   2.1966648000766222E-002
 Born           2   3.3779169657676623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0560043888418997     
 Born           1   2.7957970064154659E-002
 Born           2   5.7367498314388588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7737280620938978     
 Born           1   2.7022377268457329E-002
 Born           2   5.3632803831339630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4074776928259323     
 Born           1   2.7022377268433057E-002
 Born           2   5.3632803826939809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5523476326840724     
 Born           1   2.7022377268469622E-002
 Born           2   5.3632803818878684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7786195960628333     
 Born           1   2.7957970064161449E-002
 Born           2   5.7367498295732897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8112491242075022     
 Born           1   2.7022377268457753E-002
 Born           2   5.3632803822685189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5523476326814407     
 Born           1   2.7022377268467644E-002
 Born           2   5.3632803813664600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8113182107612813     
 Born           1   2.7957970064157584E-002
 Born           2   5.7367498291214756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7737280620942935     
 Born           1   2.7022377268454932E-002
 Born           2   5.3632803819628193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5523476326844090     
 Born           1   2.7022377268447750E-002
 Born           2   5.3632803834606006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4074776928257307     
 Born           1   2.7022377268452268E-002
 Born           2   5.3632803830334364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7786195960628484     
 Born           1   2.7957970064130415E-002
 Born           2   5.7367498319074964E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.23946197141868     
 Born           1   2.1966648000766222E-002
 Born           2   3.3779169657676623E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3933553556768778     
 Born           1   2.7957970064154659E-002
 Born           2   5.7367498314388588E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7737280620938978     
 Born           1   2.7022377268457329E-002
 Born           2   5.3632803831339630E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4074776928259323     
 Born           1   2.7022377268433057E-002
 Born           2   5.3632803826939809E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5523476326840724     
 Born           1   2.7022377268469622E-002
 Born           2   5.3632803818878684E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7786195960628333     
 Born           1   2.7957970064161449E-002
 Born           2   5.7367498295732897E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8112491242075022     
 Born           1   2.7022377268457753E-002
 Born           2   5.3632803822685189E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5523476326814407     
 Born           1   2.7022377268467644E-002
 Born           2   5.3632803813664600E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8113182107612813     
 Born           1   2.7957970064157584E-002
 Born           2   5.7367498291214756E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7737280620942935     
 Born           1   2.7022377268454932E-002
 Born           2   5.3632803819628193E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5523476326844090     
 Born           1   2.7022377268447750E-002
 Born           2   5.3632803834606006E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4074776928257307     
 Born           1   2.7022377268452268E-002
 Born           2   5.3632803830334364E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7786195960628484     
 Born           1   2.7957970064130415E-002
 Born           2   5.7367498319074964E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.557752135814994     
 Born           1   2.2504717715855757E-002
 Born           2   3.4989920392432712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3390975746594265     
 Born           1   2.8701673012412575E-002
 Born           2   5.9610490955118709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8169998808012764     
 Born           1   2.7730660768254131E-002
 Born           2   5.5706655931452083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4451162683828485     
 Born           1   2.7730660768237127E-002
 Born           2   5.5706655941024897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6390567572266024     
 Born           1   2.7730660768246488E-002
 Born           2   5.5706655934226969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8220569067202339     
 Born           1   2.8701673012404935E-002
 Born           2   5.9610490970756990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8864079648388401     
 Born           1   2.7730660768235760E-002
 Born           2   5.5706655934967195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6390567572239156     
 Born           1   2.7730660768238765E-002
 Born           2   5.5706655937408893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8864796714427214     
 Born           1   2.8701673012402597E-002
 Born           2   5.9610490966938064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8169998808016801     
 Born           1   2.7730660768248427E-002
 Born           2   5.5706655935197080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6390567572269559     
 Born           1   2.7730660768243529E-002
 Born           2   5.5706655928014742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4451162683826309     
 Born           1   2.7730660768244174E-002
 Born           2   5.5706655934134324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8220569067202574     
 Born           1   2.8701673012398950E-002
 Born           2   5.9610490974909986E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.98638408229044     
 Born           1   2.2504717715855757E-002
 Born           2   3.4989920392432712E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6617270037654475     
 Born           1   2.8701673012412575E-002
 Born           2   5.9610490955118709E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8169998808012764     
 Born           1   2.7730660768254131E-002
 Born           2   5.5706655931452083E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4451162683828485     
 Born           1   2.7730660768237127E-002
 Born           2   5.5706655941024897E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6390567572266024     
 Born           1   2.7730660768246488E-002
 Born           2   5.5706655934226969E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8220569067202339     
 Born           1   2.8701673012404935E-002
 Born           2   5.9610490970756990E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8864079648388401     
 Born           1   2.7730660768235760E-002
 Born           2   5.5706655934967195E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6390567572239156     
 Born           1   2.7730660768238765E-002
 Born           2   5.5706655937408893E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8864796714427214     
 Born           1   2.8701673012402597E-002
 Born           2   5.9610490966938064E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8169998808016801     
 Born           1   2.7730660768248427E-002
 Born           2   5.5706655935197080E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6390567572269559     
 Born           1   2.7730660768243529E-002
 Born           2   5.5706655928014742E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4451162683826309     
 Born           1   2.7730660768244174E-002
 Born           2   5.5706655934134324E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8220569067202574     
 Born           1   2.8701673012398950E-002
 Born           2   5.9610490974909986E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.931121115996721     
 Born           1   2.3115661136679781E-002
 Born           2   3.6360214192545710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6049023650003580     
 Born           1   2.9547257259943036E-002
 Born           2   6.2151998257198280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8669483417724417     
 Born           1   2.8536117166802884E-002
 Born           2   5.8056572431587389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4885589114710607     
 Born           1   2.8536117166782508E-002
 Born           2   5.8056572428162781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7391409316353723     
 Born           1   2.8536117166805187E-002
 Born           2   5.8056572434489927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8721926262200719     
 Born           1   2.9547257259943401E-002
 Born           2   6.2151998263306878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9731593811149200     
 Born           1   2.8536117166791622E-002
 Born           2   5.8056572433587566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7391409316326198     
 Born           1   2.8536117166793131E-002
 Born           2   5.8056572434770715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9732340470745209     
 Born           1   2.9547257259932791E-002
 Born           2   6.2151998259501220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8669483417728561     
 Born           1   2.8536117166796559E-002
 Born           2   5.8056572422939826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7391409316357240     
 Born           1   2.8536117166787250E-002
 Born           2   5.8056572428804106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4885589114708302     
 Born           1   2.8536117166791435E-002
 Born           2   5.8056572432087802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8721926262200976     
 Born           1   2.9547257259920176E-002
 Born           2   6.2151998292153161E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.22000519849200     
 Born           1   2.3115661136679781E-002
 Born           2   3.6360214192545710E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9084245015202175     
 Born           1   2.9547257259943036E-002
 Born           2   6.2151998257198280E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8669483417724417     
 Born           1   2.8536117166802884E-002
 Born           2   5.8056572431587389E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4885589114710607     
 Born           1   2.8536117166782508E-002
 Born           2   5.8056572428162781E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7391409316353723     
 Born           1   2.8536117166805187E-002
 Born           2   5.8056572434489927E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8721926262200719     
 Born           1   2.9547257259943401E-002
 Born           2   6.2151998263306878E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9731593811149200     
 Born           1   2.8536117166791622E-002
 Born           2   5.8056572433587566E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7391409316326198     
 Born           1   2.8536117166793131E-002
 Born           2   5.8056572434770715E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9732340470745209     
 Born           1   2.9547257259932791E-002
 Born           2   6.2151998259501220E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8669483417728561     
 Born           1   2.8536117166796559E-002
 Born           2   5.8056572422939826E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7391409316357240     
 Born           1   2.8536117166787250E-002
 Born           2   5.8056572428804106E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4885589114708302     
 Born           1   2.8536117166791435E-002
 Born           2   5.8056572432087802E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8721926262200976     
 Born           1   2.9547257259920176E-002
 Born           2   6.2151998292153161E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.433655420719496     
 Born           1   2.3787124756734231E-002
 Born           2   3.7874442243953220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8151773692578974     
 Born           1   3.0481414601992246E-002
 Born           2   6.4971465633951385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9220607786247230     
 Born           1   2.9425791630340481E-002
 Born           2   6.0663092142538444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5364931248131701     
 Born           1   2.9425791630338941E-002
 Born           2   6.0663092132584438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8495726331029649     
 Born           1   2.9425791630329108E-002
 Born           2   6.0663092137224918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9275118984244095     
 Born           1   3.0481414601984697E-002
 Born           2   6.4971465628640176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0688801248666095     
 Born           1   2.9425791630314391E-002
 Born           2   6.0663092144818040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8495726331001299     
 Born           1   2.9425791630320188E-002
 Born           2   6.0663092140450433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0689580600270689     
 Born           1   3.0481414602004077E-002
 Born           2   6.4971465617816112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9220607786251453     
 Born           1   2.9425791630333892E-002
 Born           2   6.0663092134964682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8495726331033238     
 Born           1   2.9425791630343017E-002
 Born           2   6.0663092144255074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5364931248129197     
 Born           1   2.9425791630348381E-002
 Born           2   6.0663092136972495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9275118984244251     
 Born           1   3.0481414601995820E-002
 Born           2   6.4971465632449250E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.48764161376630     
 Born           1   2.3787124756734231E-002
 Born           2   3.7874442243953220E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0944323940083738     
 Born           1   3.0481414601992246E-002
 Born           2   6.4971465633951385E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9220607786247230     
 Born           1   2.9425791630340481E-002
 Born           2   6.0663092142538444E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5364931248131701     
 Born           1   2.9425791630338941E-002
 Born           2   6.0663092132584438E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8495726331029649     
 Born           1   2.9425791630329108E-002
 Born           2   6.0663092137224918E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9275118984244095     
 Born           1   3.0481414601984697E-002
 Born           2   6.4971465628640176E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0688801248666095     
 Born           1   2.9425791630314391E-002
 Born           2   6.0663092144818040E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8495726331001299     
 Born           1   2.9425791630320188E-002
 Born           2   6.0663092140450433E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0689580600270689     
 Born           1   3.0481414602004077E-002
 Born           2   6.4971465617816112E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9220607786251453     
 Born           1   2.9425791630333892E-002
 Born           2   6.0663092134964682E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8495726331033238     
 Born           1   2.9425791630343017E-002
 Born           2   6.0663092144255074E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5364931248129197     
 Born           1   2.9425791630348381E-002
 Born           2   6.0663092136972495E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9275118984244251     
 Born           1   3.0481414601995820E-002
 Born           2   6.4971465632449250E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.830686085044107     
 Born           1   2.4491756071990441E-002
 Born           2   3.9491191180484338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4551868483892614     
 Born           1   3.1472456536795181E-002
 Born           2   6.8005817198034621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9792103004539441     
 Born           1   3.0369037649364598E-002
 Born           2   6.3467162820246591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5862047492084455     
 Born           1   3.0369037649348850E-002
 Born           2   6.3467162831805284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9640923966221004     
 Born           1   3.0369037649358516E-002
 Born           2   6.3467162842219209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9848821495297426     
 Born           1   3.1472456536799295E-002
 Born           2   6.8005817192709887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1681462332359915     
 Born           1   3.0369037649361212E-002
 Born           2   6.3467162830365409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9640923966191908     
 Born           1   3.0369037649351477E-002
 Born           2   6.3467162842163603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1682276664957243     
 Born           1   3.1472456536785515E-002
 Born           2   6.8005817192377335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9792103004543731     
 Born           1   3.0369037649341294E-002
 Born           2   6.3467162854139822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9640923966224646     
 Born           1   3.0369037649355841E-002
 Born           2   6.3467162821366735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5862047492081781     
 Born           1   3.0369037649357927E-002
 Born           2   6.3467162833443107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9848821495297635     
 Born           1   3.1472456536778846E-002
 Born           2   6.8005817205358746E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.95721375730352     
 Born           1   2.4491756071990441E-002
 Born           2   3.9491191180484338E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4551868483892614     
 Born           1   3.1472456536795181E-002
 Born           2   6.8005817198034621E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9792103004539441     
 Born           1   3.0369037649364598E-002
 Born           2   6.3467162820246591E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5862047492084455     
 Born           1   3.0369037649348850E-002
 Born           2   6.3467162831805284E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9640923966221004     
 Born           1   3.0369037649358516E-002
 Born           2   6.3467162842219209E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9848821495297426     
 Born           1   3.1472456536799295E-002
 Born           2   6.8005817192709887E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1681462332359915     
 Born           1   3.0369037649361212E-002
 Born           2   6.3467162830365409E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9640923966191908     
 Born           1   3.0369037649351477E-002
 Born           2   6.3467162842163603E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1682276664957243     
 Born           1   3.1472456536785515E-002
 Born           2   6.8005817192377335E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9792103004543731     
 Born           1   3.0369037649341294E-002
 Born           2   6.3467162854139822E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9640923966224646     
 Born           1   3.0369037649355841E-002
 Born           2   6.3467162821366735E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5862047492081781     
 Born           1   3.0369037649357927E-002
 Born           2   6.3467162833443107E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9848821495297635     
 Born           1   3.1472456536778846E-002
 Born           2   6.8005817205358746E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.865864177835114     
 Born           1   2.5182013771389147E-002
 Born           2   4.1132712280431195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2504001027158598     
 Born           1   3.2463461799547975E-002
 Born           2   7.1130797087657249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0331585397489813     
 Born           1   3.1310961429899170E-002
 Born           2   6.6352853277219475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6331458887144734     
 Born           1   3.1310961429885348E-002
 Born           2   6.6352853266383660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0722129011647530     
 Born           1   3.1310961429912083E-002
 Born           2   6.6352853259717145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0390544262796952     
 Born           1   3.2463461799543791E-002
 Born           2   7.1130797081590190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2618699020945447     
 Born           1   3.1310961429887554E-002
 Born           2   6.6352853282437523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0722129011617625     
 Born           1   3.1310961429889095E-002
 Born           2   6.6352853291622626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2619549082916617     
 Born           1   3.2463461799534875E-002
 Born           2   7.1130797095280519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0331585397494236     
 Born           1   3.1310961429893439E-002
 Born           2   6.6352853260292585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0722129011651234     
 Born           1   3.1310961429898157E-002
 Born           2   6.6352853287003939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6331458887141901     
 Born           1   3.1310961429900461E-002
 Born           2   6.6352853275560551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0390544262797197     
 Born           1   3.2463461799537852E-002
 Born           2   7.1130797084484183E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.37467925182011     
 Born           1   2.5182013771389147E-002
 Born           2   4.1132712280431195E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2504001027158598     
 Born           1   3.2463461799547975E-002
 Born           2   7.1130797087657249E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0331585397489813     
 Born           1   3.1310961429899170E-002
 Born           2   6.6352853277219475E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6331458887144734     
 Born           1   3.1310961429885348E-002
 Born           2   6.6352853266383660E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0722129011647530     
 Born           1   3.1310961429912083E-002
 Born           2   6.6352853259717145E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0390544262796952     
 Born           1   3.2463461799543791E-002
 Born           2   7.1130797081590190E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2618699020945447     
 Born           1   3.1310961429887554E-002
 Born           2   6.6352853282437523E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0722129011617625     
 Born           1   3.1310961429889095E-002
 Born           2   6.6352853291622626E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2619549082916617     
 Born           1   3.2463461799534875E-002
 Born           2   7.1130797095280519E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0331585397494236     
 Born           1   3.1310961429893439E-002
 Born           2   6.6352853260292585E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0722129011651234     
 Born           1   3.1310961429898157E-002
 Born           2   6.6352853287003939E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6331458887141901     
 Born           1   3.1310961429900461E-002
 Born           2   6.6352853275560551E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0390544262797197     
 Born           1   3.2463461799537852E-002
 Born           2   7.1130797084484183E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   53.032980626567273     
 Born           1   2.5788157032523545E-002
 Born           2   4.2678801404926694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0640476883363288     
 Born           1   3.3368784500063753E-002
 Born           2   7.4148251007325733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0764217675587116     
 Born           1   3.2169126583442266E-002
 Born           2   6.9135648245363443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6708181550573302     
 Born           1   3.2169126583418077E-002
 Born           2   6.9135648249515165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1589503557765894     
 Born           1   3.2169126583421193E-002
 Born           2   6.9135648253332654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0825286668058909     
 Born           1   3.3368784500083529E-002
 Born           2   7.4148251008344205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3370665526008363     
 Born           1   3.2169126583399051E-002
 Born           2   6.9135648258838300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1589503557735261     
 Born           1   3.2169126583420381E-002
 Born           2   6.9135648256729880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3371549655711412     
 Born           1   3.3368784500078644E-002
 Born           2   7.4148251008302951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0764217675591552     
 Born           1   3.2169126583434023E-002
 Born           2   6.9135648246987307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1589503557769705     
 Born           1   3.2169126583418861E-002
 Born           2   6.9135648264172413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6708181550570265     
 Born           1   3.2169126583430623E-002
 Born           2   6.9135648269069401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0825286668059064     
 Born           1   3.3368784500076375E-002
 Born           2   7.4148251011157317E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.15846432328351     
 Born           1   2.5788157032523545E-002
 Born           2   4.2678801404926694E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0640476883363288     
 Born           1   3.3368784500063753E-002
 Born           2   7.4148251007325733E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0764217675587116     
 Born           1   3.2169126583442266E-002
 Born           2   6.9135648245363443E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6708181550573302     
 Born           1   3.2169126583418077E-002
 Born           2   6.9135648249515165E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1589503557765894     
 Born           1   3.2169126583421193E-002
 Born           2   6.9135648253332654E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0825286668058909     
 Born           1   3.3368784500083529E-002
 Born           2   7.4148251008344205E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3370665526008363     
 Born           1   3.2169126583399051E-002
 Born           2   6.9135648258838300E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1589503557735261     
 Born           1   3.2169126583420381E-002
 Born           2   6.9135648256729880E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3371549655711412     
 Born           1   3.3368784500078644E-002
 Born           2   7.4148251008302951E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0764217675591552     
 Born           1   3.2169126583434023E-002
 Born           2   6.9135648246987307E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1589503557769705     
 Born           1   3.2169126583418861E-002
 Born           2   6.9135648264172413E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6708181550570265     
 Born           1   3.2169126583430623E-002
 Born           2   6.9135648269069401E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0825286668059064     
 Born           1   3.3368784500076375E-002
 Born           2   7.4148251011157317E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.541878791167669     
 Born           1   2.6224642510151362E-002
 Born           2   4.3974477329911257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8225511158227103     
 Born           1   3.4080248118536341E-002
 Born           2   7.6794603739976006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1000319104803506     
 Born           1   3.2839598578785233E-002
 Born           2   7.1570512766961372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6914328398030265     
 Born           1   3.2839598578753952E-002
 Born           2   7.1570512760830440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2063474791147337     
 Born           1   3.2839598578779328E-002
 Born           2   7.1570512764814408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1063156630662152     
 Born           1   3.4080248118531706E-002
 Born           2   7.6794603739559347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3781743965400803     
 Born           1   3.2839598578767573E-002
 Born           2   7.1570512771890494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2063474791116295     
 Born           1   3.2839598578765478E-002
 Born           2   7.1570512761251693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3782657343833176     
 Born           1   3.4080248118542156E-002
 Born           2   7.6794603730310858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1000319104807974     
 Born           1   3.2839598578774457E-002
 Born           2   7.1570512762171435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2063474791151236     
 Born           1   3.2839598578774727E-002
 Born           2   7.1570512767398089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6914328398027014     
 Born           1   3.2839598578766789E-002
 Born           2   7.1570512777166087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1063156630662432     
 Born           1   3.4080248118530415E-002
 Born           2   7.6794603748160363E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.73173578744399     
 Born           1   2.6224642510151362E-002
 Born           2   4.3974477329911257E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8225511158227103     
 Born           1   3.4080248118536341E-002
 Born           2   7.6794603739976006E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.1000319104803506     
 Born           1   3.2839598578785233E-002
 Born           2   7.1570512766961372E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6914328398030265     
 Born           1   3.2839598578753952E-002
 Born           2   7.1570512760830440E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.2063474791147337     
 Born           1   3.2839598578779328E-002
 Born           2   7.1570512764814408E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1063156630662152     
 Born           1   3.4080248118531706E-002
 Born           2   7.6794603739559347E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3781743965400803     
 Born           1   3.2839598578767573E-002
 Born           2   7.1570512771890494E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.2063474791116295     
 Born           1   3.2839598578765478E-002
 Born           2   7.1570512761251693E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3782657343833176     
 Born           1   3.4080248118542156E-002
 Born           2   7.6794603730310858E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.1000319104807974     
 Born           1   3.2839598578774457E-002
 Born           2   7.1570512762171435E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.2063474791151236     
 Born           1   3.2839598578774727E-002
 Born           2   7.1570512767398089E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6914328398027014     
 Born           1   3.2839598578766789E-002
 Born           2   7.1570512777166087E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1063156630662432     
 Born           1   3.4080248118530415E-002
 Born           2   7.6794603748160363E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   64.398835924614275     
 Born           1   2.6409376365712847E-002
 Born           2   4.4860645573061555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.436120614077302     
 Born           1   3.4489058582305054E-002
 Born           2   7.8787024624299551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0956266806167596     
 Born           1   3.3218100813368290E-002
 Born           2   7.3395008311176113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6877253245906729     
 Born           1   3.3218100813369511E-002
 Born           2   7.3395008287191542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1976577406128905     
 Born           1   3.3218100813374937E-002
 Born           2   7.3395008297257790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1020311719601548     
 Born           1   3.4489058582311820E-002
 Born           2   7.8787024614004509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3706802191457523     
 Born           1   3.3218100813355571E-002
 Born           2   7.3395008302674409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1976577406097606     
 Born           1   3.3218100813350540E-002
 Born           2   7.3395008311550895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3707736668429984     
 Born           1   3.4489058582309967E-002
 Born           2   7.8787024628860532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0956266806172006     
 Born           1   3.3218100813384249E-002
 Born           2   7.3395008295135261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1976577406132742     
 Born           1   3.3218100813352025E-002
 Born           2   7.3395008303880977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6877253245903274     
 Born           1   3.3218100813366125E-002
 Born           2   7.3395008308658772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1020311719601792     
 Born           1   3.4489058582315275E-002
 Born           2   7.8787024621497471E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.11362631225688     
 Born           1   2.6409376365712847E-002
 Born           2   4.4860645573061555E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.436120614077302     
 Born           1   3.4489058582305054E-002
 Born           2   7.8787024624299551E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0956266806167596     
 Born           1   3.3218100813368290E-002
 Born           2   7.3395008311176113E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6877253245906729     
 Born           1   3.3218100813369511E-002
 Born           2   7.3395008287191542E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1976577406128905     
 Born           1   3.3218100813374937E-002
 Born           2   7.3395008297257790E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.1020311719601548     
 Born           1   3.4489058582311820E-002
 Born           2   7.8787024614004509E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3706802191457523     
 Born           1   3.3218100813355571E-002
 Born           2   7.3395008302674409E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1976577406097606     
 Born           1   3.3218100813350540E-002
 Born           2   7.3395008311550895E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3707736668429984     
 Born           1   3.4489058582309967E-002
 Born           2   7.8787024628860532E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0956266806172006     
 Born           1   3.3218100813384249E-002
 Born           2   7.3395008295135261E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1976577406132742     
 Born           1   3.3218100813352025E-002
 Born           2   7.3395008303880977E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6877253245903274     
 Born           1   3.3218100813366125E-002
 Born           2   7.3395008308658772E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.1020311719601792     
 Born           1   3.4489058582315275E-002
 Born           2   7.8787024621497471E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.659900183805888     
 Born           1   2.6292962492094233E-002
 Born           2   4.5225215544966730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.826346734965817     
 Born           1   3.4521545906816213E-002
 Born           2   7.9906997421053062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0585495940191936     
 Born           1   3.3234405250231740E-002
 Born           2   7.4407080386476969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6556469904059559     
 Born           1   3.3234405250230428E-002
 Born           2   7.4407080388624422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1235522214866007     
 Born           1   3.3234405250238741E-002
 Born           2   7.4407080391493939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0650027578862762     
 Born           1   3.4521545906813125E-002
 Born           2   7.9906997423507926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3064981038920607     
 Born           1   3.3234405250224287E-002
 Born           2   7.4407080382177552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1235522214834752     
 Born           1   3.3234405250230810E-002
 Born           2   7.4407080377576103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3065925967717202     
 Born           1   3.4521545906814728E-002
 Born           2   7.9906997426406175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0585495940196288     
 Born           1   3.3234405250238248E-002
 Born           2   7.4407080389344549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1235522214869835     
 Born           1   3.3234405250233565E-002
 Born           2   7.4407080373778834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6556469904055997     
 Born           1   3.3234405250227979E-002
 Born           2   7.4407080380176115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0650027578863042     
 Born           1   3.4521545906809829E-002
 Born           2   7.9906997426853503E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   786.57369466133127     
 Born           1   2.6292962492094233E-002
 Born           2   4.5225215544966730E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.826346734965817     
 Born           1   3.4521545906816213E-002
 Born           2   7.9906997421053062E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0585495940191936     
 Born           1   3.3234405250231740E-002
 Born           2   7.4407080386476969E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6556469904059559     
 Born           1   3.3234405250230428E-002
 Born           2   7.4407080388624422E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1235522214866007     
 Born           1   3.3234405250238741E-002
 Born           2   7.4407080391493939E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0650027578862762     
 Born           1   3.4521545906813125E-002
 Born           2   7.9906997423507926E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3064981038920607     
 Born           1   3.3234405250224287E-002
 Born           2   7.4407080382177552E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1235522214834752     
 Born           1   3.3234405250230810E-002
 Born           2   7.4407080377576103E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3065925967717202     
 Born           1   3.4521545906814728E-002
 Born           2   7.9906997426406175E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0585495940196288     
 Born           1   3.3234405250238248E-002
 Born           2   7.4407080389344549E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1235522214869835     
 Born           1   3.3234405250233565E-002
 Born           2   7.4407080373778834E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6556469904055997     
 Born           1   3.3234405250227979E-002
 Born           2   7.4407080380176115E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0650027578863042     
 Born           1   3.4521545906809829E-002
 Born           2   7.9906997426853503E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.754906792066748     
 Born           1   2.5883611355337437E-002
 Born           2   4.5051309002703395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.959020883010613     
 Born           1   3.4172767441365888E-002
 Born           2   8.0086897498426169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9904637841701547     
 Born           1   3.2884552740556516E-002
 Born           2   7.4545417226705562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5966358233825320     
 Born           1   3.2884552740561665E-002
 Born           2   7.4545417224190850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9873539854261697     
 Born           1   3.2884552740567612E-002
 Born           2   7.4545417222937919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9968903500767032     
 Born           1   3.4172767441373493E-002
 Born           2   8.0086897491055505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1885057255057001     
 Born           1   3.2884552740553540E-002
 Born           2   7.4545417218495875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9873539854230913     
 Born           1   3.2884552740562317E-002
 Born           2   7.4545417225037449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1886001347190591     
 Born           1   3.4172767441380016E-002
 Born           2   8.0086897497928425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9904637841705695     
 Born           1   3.2884552740569749E-002
 Born           2   7.4545417218712973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9873539854265436     
 Born           1   3.2884552740548197E-002
 Born           2   7.4545417216739888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5966358233821580     
 Born           1   3.2884552740561332E-002
 Born           2   7.4545417223609284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9968903500767454     
 Born           1   3.4172767441372202E-002
 Born           2   8.0086897499464672E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   746.93243667782713     
 Born           1   2.5883611355337437E-002
 Born           2   4.5051309002703395E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.959020883010613     
 Born           1   3.4172767441365888E-002
 Born           2   8.0086897498426169E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9904637841701547     
 Born           1   3.2884552740556516E-002
 Born           2   7.4545417226705562E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5966358233825320     
 Born           1   3.2884552740561665E-002
 Born           2   7.4545417224190850E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9873539854261697     
 Born           1   3.2884552740567612E-002
 Born           2   7.4545417222937919E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9968903500767032     
 Born           1   3.4172767441373493E-002
 Born           2   8.0086897491055505E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1885057255057001     
 Born           1   3.2884552740553540E-002
 Born           2   7.4545417218495875E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9873539854230913     
 Born           1   3.2884552740562317E-002
 Born           2   7.4545417225037449E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1886001347190591     
 Born           1   3.4172767441380016E-002
 Born           2   8.0086897497928425E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9904637841705695     
 Born           1   3.2884552740569749E-002
 Born           2   7.4545417218712973E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9873539854265436     
 Born           1   3.2884552740548197E-002
 Born           2   7.4545417216739888E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5966358233821580     
 Born           1   3.2884552740561332E-002
 Born           2   7.4545417223609284E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9968903500767454     
 Born           1   3.4172767441372202E-002
 Born           2   8.0086897499464672E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.740842910692116     
 Born           1   2.5250296750360710E-002
 Born           2   4.4430605309001991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.859947879270429     
 Born           1   3.3515816780084307E-002
 Born           2   7.9445390425457137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8996461994232181     
 Born           1   3.2239617685053956E-002
 Born           2   7.3922010157325056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5178734127360674     
 Born           1   3.2239617685051042E-002
 Born           2   7.3922010145926798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8056288162439023     
 Born           1   3.2239617685058022E-002
 Born           2   7.3922010153578283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9059827830118610     
 Born           1   3.3515816780097969E-002
 Born           2   7.9445390416554577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0310567955437344     
 Born           1   3.2239617685047274E-002
 Born           2   7.3922010157897257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8056288162408940     
 Born           1   3.2239617685049189E-002
 Born           2   7.3922010153940637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0311501521934021     
 Born           1   3.3515816780089989E-002
 Born           2   7.9445390420098061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8996461994236178     
 Born           1   3.2239617685051812E-002
 Born           2   7.3922010159339558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8056288162442611     
 Born           1   3.2239617685045775E-002
 Born           2   7.3922010157935746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5178734127356908     
 Born           1   3.2239617685058924E-002
 Born           2   7.3922010142446156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9059827830119032     
 Born           1   3.3515816780087158E-002
 Born           2   7.9445390418898392E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   706.19225196152092     
 Born           1   2.5250296750360710E-002
 Born           2   4.4430605309001991E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.859947879270429     
 Born           1   3.3515816780084307E-002
 Born           2   7.9445390425457137E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8996461994232181     
 Born           1   3.2239617685053956E-002
 Born           2   7.3922010157325056E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5178734127360674     
 Born           1   3.2239617685051042E-002
 Born           2   7.3922010145926798E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8056288162439023     
 Born           1   3.2239617685058022E-002
 Born           2   7.3922010153578283E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9059827830118610     
 Born           1   3.3515816780097969E-002
 Born           2   7.9445390416554577E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0310567955437344     
 Born           1   3.2239617685047274E-002
 Born           2   7.3922010157897257E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8056288162408940     
 Born           1   3.2239617685049189E-002
 Born           2   7.3922010153940637E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0311501521934021     
 Born           1   3.3515816780089989E-002
 Born           2   7.9445390420098061E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8996461994236178     
 Born           1   3.2239617685051812E-002
 Born           2   7.3922010159339558E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8056288162442611     
 Born           1   3.2239617685045775E-002
 Born           2   7.3922010157935746E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5178734127356908     
 Born           1   3.2239617685058924E-002
 Born           2   7.3922010142446156E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9059827830119032     
 Born           1   3.3515816780087158E-002
 Born           2   7.9445390418898392E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   55.242590837890162     
 Born           1   2.4500785561165486E-002
 Born           2   4.3531569141560249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.602520789325210     
 Born           1   3.2679099319432567E-002
 Born           2   7.8246186292780175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7985683561299037     
 Born           1   3.1423673979768051E-002
 Born           2   7.2783419665373454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4301855335978537     
 Born           1   3.1423673979764838E-002
 Born           2   7.2783419664939705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6033428848602824     
 Born           1   3.1423673979778376E-002
 Born           2   7.2783419658428014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8047747104544838     
 Born           1   3.2679099319429521E-002
 Born           2   7.8246186294126470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8557852581843113     
 Born           1   3.1423673979759439E-002
 Born           2   7.2783419664944503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6033428848573621     
 Born           1   3.1423673979772963E-002
 Born           2   7.2783419656362067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8558769242985633     
 Born           1   3.2679099319434621E-002
 Born           2   7.8246186291695648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7985683561302728     
 Born           1   3.1423673979770902E-002
 Born           2   7.2783419665959777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6033428848606324     
 Born           1   3.1423673979762819E-002
 Born           2   7.2783419657194382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4301855335974727     
 Born           1   3.1423673979774906E-002
 Born           2   7.2783419664862063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8047747104545286     
 Born           1   3.2679099319437271E-002
 Born           2   7.8246186289618872E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   667.66563525367508     
 Born           1   2.4500785561165486E-002
 Born           2   4.3531569141560249E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.602520789325210     
 Born           1   3.2679099319432567E-002
 Born           2   7.8246186292780175E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7985683561299037     
 Born           1   3.1423673979768051E-002
 Born           2   7.2783419665373454E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4301855335978537     
 Born           1   3.1423673979764838E-002
 Born           2   7.2783419664939705E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6033428848602824     
 Born           1   3.1423673979778376E-002
 Born           2   7.2783419658428014E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8047747104544838     
 Born           1   3.2679099319429521E-002
 Born           2   7.8246186294126470E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8557852581843113     
 Born           1   3.1423673979759439E-002
 Born           2   7.2783419664944503E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6033428848573621     
 Born           1   3.1423673979772963E-002
 Born           2   7.2783419656362067E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8558769242985633     
 Born           1   3.2679099319434621E-002
 Born           2   7.8246186291695648E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7985683561302728     
 Born           1   3.1423673979770902E-002
 Born           2   7.2783419665959777E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6033428848606324     
 Born           1   3.1423673979762819E-002
 Born           2   7.2783419657194382E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4301855335974727     
 Born           1   3.1423673979774906E-002
 Born           2   7.2783419664862063E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8047747104545286     
 Born           1   3.2679099319437271E-002
 Born           2   7.8246186289618872E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   47.153281277915234     
 Born           1   2.3749461036877351E-002
 Born           2   4.2545256673313422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.282391646408518     
 Born           1   3.1807012128742637E-002
 Born           2   7.6810139682352278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7003345732299229     
 Born           1   3.0575902696055750E-002
 Born           2   7.1428835500043493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3449497340463061     
 Born           1   3.0575902696048624E-002
 Born           2   7.1428835492736120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4067318820139461     
 Born           1   3.0575902696053640E-002
 Born           2   7.1428835499012566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7063975036303334     
 Born           1   3.1807012128742505E-002
 Born           2   7.6810139683424080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6854259745353000     
 Born           1   3.0575902696035558E-002
 Born           2   7.1428835496515066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4067318820111065     
 Born           1   3.0575902696035374E-002
 Born           2   7.1428835495912141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6855157069333666     
 Born           1   3.1807012128754621E-002
 Born           2   7.6810139673505161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7003345732302781     
 Born           1   3.0575902696053352E-002
 Born           2   7.1428835496955144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4067318820142836     
 Born           1   3.0575902696036751E-002
 Born           2   7.1428835498939261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3449497340459269     
 Born           1   3.0575902696045248E-002
 Born           2   7.1428835506306672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7063975036303800     
 Born           1   3.1807012128746259E-002
 Born           2   7.6810139678950323E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   634.13935206257327     
 Born           1   2.3749461036877351E-002
 Born           2   4.2545256673313422E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.282391646408518     
 Born           1   3.1807012128742637E-002
 Born           2   7.6810139682352278E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7003345732299229     
 Born           1   3.0575902696055750E-002
 Born           2   7.1428835500043493E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3449497340463061     
 Born           1   3.0575902696048624E-002
 Born           2   7.1428835492736120E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4067318820139461     
 Born           1   3.0575902696053640E-002
 Born           2   7.1428835499012566E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7063975036303334     
 Born           1   3.1807012128742505E-002
 Born           2   7.6810139683424080E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6854259745353000     
 Born           1   3.0575902696035558E-002
 Born           2   7.1428835496515066E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4067318820111065     
 Born           1   3.0575902696035374E-002
 Born           2   7.1428835495912141E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6855157069333666     
 Born           1   3.1807012128754621E-002
 Born           2   7.6810139673505161E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7003345732302781     
 Born           1   3.0575902696053352E-002
 Born           2   7.1428835496955144E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4067318820142836     
 Born           1   3.0575902696036751E-002
 Born           2   7.1428835498939261E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3449497340459269     
 Born           1   3.0575902696045248E-002
 Born           2   7.1428835506306672E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7063975036303800     
 Born           1   3.1807012128746259E-002
 Born           2   7.6810139678950323E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   38.303953099521628     
 Born           1   2.3092940179503162E-002
 Born           2   4.1640394782680479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9698824211973029     
 Born           1   3.1026820878903141E-002
 Born           2   7.5434002915091247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6159562210533909     
 Born           1   2.9818773484059903E-002
 Born           2   7.0134551690368942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2717279772583727     
 Born           1   2.9818773484051066E-002
 Born           2   7.0134551697057412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2378430230241451     
 Born           1   2.9818773484068261E-002
 Born           2   7.0134551691567446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6218870071520373     
 Born           1   3.1026820878900609E-002
 Born           2   7.5434002915691746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5390847679449839     
 Born           1   2.9818773484046067E-002
 Born           2   7.0134551689287437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2378430230213766     
 Born           1   2.9818773484046653E-002
 Born           2   7.0134551691210419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5391726850959939     
 Born           1   3.1026820878898399E-002
 Born           2   7.5434002915222557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6159562210537199     
 Born           1   2.9818773484053467E-002
 Born           2   7.0134551697309462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2378430230244648     
 Born           1   2.9818773484058505E-002
 Born           2   7.0134551681240922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2717279772579984     
 Born           1   2.9818773484065825E-002
 Born           2   7.0134551681888936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6218870071520870     
 Born           1   3.1026820878901053E-002
 Born           2   7.5434002922069186E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   607.47924242733848     
 Born           1   2.3092940179503162E-002
 Born           2   4.1640394782680479E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9698824211973029     
 Born           1   3.1026820878903141E-002
 Born           2   7.5434002915091247E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6159562210533909     
 Born           1   2.9818773484059903E-002
 Born           2   7.0134551690368942E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2717279772583727     
 Born           1   2.9818773484051066E-002
 Born           2   7.0134551697057412E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2378430230241451     
 Born           1   2.9818773484068261E-002
 Born           2   7.0134551691567446E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6218870071520373     
 Born           1   3.1026820878900609E-002
 Born           2   7.5434002915691746E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5390847679449839     
 Born           1   2.9818773484046067E-002
 Born           2   7.0134551689287437E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2378430230213766     
 Born           1   2.9818773484046653E-002
 Born           2   7.0134551691210419E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5391726850959939     
 Born           1   3.1026820878898399E-002
 Born           2   7.5434002915222557E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6159562210537199     
 Born           1   2.9818773484053467E-002
 Born           2   7.0134551697309462E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2378430230244648     
 Born           1   2.9818773484058505E-002
 Born           2   7.0134551681240922E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2717279772579984     
 Born           1   2.9818773484065825E-002
 Born           2   7.0134551681888936E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6218870071520870     
 Born           1   3.1026820878901053E-002
 Born           2   7.5434002922069186E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   29.274262089719560     
 Born           1   2.2600314005287704E-002
 Born           2   4.0942195165707226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7223380101818382     
 Born           1   3.0432821644498963E-002
 Born           2   7.4346052432540808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5532619427688927     
 Born           1   2.9242908607776154E-002
 Born           2   6.9112867184493117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2173194651267423     
 Born           1   2.9242908607757818E-002
 Born           2   6.9112867183791869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1123521344674669     
 Born           1   2.9242908607780501E-002
 Born           2   6.9112867175245726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5590904041819957     
 Born           1   3.0432821644505472E-002
 Born           2   7.4346052433476990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4303464502817835     
 Born           1   2.9242908607760045E-002
 Born           2   6.9112867179090687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1123521344647758     
 Born           1   2.9242908607768018E-002
 Born           2   6.9112867177155169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4304329473449080     
 Born           1   3.0432821644490772E-002
 Born           2   7.4346052440227978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5532619427692196     
 Born           1   2.9242908607779700E-002
 Born           2   6.9112867177227919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1123521344677858     
 Born           1   2.9242908607757277E-002
 Born           2   6.9112867185860852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2173194651263666     
 Born           1   2.9242908607776261E-002
 Born           2   6.9112867179444909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5590904041820504     
 Born           1   3.0432821644495279E-002
 Born           2   7.4346052438537002E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   588.68499760675400     
 Born           1   2.2600314005287704E-002
 Born           2   4.0942195165707226E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7223380101818382     
 Born           1   3.0432821644498963E-002
 Born           2   7.4346052432540808E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5532619427688927     
 Born           1   2.9242908607776154E-002
 Born           2   6.9112867184493117E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2173194651267423     
 Born           1   2.9242908607757818E-002
 Born           2   6.9112867183791869E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1123521344674669     
 Born           1   2.9242908607780501E-002
 Born           2   6.9112867175245726E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5590904041819957     
 Born           1   3.0432821644505472E-002
 Born           2   7.4346052433476990E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4303464502817835     
 Born           1   2.9242908607760045E-002
 Born           2   6.9112867179090687E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1123521344647758     
 Born           1   2.9242908607768018E-002
 Born           2   6.9112867177155169E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4304329473449080     
 Born           1   3.0432821644490772E-002
 Born           2   7.4346052440227978E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5532619427692196     
 Born           1   2.9242908607779700E-002
 Born           2   6.9112867177227919E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1123521344677858     
 Born           1   2.9242908607757277E-002
 Born           2   6.9112867185860852E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2173194651263666     
 Born           1   2.9242908607776261E-002
 Born           2   6.9112867179444909E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5590904041820504     
 Born           1   3.0432821644495279E-002
 Born           2   7.4346052438537002E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   20.369970917955875     
 Born           1   2.2314115330758333E-002
 Born           2   4.0530328247927205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5747473825758806     
 Born           1   3.0084845378034436E-002
 Born           2   7.3695785367170242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5170331509376629     
 Born           1   2.8905740988707542E-002
 Born           2   6.8502687588784807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1858774817640265     
 Born           1   2.8905740988694091E-002
 Born           2   6.8502687586067444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0398340426906660     
 Born           1   2.8905740988707081E-002
 Born           2   6.8502687596280941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5228011083474313     
 Born           1   3.0084845378032049E-002
 Born           2   7.3695785363491896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3675088571910905     
 Born           1   2.8905740988694448E-002
 Born           2   6.8502687584946705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0398340426879864     
 Born           1   2.8905740988692020E-002
 Born           2   6.8502687587375778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3675945099605240     
 Born           1   3.0084845378037246E-002
 Born           2   7.3695785365685386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5170331509379840     
 Born           1   2.8905740988705426E-002
 Born           2   6.8502687585764437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0398340426909733     
 Born           1   2.8905740988696513E-002
 Born           2   6.8502687581063892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1858774817636490     
 Born           1   2.8905740988711282E-002
 Born           2   6.8502687584811613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5228011083474797     
 Born           1   3.0084845378038849E-002
 Born           2   7.3695785359379070E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   578.16814011085103     
 Born           1   2.2314115330758333E-002
 Born           2   4.0530328247927205E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5747473825758806     
 Born           1   3.0084845378034436E-002
 Born           2   7.3695785367170242E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5170331509376629     
 Born           1   2.8905740988707542E-002
 Born           2   6.8502687588784807E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1858774817640265     
 Born           1   2.8905740988694091E-002
 Born           2   6.8502687586067444E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0398340426906660     
 Born           1   2.8905740988707081E-002
 Born           2   6.8502687596280941E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5228011083474313     
 Born           1   3.0084845378032049E-002
 Born           2   7.3695785363491896E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3675088571910905     
 Born           1   2.8905740988694448E-002
 Born           2   6.8502687584946705E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0398340426879864     
 Born           1   2.8905740988692020E-002
 Born           2   6.8502687587375778E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3675945099605240     
 Born           1   3.0084845378037246E-002
 Born           2   7.3695785365685386E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5170331509379840     
 Born           1   2.8905740988705426E-002
 Born           2   6.8502687585764437E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0398340426909733     
 Born           1   2.8905740988696513E-002
 Born           2   6.8502687581063892E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1858774817636490     
 Born           1   2.8905740988711282E-002
 Born           2   6.8502687584811613E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5228011083474797     
 Born           1   3.0084845378038849E-002
 Born           2   7.3695785359379070E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.973533237939058     
 Born           1   2.1179355800893550E-002
 Born           2   3.8860610645920884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9711965496993287     
 Born           1   2.8687535230552570E-002
 Born           2   7.1008800068230208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3744960599320333     
 Born           1   2.7552920869683258E-002
 Born           2   6.5984106253786501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0621659422738414     
 Born           1   2.7552920869674737E-002
 Born           2   6.5984106253447241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7545135235682272     
 Born           1   2.7552920869691182E-002
 Born           2   6.5984106244172487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3800176958986534     
 Born           1   2.8687535230552022E-002
 Born           2   7.1008800061873843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1202735921646783     
 Born           1   2.7552920869677238E-002
 Born           2   6.5984106246554547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7545135235656879     
 Born           1   2.7552920869675313E-002
 Born           2   6.5984106245714643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1203557806081053     
 Born           1   2.8687535230550499E-002
 Born           2   7.1008800067778245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3744960599323393     
 Born           1   2.7552920869696063E-002
 Born           2   6.5984106244330130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7545135235685203     
 Born           1   2.7552920869681911E-002
 Born           2   6.5984106244745949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0621659422734755     
 Born           1   2.7552920869689197E-002
 Born           2   6.5984106250326649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3800176958987160     
 Born           1   2.8687535230552518E-002
 Born           2   7.1008800069420567E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   538.91623303709719     
 Born           1   2.1179355800893550E-002
 Born           2   3.8860610645920884E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9711965496993287     
 Born           1   2.8687535230552570E-002
 Born           2   7.1008800068230208E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3744960599320333     
 Born           1   2.7552920869683258E-002
 Born           2   6.5984106253786501E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0621659422738414     
 Born           1   2.7552920869674737E-002
 Born           2   6.5984106253447241E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7545135235682272     
 Born           1   2.7552920869691182E-002
 Born           2   6.5984106244172487E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3800176958986534     
 Born           1   2.8687535230552022E-002
 Born           2   7.1008800061873843E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1202735921646783     
 Born           1   2.7552920869677238E-002
 Born           2   6.5984106246554547E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7545135235656879     
 Born           1   2.7552920869675313E-002
 Born           2   6.5984106245714643E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1203557806081053     
 Born           1   2.8687535230550499E-002
 Born           2   7.1008800067778245E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3744960599323393     
 Born           1   2.7552920869696063E-002
 Born           2   6.5984106244330130E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7545135235685203     
 Born           1   2.7552920869681911E-002
 Born           2   6.5984106244745949E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0621659422734755     
 Born           1   2.7552920869689197E-002
 Born           2   6.5984106250326649E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3800176958987160     
 Born           1   2.8687535230552518E-002
 Born           2   7.1008800069420567E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.88913347932117     
 Born           1   1.7248417443108822E-002
 Born           2   3.2771523031880225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8250625822812054     
 Born           1   2.3692405056880781E-002
 Born           2   6.0774977178144002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8898361813019231     
 Born           1   2.2725896889304757E-002
 Born           2   5.6413784741744917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6414510357213457     
 Born           1   2.2725896889293967E-002
 Born           2   5.6413784738842616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7842826694283351     
 Born           1   2.2725896889307370E-002
 Born           2   5.6413784742476950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8944467739674375     
 Born           1   2.3692405056880233E-002
 Born           2   6.0774977174619729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2795299408090473     
 Born           1   2.2725896889298179E-002
 Born           2   5.6413784738420787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7842826694262572     
 Born           1   2.2725896889296576E-002
 Born           2   5.6413784738906218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2795990839407314     
 Born           1   2.3692405056885454E-002
 Born           2   6.0774977172865625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8898361813021509     
 Born           1   2.2725896889309923E-002
 Born           2   5.6413784736634720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7842826694285518     
 Born           1   2.2725896889297451E-002
 Born           2   5.6413784736655496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6414510357210184     
 Born           1   2.2725896889305746E-002
 Born           2   5.6413784741215284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8944467739674860     
 Born           1   2.3692405056880854E-002
 Born           2   6.0774977175716155E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.66823065750793     
 Born           1   1.7248417443108822E-002
 Born           2   3.2771523031880225E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8250625822812054     
 Born           1   2.3692405056880781E-002
 Born           2   6.0774977178144002E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8898361813019231     
 Born           1   2.2725896889304757E-002
 Born           2   5.6413784741744917E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6414510357213457     
 Born           1   2.2725896889293967E-002
 Born           2   5.6413784738842616E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7842826694283351     
 Born           1   2.2725896889307370E-002
 Born           2   5.6413784742476950E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8944467739674375     
 Born           1   2.3692405056880233E-002
 Born           2   6.0774977174619729E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2795299408090473     
 Born           1   2.2725896889298179E-002
 Born           2   5.6413784738420787E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7842826694262572     
 Born           1   2.2725896889296576E-002
 Born           2   5.6413784738906218E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2795990839407314     
 Born           1   2.3692405056885454E-002
 Born           2   6.0774977172865625E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8898361813021509     
 Born           1   2.2725896889309923E-002
 Born           2   5.6413784736634720E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7842826694285518     
 Born           1   2.2725896889297451E-002
 Born           2   5.6413784736655496E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6414510357210184     
 Born           1   2.2725896889305746E-002
 Born           2   5.6413784741215284E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8944467739674860     
 Born           1   2.3692405056880854E-002
 Born           2   6.0774977175716155E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.999633233757635     
 Born           1   1.3608904901167366E-002
 Born           2   2.6856812670282240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9631221671705132     
 Born           1   1.8927442838403218E-002
 Born           2   5.0457573875467134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4510442088680355     
 Born           1   1.8129464885328052E-002
 Born           2   4.6783431609503707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2604809284088885     
 Born           1   1.8129464885319219E-002
 Born           2   4.6783431607058926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9057947840708862     
 Born           1   1.8129464885330893E-002
 Born           2   4.6783431602230486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4547509238350449     
 Born           1   1.8927442838403499E-002
 Born           2   5.0457573876210456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5182622690155623     
 Born           1   1.8129464885317224E-002
 Born           2   4.6783431605123897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9057947840692600     
 Born           1   1.8129464885324423E-002
 Born           2   4.6783431601040446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5183182387258638     
 Born           1   1.8927442838404040E-002
 Born           2   5.0457573873316978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4510442088682038     
 Born           1   1.8129464885327198E-002
 Born           2   4.6783431604199797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9057947840710510     
 Born           1   1.8129464885319739E-002
 Born           2   4.6783431604043022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2604809284086111     
 Born           1   1.8129464885331237E-002
 Born           2   4.6783431608158775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4547509238350793     
 Born           1   1.8927442838401962E-002
 Born           2   5.0457573874839002E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.76689929110853     
 Born           1   1.3608904901167366E-002
 Born           2   2.6856812670282240E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9631221671705132     
 Born           1   1.8927442838403218E-002
 Born           2   5.0457573875467134E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4510442088680355     
 Born           1   1.8129464885328052E-002
 Born           2   4.6783431609503707E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2604809284088885     
 Born           1   1.8129464885319219E-002
 Born           2   4.6783431607058926E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9057947840708862     
 Born           1   1.8129464885330893E-002
 Born           2   4.6783431602230486E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4547509238350449     
 Born           1   1.8927442838403499E-002
 Born           2   5.0457573876210456E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5182622690155623     
 Born           1   1.8129464885317224E-002
 Born           2   4.6783431605123897E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9057947840692600     
 Born           1   1.8129464885324423E-002
 Born           2   4.6783431601040446E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5183182387258638     
 Born           1   1.8927442838404040E-002
 Born           2   5.0457573873316978E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4510442088682038     
 Born           1   1.8129464885327198E-002
 Born           2   4.6783431604199797E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9057947840710510     
 Born           1   1.8129464885319739E-002
 Born           2   4.6783431604043022E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2604809284086111     
 Born           1   1.8129464885331237E-002
 Born           2   4.6783431608158775E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4547509238350793     
 Born           1   1.8927442838401962E-002
 Born           2   5.0457573874839002E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.867364551823496     
 Born           1   1.3243300935554566E-002
 Born           2   2.6566379225019282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1197761622277982     
 Born           1   1.8538534394192216E-002
 Born           2   5.0165794793346844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3886808250903853     
 Born           1   1.7745077762781416E-002
 Born           2   4.6495418171482638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2064242887438161     
 Born           1   1.7745077762774689E-002
 Born           2   4.6495418172320347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7810377942356679     
 Born           1   1.7745077762784944E-002
 Born           2   4.6495418171237920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3923573184659859     
 Born           1   1.8538534394191508E-002
 Born           2   5.0165794796451105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4101802592578205     
 Born           1   1.7745077762775823E-002
 Born           2   4.6495418172943004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7810377942340785     
 Born           1   1.7745077762776618E-002
 Born           2   4.6495418172429343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4102360574737816     
 Born           1   1.8538534394190204E-002
 Born           2   5.0165794798097466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3886808250905529     
 Born           1   1.7745077762786166E-002
 Born           2   4.6495418172050563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7810377942358273     
 Born           1   1.7745077762775816E-002
 Born           2   4.6495418168904324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2064242887435381     
 Born           1   1.7745077762784181E-002
 Born           2   4.6495418171542561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3923573184660196     
 Born           1   1.8538534394185627E-002
 Born           2   5.0165794797705039E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.31486367457103     
 Born           1   1.3243300935554566E-002
 Born           2   2.6566379225019282E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1197761622277982     
 Born           1   1.8538534394192216E-002
 Born           2   5.0165794793346844E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3886808250903853     
 Born           1   1.7745077762781416E-002
 Born           2   4.6495418171482638E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2064242887438161     
 Born           1   1.7745077762774689E-002
 Born           2   4.6495418172320347E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7810377942356679     
 Born           1   1.7745077762784944E-002
 Born           2   4.6495418171237920E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3923573184659859     
 Born           1   1.8538534394191508E-002
 Born           2   5.0165794796451105E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4101802592578205     
 Born           1   1.7745077762775823E-002
 Born           2   4.6495418172943004E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7810377942340785     
 Born           1   1.7745077762776618E-002
 Born           2   4.6495418172429343E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4102360574737816     
 Born           1   1.8538534394190204E-002
 Born           2   5.0165794798097466E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3886808250905529     
 Born           1   1.7745077762786166E-002
 Born           2   4.6495418172050563E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7810377942358273     
 Born           1   1.7745077762775816E-002
 Born           2   4.6495418168904324E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2064242887435381     
 Born           1   1.7745077762784181E-002
 Born           2   4.6495418171542561E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3923573184660196     
 Born           1   1.8538534394185627E-002
 Born           2   5.0165794797705039E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.191223198885631     
 Born           1   1.4055676962806915E-002
 Born           2   2.8577678938840604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2887647116692245     
 Born           1   1.9823589901526120E-002
 Born           2   5.4213535503314100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4456357711361607     
 Born           1   1.8963641304450749E-002
 Born           2   5.0237331921398421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2560832840407745     
 Born           1   1.8963641304444608E-002
 Born           2   5.0237331917975344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8952966121876189     
 Born           1   1.8963641304452657E-002
 Born           2   5.0237331918796884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4496611470657692     
 Born           1   1.9823589901525437E-002
 Born           2   5.4213535500802343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5092594735954168     
 Born           1   1.8963641304443744E-002
 Born           2   5.0237331919246984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8952966121859318     
 Born           1   1.8963641304444587E-002
 Born           2   5.0237331920678876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5093209892261550     
 Born           1   1.9823589901520458E-002
 Born           2   5.4213535498553490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4456357711363210     
 Born           1   1.8963641304456550E-002
 Born           2   5.0237331917641958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8952966121878023     
 Born           1   1.8963641304446235E-002
 Born           2   5.0237331920731548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2560832840404572     
 Born           1   1.8963641304456973E-002
 Born           2   5.0237331916285825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4496611470658185     
 Born           1   1.9823589901522783E-002
 Born           2   5.4213535500703761E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.15782111587794     
 Born           1   1.4055676962806915E-002
 Born           2   2.8577678938840604E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2887647116692245     
 Born           1   1.9823589901526120E-002
 Born           2   5.4213535503314100E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4456357711361607     
 Born           1   1.8963641304450749E-002
 Born           2   5.0237331921398421E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2560832840407745     
 Born           1   1.8963641304444608E-002
 Born           2   5.0237331917975344E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8952966121876189     
 Born           1   1.8963641304452657E-002
 Born           2   5.0237331918796884E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4496611470657692     
 Born           1   1.9823589901525437E-002
 Born           2   5.4213535500802343E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5092594735954168     
 Born           1   1.8963641304443744E-002
 Born           2   5.0237331919246984E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8952966121859318     
 Born           1   1.8963641304444587E-002
 Born           2   5.0237331920678876E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5093209892261550     
 Born           1   1.9823589901520458E-002
 Born           2   5.4213535498553490E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4456357711363210     
 Born           1   1.8963641304456550E-002
 Born           2   5.0237331917641958E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8952966121878023     
 Born           1   1.8963641304446235E-002
 Born           2   5.0237331920731548E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2560832840404572     
 Born           1   1.8963641304456973E-002
 Born           2   5.0237331916285825E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4496611470658185     
 Born           1   1.9823589901522783E-002
 Born           2   5.4213535500703761E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.606393268285558     
 Born           1   1.4933928071106469E-002
 Born           2   3.0722527248431351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6633984836310622     
 Born           1   2.1217262222450742E-002
 Born           2   5.8556872049627056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5093385860520068     
 Born           1   2.0286043720171482E-002
 Born           2   5.4253322315679101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3116154318301745     
 Born           1   2.0286043720157410E-002
 Born           2   5.4253322321613326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0230811111734615     
 Born           1   2.0286043720168283E-002
 Born           2   5.4253322316587059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5137427725395942     
 Born           1   2.1217262222445962E-002
 Born           2   5.8556872051657387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6200643113047550     
 Born           1   2.0286043720157142E-002
 Born           2   5.4253322323448534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0230811111716593     
 Born           1   2.0286043720156598E-002
 Born           2   5.4253322324142336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6201320238198824     
 Born           1   2.1217262222450326E-002
 Born           2   5.8556872049151559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5093385860521735     
 Born           1   2.0286043720169938E-002
 Born           2   5.4253322321604225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0230811111736533     
 Born           1   2.0286043720158988E-002
 Born           2   5.4253322322908548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3116154318298168     
 Born           1   2.0286043720175548E-002
 Born           2   5.4253322319260627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5137427725396526     
 Born           1   2.1217262222440459E-002
 Born           2   5.8556872054036472E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.01911545603213     
 Born           1   1.4933928071106469E-002
 Born           2   3.0722527248431351E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6633984836310622     
 Born           1   2.1217262222450742E-002
 Born           2   5.8556872049627056E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5093385860520068     
 Born           1   2.0286043720171482E-002
 Born           2   5.4253322315679101E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3116154318301745     
 Born           1   2.0286043720157410E-002
 Born           2   5.4253322321613326E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0230811111734615     
 Born           1   2.0286043720168283E-002
 Born           2   5.4253322316587059E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5137427725395942     
 Born           1   2.1217262222445962E-002
 Born           2   5.8556872051657387E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6200643113047550     
 Born           1   2.0286043720157142E-002
 Born           2   5.4253322323448534E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0230811111716593     
 Born           1   2.0286043720156598E-002
 Born           2   5.4253322324142336E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6201320238198824     
 Born           1   2.1217262222450326E-002
 Born           2   5.8556872049151559E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5093385860521735     
 Born           1   2.0286043720169938E-002
 Born           2   5.4253322321604225E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0230811111736533     
 Born           1   2.0286043720158988E-002
 Born           2   5.4253322322908548E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3116154318298168     
 Born           1   2.0286043720175548E-002
 Born           2   5.4253322319260627E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5137427725396526     
 Born           1   2.1217262222440459E-002
 Born           2   5.8556872054036472E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.771003774549243     
 Born           1   1.5834903010106274E-002
 Born           2   3.2897088248796854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2010463876830109     
 Born           1   2.2654308637187551E-002
 Born           2   6.2994901338560158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5768937113628578     
 Born           1   2.1650359988179033E-002
 Born           2   5.8357578566245000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3704954169047112     
 Born           1   2.1650359988174855E-002
 Born           2   5.8357578558389454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1585816829239621     
 Born           1   2.1650359988182755E-002
 Born           2   5.8357578559622225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5816881487318735     
 Born           1   2.2654308637191343E-002
 Born           2   6.2994901339520938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7375567992729986     
 Born           1   2.1650359988178020E-002
 Born           2   5.8357578558492913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1585816829220241     
 Born           1   2.1650359988175456E-002
 Born           2   5.8357578561388133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7376308843488779     
 Born           1   2.2654308637191561E-002
 Born           2   6.2994901338655148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5768937113630306     
 Born           1   2.1650359988187439E-002
 Born           2   5.8357578561896156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1585816829241691     
 Born           1   2.1650359988173457E-002
 Born           2   5.8357578561400432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3704954169043204     
 Born           1   2.1650359988183682E-002
 Born           2   5.8357578561204076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5816881487319374     
 Born           1   2.2654308637188286E-002
 Born           2   6.2994901340307852E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.79714546987356     
 Born           1   1.5834903010106274E-002
 Born           2   3.2897088248796854E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2010463876830109     
 Born           1   2.2654308637187551E-002
 Born           2   6.2994901338560158E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5768937113628578     
 Born           1   2.1650359988179033E-002
 Born           2   5.8357578566245000E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3704954169047112     
 Born           1   2.1650359988174855E-002
 Born           2   5.8357578558389454E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1585816829239621     
 Born           1   2.1650359988182755E-002
 Born           2   5.8357578559622225E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5816881487318735     
 Born           1   2.2654308637191343E-002
 Born           2   6.2994901339520938E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7375567992729986     
 Born           1   2.1650359988178020E-002
 Born           2   5.8357578558492913E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1585816829220241     
 Born           1   2.1650359988175456E-002
 Born           2   5.8357578561388133E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7376308843488779     
 Born           1   2.2654308637191561E-002
 Born           2   6.2994901338655148E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5768937113630306     
 Born           1   2.1650359988187439E-002
 Born           2   5.8357578561896156E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1585816829241691     
 Born           1   2.1650359988173457E-002
 Born           2   5.8357578561400432E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3704954169043204     
 Born           1   2.1650359988183682E-002
 Born           2   5.8357578561204076E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5816881487319374     
 Born           1   2.2654308637188286E-002
 Born           2   6.2994901340307852E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.335649898875729     
 Born           1   1.6681450027764444E-002
 Born           2   3.4920473594439975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.779424634417502     
 Born           1   2.4013716694425636E-002
 Born           2   6.7162033928435384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6423913286745702     
 Born           1   2.2941568372598271E-002
 Born           2   6.2211860284128607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4275728947481519     
 Born           1   2.2941568372585236E-002
 Born           2   6.2211860287210031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2899451621751439     
 Born           1   2.2941568372599801E-002
 Born           2   6.2211860290297040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6475539374613861     
 Born           1   2.4013716694421140E-002
 Born           2   6.7162033920024997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8514592519666526     
 Born           1   2.2941568372589118E-002
 Born           2   6.2211860281071211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2899451621731042     
 Born           1   2.2941568372588227E-002
 Born           2   6.2211860287993462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8515393384934642     
 Born           1   2.4013716694418159E-002
 Born           2   6.7162033918667725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6423913286747325     
 Born           1   2.2941568372597969E-002
 Born           2   6.2211860290258428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2899451621753819     
 Born           1   2.2941568372583699E-002
 Born           2   6.2211860294121021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4275728947477053     
 Born           1   2.2941568372601778E-002
 Born           2   6.2211860286251339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6475539374614609     
 Born           1   2.4013716694419360E-002
 Born           2   6.7162033920858545E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.52387251275593     
 Born           1   1.6681450027764444E-002
 Born           2   3.4920473594439975E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.779424634417502     
 Born           1   2.4013716694425636E-002
 Born           2   6.7162033928435384E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6423913286745702     
 Born           1   2.2941568372598271E-002
 Born           2   6.2211860284128607E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4275728947481519     
 Born           1   2.2941568372585236E-002
 Born           2   6.2211860287210031E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2899451621751439     
 Born           1   2.2941568372599801E-002
 Born           2   6.2211860290297040E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6475539374613861     
 Born           1   2.4013716694421140E-002
 Born           2   6.7162033920024997E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8514592519666526     
 Born           1   2.2941568372589118E-002
 Born           2   6.2211860281071211E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2899451621731042     
 Born           1   2.2941568372588227E-002
 Born           2   6.2211860287993462E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8515393384934642     
 Born           1   2.4013716694418159E-002
 Born           2   6.7162033918667725E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6423913286747325     
 Born           1   2.2941568372597969E-002
 Born           2   6.2211860290258428E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2899451621753819     
 Born           1   2.2941568372583699E-002
 Born           2   6.2211860294121021E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4275728947477053     
 Born           1   2.2941568372601778E-002
 Born           2   6.2211860286251339E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6475539374614609     
 Born           1   2.4013716694419360E-002
 Born           2   6.7162033920858545E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.566064006454283     
 Born           1   1.7362662060681461E-002
 Born           2   3.6536129125282804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.175173403203344     
 Born           1   2.5116274218620237E-002
 Born           2   7.0521972555382770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6966442495425149     
 Born           1   2.3989206442732811E-002
 Born           2   6.5319897711630878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4748443488348104     
 Born           1   2.3989206442715520E-002
 Born           2   6.5319897723955370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3987483916524948     
 Born           1   2.3989206442725369E-002
 Born           2   6.5319897717584923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7021041835314965     
 Born           1   2.5116274218627738E-002
 Born           2   7.0521972552298255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9457981385059933     
 Born           1   2.3989206442713087E-002
 Born           2   6.5319897717928100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3987483916503844     
 Born           1   2.3989206442718559E-002
 Born           2   6.5319897716430370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9458830635041506     
 Born           1   2.5116274218635163E-002
 Born           2   7.0521972541525880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6966442495426826     
 Born           1   2.3989206442724127E-002
 Born           2   6.5319897715460687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3987483916527261     
 Born           1   2.3989206442707588E-002
 Born           2   6.5319897723765702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4748443488343206     
 Born           1   2.3989206442735781E-002
 Born           2   6.5319897718547546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7021041835315607     
 Born           1   2.5116274218631211E-002
 Born           2   7.0521972541880671E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.60201938077677     
 Born           1   1.7362662060681461E-002
 Born           2   3.6536129125282804E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.175173403203344     
 Born           1   2.5116274218620237E-002
 Born           2   7.0521972555382770E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6966442495425149     
 Born           1   2.3989206442732811E-002
 Born           2   6.5319897711630878E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4748443488348104     
 Born           1   2.3989206442715520E-002
 Born           2   6.5319897723955370E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3987483916524948     
 Born           1   2.3989206442725369E-002
 Born           2   6.5319897717584923E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7021041835314965     
 Born           1   2.5116274218627738E-002
 Born           2   7.0521972552298255E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9457981385059933     
 Born           1   2.3989206442713087E-002
 Born           2   6.5319897717928100E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3987483916503844     
 Born           1   2.3989206442718559E-002
 Born           2   6.5319897716430370E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9458830635041506     
 Born           1   2.5116274218635163E-002
 Born           2   7.0521972541525880E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6966442495426826     
 Born           1   2.3989206442724127E-002
 Born           2   6.5319897715460687E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3987483916527261     
 Born           1   2.3989206442707588E-002
 Born           2   6.5319897723765702E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4748443488343206     
 Born           1   2.3989206442735781E-002
 Born           2   6.5319897718547546E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7021041835315607     
 Born           1   2.5116274218631211E-002
 Born           2   7.0521972541880671E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.371193634967796     
 Born           1   1.7755908076066411E-002
 Born           2   3.7462657148082581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.098232302132015     
 Born           1   2.5758823423582232E-002
 Born           2   7.2470130916063867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7289245411055847     
 Born           1   2.4599952856970350E-002
 Born           2   6.7122162782410447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5029662625247029     
 Born           1   2.4599952856957152E-002
 Born           2   6.7122162790832056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4634810178967910     
 Born           1   2.4599952856969538E-002
 Born           2   6.7122162778535604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7345564816499279     
 Born           1   2.5758823423586843E-002
 Born           2   7.2470130914928829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0019238660361172     
 Born           1   2.4599952856961441E-002
 Born           2   6.7122162779143706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4634810178945941     
 Born           1   2.4599952856956712E-002
 Born           2   6.7122162784022859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0020115849008637     
 Born           1   2.5758823423583186E-002
 Born           2   7.2470130920751998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7289245411057466     
 Born           1   2.4599952856977924E-002
 Born           2   6.7122162781390430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4634810178969913     
 Born           1   2.4599952856968404E-002
 Born           2   6.7122162777933262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5029662625241924     
 Born           1   2.4599952856978736E-002
 Born           2   6.7122162779761321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7345564816500112     
 Born           1   2.5758823423584890E-002
 Born           2   7.2470130909069489E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.14899668105033     
 Born           1   1.7755908076066411E-002
 Born           2   3.7462657148082581E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.098232302132015     
 Born           1   2.5758823423582232E-002
 Born           2   7.2470130916063867E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7289245411055847     
 Born           1   2.4599952856970350E-002
 Born           2   6.7122162782410447E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5029662625247029     
 Born           1   2.4599952856957152E-002
 Born           2   6.7122162790832056E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4634810178967910     
 Born           1   2.4599952856969538E-002
 Born           2   6.7122162778535604E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7345564816499279     
 Born           1   2.5758823423586843E-002
 Born           2   7.2470130914928829E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0019238660361172     
 Born           1   2.4599952856961441E-002
 Born           2   6.7122162779143706E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4634810178945941     
 Born           1   2.4599952856956712E-002
 Born           2   6.7122162784022859E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0020115849008637     
 Born           1   2.5758823423583186E-002
 Born           2   7.2470130920751998E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7289245411057466     
 Born           1   2.4599952856977924E-002
 Born           2   6.7122162781390430E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4634810178969913     
 Born           1   2.4599952856968404E-002
 Born           2   6.7122162777933262E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5029662625241924     
 Born           1   2.4599952856978736E-002
 Born           2   6.7122162779761321E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7345564816500112     
 Born           1   2.5758823423584890E-002
 Born           2   7.2470130909069489E-005
 end RHOVAL
10.11.2023 12:14:39:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:39:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71409515
          p =  0.74792531
          d =  9.54938401
          ns   9.54938401
          -------------------
          TOT 11.00758467
   ==========================
      2   s =  0.71047940
          p =  0.70439675
          d =  9.54127332
          ns   9.54127332
          -------------------
          TOT 10.95218551
   ==========================
      3   s =  0.71047457
          p =  0.70439514
          d =  9.54127307
          ns   9.54127307
          -------------------
          TOT 10.95217909
   ==========================
      4   s =  0.71047457
          p =  0.70439514
          d =  9.54127307
          ns   9.54127307
          -------------------
          TOT 10.95217909
   ==========================
      5   s =  0.71047457
          p =  0.70439514
          d =  9.54127307
          ns   9.54127307
          -------------------
          TOT 10.95217909
   ==========================
      6   s =  0.71047940
          p =  0.70439675
          d =  9.54127332
          ns   9.54127332
          -------------------
          TOT 10.95218551
   ==========================
      7   s =  0.71047457
          p =  0.70439514
          d =  9.54127307
          ns   9.54127307
          -------------------
          TOT 10.95217909
   ==========================
      8   s =  0.71047457
          p =  0.70439514
          d =  9.54127307
          ns   9.54127307
          -------------------
          TOT 10.95217909
   ==========================
      9   s =  0.71047940
          p =  0.70439675
          d =  9.54127332
          ns   9.54127332
          -------------------
          TOT 10.95218551
   ==========================
     10   s =  0.71047457
          p =  0.70439514
          d =  9.54127307
          ns   9.54127307
          -------------------
          TOT 10.95217909
   ==========================
     11   s =  0.71047457
          p =  0.70439514
          d =  9.54127307
          ns   9.54127307
          -------------------
          TOT 10.95217909
   ==========================
     12   s =  0.71047457
          p =  0.70439514
          d =  9.54127307
          ns   9.54127307
          -------------------
          TOT 10.95217909
   ==========================
     13   s =  0.71047940
          p =  0.70439675
          d =  9.54127332
          ns   9.54127332
          -------------------
          TOT 10.95218551

############################################

10.11.2023 12:14:39:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:39:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:14:39:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:39:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.007585
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =     0.007585

  Atom    2 charge in wigner seitz cell =   28.952186
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047814

  Atom    3 charge in wigner seitz cell =   28.952179
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047821

  Atom    4 charge in wigner seitz cell =   28.952179
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047821

  Atom    5 charge in wigner seitz cell =   28.952179
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047821

  Atom    6 charge in wigner seitz cell =   28.952186
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047814

  Atom    7 charge in wigner seitz cell =   28.952179
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047821

  Atom    8 charge in wigner seitz cell =   28.952179
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047821

  Atom    9 charge in wigner seitz cell =   28.952186
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047814

  Atom   10 charge in wigner seitz cell =   28.952179
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047821

  Atom   11 charge in wigner seitz cell =   28.952179
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047821

  Atom   12 charge in wigner seitz cell =   28.952179
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047821

  Atom   13 charge in wigner seitz cell =   28.952186
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   6 charge neutrality in unit cell =    -0.047814

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:14:39:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:39:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:39:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:39:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:14:39:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:39:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:39:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:39:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:14:40:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:40:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:40:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:40:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:40:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:40:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  6.8626D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.5559D-02
      rms-error for atom  2 :v+ + v- =  6.3547D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.5715D-02
      rms-error for atom  3 :v+ + v- =  6.3535D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.5715D-02
      rms-error for atom  4 :v+ + v- =  6.3535D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.5715D-02
      rms-error for atom  5 :v+ + v- =  6.3535D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.5715D-02
      rms-error for atom  6 :v+ + v- =  6.3547D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.5715D-02
      rms-error for atom  7 :v+ + v- =  6.3535D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.5715D-02
      rms-error for atom  8 :v+ + v- =  6.3535D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.5715D-02
      rms-error for atom  9 :v+ + v- =  6.3547D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.5715D-02
      rms-error for atom 10 :v+ + v- =  6.3535D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.5715D-02
      rms-error for atom 11 :v+ + v- =  6.3535D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.5715D-02
      rms-error for atom 12 :v+ + v- =  6.3535D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.5715D-02
      rms-error for atom 13 :v+ + v- =  6.3547D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.5715D-02
      ITERATION   6 average rms-error : v+ + v- =  2.6487D-02
10.11.2023 12:14:40:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:40:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   3.9257190314920515E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   9.3690928874970477E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   5.8334572422561556E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.6732587506523130E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.1605195614910380E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.4296817915794655E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   4.4691112092190693E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.5970539718774586E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   5.7974638155104373E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.5773099263119966E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   9.6403224432589284E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   9.9079678377960756E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   5.5188984060584930E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   5.8868091050209297E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   7.2133367208327492E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.2185163422232491E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.1419355781939247E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.1253851485676375E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   5.9165967554694487E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.8928061857618431E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3063167355092241E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   4.3763329708530477E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.7512306909146467E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.6397673210859175E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.5275482270216046E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2913332217055524E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   2.1618835831644014E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   8.3259012783945233E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2974689599509004E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.2301056669673523E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6180621877698432E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.7648193223619503E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6180621877676688E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.0757958536349743E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2974689599565095E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7050373298554918E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.8303836293166009E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5280087641330114E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   7.1816175856057005E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   9.5008670651421899E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.6442281679779655E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.1441461245124425E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.3984927297061199E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   4.6437318981962008E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.6658542939562129E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1457552909702313E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.6388924312826036E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4490334369060810E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   8.8204783230001917E-018
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.8833994346938282E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   5.5428407029104451E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7810770209232051E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.1163069402656438E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.1075085711654147E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7744011997192144E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.0553023563980624E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.7729708251469229E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.4848874582127004E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   6.3361138456388210E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4016547691870235E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5082831013223390E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4293689946748319E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   8.4861158749044779E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.4464963645043167E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.6388924308662445E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1457552909704568E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.1670313382896507E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4490334369067652E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7744011997192177E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   7.1618178938399901E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.1163069402656253E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7810770209223296E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   7.4861701939665738E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.1075085711702367E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   8.2035065181097540E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   3.0316016653259072E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4293689946705038E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.5824898934942007E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4016547700565550E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   5.4261956590459568E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5082831013225908E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   8.7966369345315555E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.2887357875314465E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.2470522018505811E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.6977332284249455E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1457552909718391E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.6388924312831034E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4490334369056647E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   3.5026538363227051E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   4.0861462816938954E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   6.5938658722274522E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7810770209230999E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.1163069402669058E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.1075085711654461E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7744011997199061E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.1074358759529402E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.7997622346583206E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   6.0764661576699831E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   6.7393105327907102E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4016547691869178E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5082831013222178E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4293689946748509E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   8.4063922507802981E-017
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.6397673210859349E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.3426012976097580E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2913332217057237E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   6.7893709133139045E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   7.9126290346189075E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2974689599513297E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   9.5771991636834323E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6180621877698351E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   8.6413748264619122E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6180621877678363E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   5.5616352020934937E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2974689599564347E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7626265327260858E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.7833718753301155E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5280087641329898E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   6.5433379479163158E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   4.7685132103443788E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.9494683407087539E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.3802906765436729E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.4635508276667782E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   9.1045092148225196E-017
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.6388924308664163E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1457552909717795E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   5.6795545058854392E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4490334369076173E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7744011997196936E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.4570271641829516E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.1163069402664873E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7810770209216953E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   6.9630679077904652E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.1075085711703240E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   3.1042783229642793E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   3.2542649294873539E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4293689946704913E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.4103128073714379E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4016547700569108E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   3.2296852753987147E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5082831013227971E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   7.5010417707154947E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   6.5259265517617792E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.3621366255510881E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.6388924308656590E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1457552909716538E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   4.6481213762781774E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4490334369058685E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7744011997194329E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   7.0093322743274521E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.1163069402657381E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7810770209217122E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.0480707589537848E-016
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.1075085711694902E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   7.3630908631272869E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   3.0660054739684265E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4293689946704281E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.7767412918995245E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4016547700568125E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   7.9466853687379176E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5082831013223368E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   3.5369213006168063E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.1341490299830159E-015
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.6397673210857918E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.8074388293082933E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2913332217051957E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.8095012132935318E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.9466424061257111E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2974689599504482E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   8.3394900847152145E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6180621877698497E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.2905893732585175E-016
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6180621877676553E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   2.8671609063103274E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2974689599566006E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7538932534437451E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.9181103642069350E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5280087641330253E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.0645819355150653E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   7.4156072588733393E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.0335798694130565E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.1170816060160837E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   5.4970836731410034E-017
 cutting pot. ispin           1 iatom          10 ilm           5 rms   5.7829138617325172E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1297069796233726E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1457552909698963E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.6388924312824643E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4490334369051627E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   9.4762590057722395E-018
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.6986862545655182E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.1505483875318726E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7810770209232046E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.1163069402662016E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.1075085711653068E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7744011997194188E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.0658799008823017E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.2513228344885271E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.2553324187264891E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   5.0444811186365955E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4016547691864218E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5082831013220942E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4293689946747950E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.9093456569945407E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.0258824238680975E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.6388924308660954E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1457552909729667E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   3.4238401133299424E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4490334369059347E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7744011997198080E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.3737797095220404E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.1163069402665106E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7810770209213099E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   5.5762706817386676E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.1075085711695222E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   4.1828782317222362E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.7158113754838162E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4293689946704664E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.6378855693509381E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4016547700565537E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.6036912104915383E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5082831013223260E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.6526172396616247E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.1310126804158888E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.7106415114851464E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1263630062510587E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1457552909723504E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.6388924312825304E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4490334369058653E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.0507342848756128E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.3175409023739274E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   3.1264733564734814E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7810770209224955E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.1163069402665594E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.1075085711652900E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7744011997197408E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.3229466638614765E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.2922300769182851E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   5.4192159634754923E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   6.0890781632668162E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4016547691861833E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5082831013222653E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4293689946747747E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   8.6182307062830129E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.6397673210856698E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   3.3786346639420185E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2913332217053909E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   6.6329292149255187E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   4.8325834719332170E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2974689599506700E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   6.6148552711955632E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6180621877697613E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   9.6111248640641465E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6180621877679805E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.0695646509300010E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2974689599565463E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7862259361961983E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   3.3143968173282418E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5280087641329925E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.2749960620871256E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.0120760910556036E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   1.8330855883012518E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.2041150566089233E-017
10.11.2023 12:14:40:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:40:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:40:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:40:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.11020777 p =  -429.03550922

       valence  contribution :  s =    -0.29172113 p =    -0.20746844
                                d =    -1.86071343
                                ns      0.00125666
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.50436334
                                   band energy per atom :   -2.3586463384

     coulomb  contribution :   0   1423.71312642  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00001007
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.71313649

     ex.-cor. contribution :   0   -130.11064804  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00191744
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10873060

     eff. pot. contribution     :  -2703.56667307
     total double counting contribution                 :  -1409.96226718

   Total contribution of atom  1 = -3309.46663051
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.07618490 p =  -428.96612563

       valence  contribution :  s =    -0.27743635 p =    -0.19044511
                                d =    -1.79770238
                                ns      0.00135210
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30654226
                                   band energy per atom :   -2.2642317349

     coulomb  contribution :   0   1422.96247891  1     -0.00010386
                               2      0.00000406  3     -0.00000095
                               4      0.00000933
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.96238748

     ex.-cor. contribution :   0   -130.07328695  1     -0.00007025
                               2     -0.00000538  3     -0.00000061
                               4      0.00196101
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07140219

     eff. pot. contribution     :  -2703.00077499
     total double counting contribution                 :  -1410.10978970

   Total contribution of atom  2 = -3309.41633196
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.07619170 p =  -428.96614015

       valence  contribution :  s =    -0.27743379 p =    -0.19044800
                                d =    -1.79771313
                                ns      0.00135203
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30657473
                                   band energy per atom :   -2.2642428824

     coulomb  contribution :   0   1422.96232323  1     -0.00010385
                               2      0.00000405  3     -0.00000095
                               4      0.00000933
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.96223181

     ex.-cor. contribution :   0   -130.07328086  1     -0.00007022
                               2     -0.00000538  3     -0.00000061
                               4      0.00196088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07139619

     eff. pot. contribution     :  -2703.00058220
     total double counting contribution                 :  -1410.10974658

   Total contribution of atom  3 = -3309.41632131
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.07619170 p =  -428.96614015

       valence  contribution :  s =    -0.27743379 p =    -0.19044800
                                d =    -1.79771313
                                ns      0.00135203
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30657473
                                   band energy per atom :   -2.2642428824

     coulomb  contribution :   0   1422.96232323  1     -0.00010385
                               2      0.00000405  3     -0.00000095
                               4      0.00000933
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.96223181

     ex.-cor. contribution :   0   -130.07328086  1     -0.00007022
                               2     -0.00000538  3     -0.00000061
                               4      0.00196088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07139619

     eff. pot. contribution     :  -2703.00058220
     total double counting contribution                 :  -1410.10974658

   Total contribution of atom  4 = -3309.41632131
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.07619170 p =  -428.96614015

       valence  contribution :  s =    -0.27743379 p =    -0.19044800
                                d =    -1.79771313
                                ns      0.00135203
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30657473
                                   band energy per atom :   -2.2642428824

     coulomb  contribution :   0   1422.96232323  1     -0.00010385
                               2      0.00000405  3     -0.00000095
                               4      0.00000933
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.96223181

     ex.-cor. contribution :   0   -130.07328086  1     -0.00007022
                               2     -0.00000538  3     -0.00000061
                               4      0.00196088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07139619

     eff. pot. contribution     :  -2703.00058220
     total double counting contribution                 :  -1410.10974658

   Total contribution of atom  5 = -3309.41632131
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.07618490 p =  -428.96612563

       valence  contribution :  s =    -0.27743635 p =    -0.19044511
                                d =    -1.79770238
                                ns      0.00135210
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30654226
                                   band energy per atom :   -2.2642317349

     coulomb  contribution :   0   1422.96247891  1     -0.00010386
                               2      0.00000406  3     -0.00000095
                               4      0.00000933
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.96238748

     ex.-cor. contribution :   0   -130.07328695  1     -0.00007025
                               2     -0.00000538  3     -0.00000061
                               4      0.00196101
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07140219

     eff. pot. contribution     :  -2703.00077499
     total double counting contribution                 :  -1410.10978970

   Total contribution of atom  6 = -3309.41633196
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.07619170 p =  -428.96614015

       valence  contribution :  s =    -0.27743379 p =    -0.19044800
                                d =    -1.79771313
                                ns      0.00135203
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30657473
                                   band energy per atom :   -2.2642428824

     coulomb  contribution :   0   1422.96232323  1     -0.00010385
                               2      0.00000405  3     -0.00000095
                               4      0.00000933
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.96223181

     ex.-cor. contribution :   0   -130.07328086  1     -0.00007022
                               2     -0.00000538  3     -0.00000061
                               4      0.00196088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07139619

     eff. pot. contribution     :  -2703.00058220
     total double counting contribution                 :  -1410.10974658

   Total contribution of atom  7 = -3309.41632131
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.07619170 p =  -428.96614015

       valence  contribution :  s =    -0.27743379 p =    -0.19044800
                                d =    -1.79771313
                                ns      0.00135203
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30657473
                                   band energy per atom :   -2.2642428824

     coulomb  contribution :   0   1422.96232323  1     -0.00010385
                               2      0.00000405  3     -0.00000095
                               4      0.00000933
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.96223181

     ex.-cor. contribution :   0   -130.07328086  1     -0.00007022
                               2     -0.00000538  3     -0.00000061
                               4      0.00196088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07139619

     eff. pot. contribution     :  -2703.00058220
     total double counting contribution                 :  -1410.10974658

   Total contribution of atom  8 = -3309.41632131
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.07618490 p =  -428.96612563

       valence  contribution :  s =    -0.27743635 p =    -0.19044511
                                d =    -1.79770238
                                ns      0.00135210
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30654226
                                   band energy per atom :   -2.2642317349

     coulomb  contribution :   0   1422.96247891  1     -0.00010386
                               2      0.00000406  3     -0.00000095
                               4      0.00000933
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.96238748

     ex.-cor. contribution :   0   -130.07328695  1     -0.00007025
                               2     -0.00000538  3     -0.00000061
                               4      0.00196101
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07140219

     eff. pot. contribution     :  -2703.00077499
     total double counting contribution                 :  -1410.10978970

   Total contribution of atom  9 = -3309.41633196
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.07619170 p =  -428.96614015

       valence  contribution :  s =    -0.27743379 p =    -0.19044800
                                d =    -1.79771313
                                ns      0.00135203
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30657473
                                   band energy per atom :   -2.2642428824

     coulomb  contribution :   0   1422.96232323  1     -0.00010385
                               2      0.00000405  3     -0.00000095
                               4      0.00000933
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.96223181

     ex.-cor. contribution :   0   -130.07328086  1     -0.00007022
                               2     -0.00000538  3     -0.00000061
                               4      0.00196088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07139619

     eff. pot. contribution     :  -2703.00058220
     total double counting contribution                 :  -1410.10974658

   Total contribution of atom 10 = -3309.41632131
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.07619170 p =  -428.96614015

       valence  contribution :  s =    -0.27743379 p =    -0.19044800
                                d =    -1.79771313
                                ns      0.00135203
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30657473
                                   band energy per atom :   -2.2642428824

     coulomb  contribution :   0   1422.96232323  1     -0.00010385
                               2      0.00000405  3     -0.00000095
                               4      0.00000933
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.96223181

     ex.-cor. contribution :   0   -130.07328086  1     -0.00007022
                               2     -0.00000538  3     -0.00000061
                               4      0.00196088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07139619

     eff. pot. contribution     :  -2703.00058220
     total double counting contribution                 :  -1410.10974658

   Total contribution of atom 11 = -3309.41632131
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.07619170 p =  -428.96614015

       valence  contribution :  s =    -0.27743379 p =    -0.19044800
                                d =    -1.79771313
                                ns      0.00135203
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30657473
                                   band energy per atom :   -2.2642428824

     coulomb  contribution :   0   1422.96232323  1     -0.00010385
                               2      0.00000405  3     -0.00000095
                               4      0.00000933
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.96223181

     ex.-cor. contribution :   0   -130.07328086  1     -0.00007022
                               2     -0.00000538  3     -0.00000061
                               4      0.00196088
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07139619

     eff. pot. contribution     :  -2703.00058220
     total double counting contribution                 :  -1410.10974658

   Total contribution of atom 12 = -3309.41632131
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.07618490 p =  -428.96612563

       valence  contribution :  s =    -0.27743635 p =    -0.19044511
                                d =    -1.79770238
                                ns      0.00135210
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30654226
                                   band energy per atom :   -2.2642317349

     coulomb  contribution :   0   1422.96247891  1     -0.00010386
                               2      0.00000406  3     -0.00000095
                               4      0.00000933
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.96238748

     ex.-cor. contribution :   0   -130.07328695  1     -0.00007025
                               2     -0.00000538  3     -0.00000061
                               4      0.00196101
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07140219

     eff. pot. contribution     :  -2703.00077499
     total double counting contribution                 :  -1410.10978970

   Total contribution of atom 13 = -3309.41633196
                                   sum of band energies :  -29.5295163370
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46252882
                                eV  :  -585355.02067467
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:14:40:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            7
10.11.2023 12:14:40:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.3947028443729     
 Born           1   2.0011655467336104E-002
 Born           2   2.8366539418283545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6451927279142451     
 Born           1   2.5177973858774901E-002
 Born           2   4.7079630502712595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8819409318579310     
 Born           1   2.4386838492802290E-002
 Born           2   4.4145585075415103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8816823126679116     
 Born           1   2.4386838492782715E-002
 Born           2   4.4145585091826305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7609915297442331     
 Born           1   2.4386838492804399E-002
 Born           2   4.4145585075599586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8819109215860541     
 Born           1   2.5177973858780935E-002
 Born           2   4.7079630494533807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7635932485725618     
 Born           1   2.4386838492798102E-002
 Born           2   4.4145585062538033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7633346293828334     
 Born           1   2.4386838492796072E-002
 Born           2   4.4145585082262436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7635932342527934     
 Born           1   2.5177973858778718E-002
 Born           2   4.7079630498307671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8819409318580083     
 Born           1   2.4386838492806578E-002
 Born           2   4.4145585087792572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7609915297444889     
 Born           1   2.4386838492790150E-002
 Born           2   4.4145585081610932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8816823126684148     
 Born           1   2.4386838492786122E-002
 Born           2   4.4145585096211117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8819109215860133     
 Born           1   2.5177973858793740E-002
 Born           2   4.7079630486095157E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.2386274192163     
 Born           1   2.0011655467336104E-002
 Born           2   2.8366539418283545E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0536650189478980     
 Born           1   2.5177973858774901E-002
 Born           2   4.7079630502712595E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8819409318579310     
 Born           1   2.4386838492802290E-002
 Born           2   4.4145585075415103E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8816823126679116     
 Born           1   2.4386838492782715E-002
 Born           2   4.4145585091826305E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7609915297442331     
 Born           1   2.4386838492804399E-002
 Born           2   4.4145585075599586E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8819109215860541     
 Born           1   2.5177973858780935E-002
 Born           2   4.7079630494533807E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7635932485725618     
 Born           1   2.4386838492798102E-002
 Born           2   4.4145585062538033E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7633346293828334     
 Born           1   2.4386838492796072E-002
 Born           2   4.4145585082262436E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7635932342527934     
 Born           1   2.5177973858778718E-002
 Born           2   4.7079630498307671E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8819409318580083     
 Born           1   2.4386838492806578E-002
 Born           2   4.4145585087792572E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7609915297444889     
 Born           1   2.4386838492790150E-002
 Born           2   4.4145585081610932E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8816823126684148     
 Born           1   2.4386838492786122E-002
 Born           2   4.4145585096211117E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8819109215860133     
 Born           1   2.5177973858793740E-002
 Born           2   4.7079630486095157E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.258416117384854     
 Born           1   1.9839679711975901E-002
 Born           2   2.8074816636749999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5682565249777953     
 Born           1   2.4958857169514934E-002
 Born           2   4.6595838388272628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8750738765496942     
 Born           1   2.4175558239389043E-002
 Born           2   4.3692680403009360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8748157828265981     
 Born           1   2.4175558239419810E-002
 Born           2   4.3692680381783446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7472641806515394     
 Born           1   2.4175558239428841E-002
 Born           2   4.3692680394449503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8750439609093905     
 Born           1   2.4958857169545337E-002
 Born           2   4.6595838383540790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7498597579727928     
 Born           1   2.4175558239407972E-002
 Born           2   4.3692680411687958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7496016642480816     
 Born           1   2.4175558239427523E-002
 Born           2   4.3692680384270572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7498597437044499     
 Born           1   2.4958857169557303E-002
 Born           2   4.6595838349395374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8750738765497728     
 Born           1   2.4175558239416528E-002
 Born           2   4.3692680386281164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7472641806517828     
 Born           1   2.4175558239392297E-002
 Born           2   4.3692680402502455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8748157828270982     
 Born           1   2.4175558239392679E-002
 Born           2   4.3692680401588899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8750439609093470     
 Born           1   2.4958857169570827E-002
 Born           2   4.6595838347262749E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.1908955711544     
 Born           1   1.9839679711975901E-002
 Born           2   2.8074816636749999E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9729319559068887     
 Born           1   2.4958857169514934E-002
 Born           2   4.6595838388272628E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8750738765496942     
 Born           1   2.4175558239389043E-002
 Born           2   4.3692680403009360E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8748157828265981     
 Born           1   2.4175558239419810E-002
 Born           2   4.3692680381783446E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7472641806515394     
 Born           1   2.4175558239428841E-002
 Born           2   4.3692680394449503E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8750439609093905     
 Born           1   2.4958857169545337E-002
 Born           2   4.6595838383540790E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7498597579727928     
 Born           1   2.4175558239407972E-002
 Born           2   4.3692680411687958E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7496016642480816     
 Born           1   2.4175558239427523E-002
 Born           2   4.3692680384270572E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7498597437044499     
 Born           1   2.4958857169557303E-002
 Born           2   4.6595838349395374E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8750738765497728     
 Born           1   2.4175558239416528E-002
 Born           2   4.3692680386281164E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7472641806517828     
 Born           1   2.4175558239392297E-002
 Born           2   4.3692680402502455E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8748157828270982     
 Born           1   2.4175558239392679E-002
 Born           2   4.3692680401588899E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8750439609093470     
 Born           1   2.4958857169570827E-002
 Born           2   4.6595838347262749E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.856929987714679     
 Born           1   1.9482833322005799E-002
 Born           2   2.7481846440246493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4093271461382262     
 Born           1   2.4502579643164112E-002
 Born           2   4.5601578609856296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8613282759237024     
 Born           1   2.3735812467156052E-002
 Born           2   4.2763009744571561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8610712395733349     
 Born           1   2.3735812467167404E-002
 Born           2   4.2763009753943771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7197865293047538     
 Born           1   2.3735812467177961E-002
 Born           2   4.2763009749327197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8612985461972116     
 Born           1   2.4502579643154759E-002
 Born           2   4.5601578625583021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7223697998340555     
 Born           1   2.3735812467160729E-002
 Born           2   4.2763009749367733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7221127634780462     
 Born           1   2.3735812467170193E-002
 Born           2   4.2763009742105774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7223697856705833     
 Born           1   2.4502579643157173E-002
 Born           2   4.5601578625563878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8613282759237779     
 Born           1   2.3735812467178256E-002
 Born           2   4.2763009743312138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7197865293050061     
 Born           1   2.3735812467152947E-002
 Born           2   4.2763009748570580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8610712395738314     
 Born           1   2.3735812467182680E-002
 Born           2   4.2763009716244875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8612985461971729     
 Born           1   2.4502579643137335E-002
 Born           2   4.5601578627990255E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.5869369489326     
 Born           1   1.9482833322005799E-002
 Born           2   2.7481846440246493E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8062791712864570     
 Born           1   2.4502579643164112E-002
 Born           2   4.5601578609856296E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8613282759237024     
 Born           1   2.3735812467156052E-002
 Born           2   4.2763009744571561E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8610712395733349     
 Born           1   2.3735812467167404E-002
 Born           2   4.2763009753943771E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7197865293047538     
 Born           1   2.3735812467177961E-002
 Born           2   4.2763009749327197E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8612985461972116     
 Born           1   2.4502579643154759E-002
 Born           2   4.5601578625583021E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7223697998340555     
 Born           1   2.3735812467160729E-002
 Born           2   4.2763009749367733E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7221127634780462     
 Born           1   2.3735812467170193E-002
 Born           2   4.2763009742105774E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7223697856705833     
 Born           1   2.4502579643157173E-002
 Born           2   4.5601578625563878E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8613282759237779     
 Born           1   2.3735812467178256E-002
 Born           2   4.2763009743312138E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7197865293050061     
 Born           1   2.3735812467152947E-002
 Born           2   4.2763009748570580E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8610712395738314     
 Born           1   2.3735812467182680E-002
 Born           2   4.2763009716244875E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8612985461971729     
 Born           1   2.4502579643137335E-002
 Born           2   4.5601578627990255E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.660982608561064     
 Born           1   1.9353549599038598E-002
 Born           2   2.7273041184623496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3551726328894746     
 Born           1   2.4337824681392246E-002
 Born           2   4.5253052065317588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8545107121140076     
 Born           1   2.3576911214046627E-002
 Born           2   4.2436910892233865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8542540978643745     
 Born           1   2.3576911214032322E-002
 Born           2   4.2436910900856593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7061579537822986     
 Born           1   2.3576911214027978E-002
 Born           2   4.2436910925379335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8544811428116166     
 Born           1   2.4337824681384200E-002
 Born           2   4.5253052059893453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7087352546506764     
 Born           1   2.3576911214030567E-002
 Born           2   4.2436910902523886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7084786403938663     
 Born           1   2.3576911214022167E-002
 Born           2   4.2436910913553678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7087352405491192     
 Born           1   2.4337824681356941E-002
 Born           2   4.5253052080305836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8545107121140849     
 Born           1   2.3576911214057951E-002
 Born           2   4.2436910894063761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7061579537825491     
 Born           1   2.3576911214039046E-002
 Born           2   4.2436910888008838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8542540978648723     
 Born           1   2.3576911214051189E-002
 Born           2   4.2436910899334929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8544811428115757     
 Born           1   2.4337824681368105E-002
 Born           2   4.5253052079625946E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.7558295171150     
 Born           1   1.9353549599038598E-002
 Born           2   2.7273041184623496E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7492191405063542     
 Born           1   2.4337824681392246E-002
 Born           2   4.5253052065317588E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8545107121140076     
 Born           1   2.3576911214046627E-002
 Born           2   4.2436910892233865E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8542540978643745     
 Born           1   2.3576911214032322E-002
 Born           2   4.2436910900856593E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7061579537822986     
 Born           1   2.3576911214027978E-002
 Born           2   4.2436910925379335E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8544811428116166     
 Born           1   2.4337824681384200E-002
 Born           2   4.5253052059893453E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7087352546506764     
 Born           1   2.3576911214030567E-002
 Born           2   4.2436910902523886E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7084786403938663     
 Born           1   2.3576911214022167E-002
 Born           2   4.2436910913553678E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7087352405491192     
 Born           1   2.4337824681356941E-002
 Born           2   4.5253052080305836E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8545107121140849     
 Born           1   2.3576911214057951E-002
 Born           2   4.2436910894063761E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7061579537825491     
 Born           1   2.3576911214039046E-002
 Born           2   4.2436910888008838E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8542540978648723     
 Born           1   2.3576911214051189E-002
 Born           2   4.2436910899334929E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8544811428115757     
 Born           1   2.4337824681368105E-002
 Born           2   4.5253052079625946E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.8545107121138762     
 Born           1   1.9368725895849918E-002
 Born           2   2.7321268304450493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3707759149879850     
 Born           1   2.4360892008017488E-002
 Born           2   4.5346200679112971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8460901034605648     
 Born           1   2.3598533132305401E-002
 Born           2   4.2522637141892187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8458336946521987     
 Born           1   2.3598533132276667E-002
 Born           2   4.2522637168391383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6893242890788240     
 Born           1   2.3598533132282364E-002
 Born           2   4.2522637185295450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8460609329890620     
 Born           1   2.4360892008028105E-002
 Born           2   4.5346200668633236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6918946415157530     
 Born           1   2.3598533132268354E-002
 Born           2   4.2522637182431469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6916382327002255     
 Born           1   2.3598533132268402E-002
 Born           2   4.2522637181222048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6918946275148699     
 Born           1   2.4360892008033291E-002
 Born           2   4.5346200666696817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8460901034606358     
 Born           1   2.3598533132288362E-002
 Born           2   4.2522637170018154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6893242890790736     
 Born           1   2.3598533132299478E-002
 Born           2   4.2522637152915664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8458336946526943     
 Born           1   2.3598533132290194E-002
 Born           2   4.2522637147984868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8460609329890194     
 Born           1   2.4360892008028930E-002
 Born           2   4.5346200668011893E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.9827777505318     
 Born           1   1.9368725895849918E-002
 Born           2   2.7321268304450493E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7642225222967109     
 Born           1   2.4360892008017488E-002
 Born           2   4.5346200679112971E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8460901034605648     
 Born           1   2.3598533132305401E-002
 Born           2   4.2522637141892187E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8458336946521987     
 Born           1   2.3598533132276667E-002
 Born           2   4.2522637168391383E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6893242890788240     
 Born           1   2.3598533132282364E-002
 Born           2   4.2522637185295450E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8460609329890620     
 Born           1   2.4360892008028105E-002
 Born           2   4.5346200668633236E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6918946415157530     
 Born           1   2.3598533132268354E-002
 Born           2   4.2522637182431469E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6916382327002255     
 Born           1   2.3598533132268402E-002
 Born           2   4.2522637181222048E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6918946275148699     
 Born           1   2.4360892008033291E-002
 Born           2   4.5346200666696817E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8460901034606358     
 Born           1   2.3598533132288362E-002
 Born           2   4.2522637170018154E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6893242890790736     
 Born           1   2.3598533132299478E-002
 Born           2   4.2522637152915664E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8458336946526943     
 Born           1   2.3598533132290194E-002
 Born           2   4.2522637147984868E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8460609329890194     
 Born           1   2.4360892008028930E-002
 Born           2   4.5346200668011893E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.7168149698895299     
 Born           1   1.9397102710544803E-002
 Born           2   2.7409747092221235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3992947212660001     
 Born           1   2.4403763163606092E-002
 Born           2   4.5516718724289864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8311192824186748     
 Born           1   2.3638755547704119E-002
 Born           2   4.2679604524183542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8308632415562869     
 Born           1   2.3638755547690519E-002
 Born           2   4.2679604541827455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6593960785331534     
 Born           1   2.3638755547715971E-002
 Born           2   4.2679604529601870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8310908194239688     
 Born           1   2.4403763163615168E-002
 Born           2   4.5516718718570101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6619540746770296     
 Born           1   2.3638755547710302E-002
 Born           2   4.2679604515874867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6616980338074994     
 Born           1   2.3638755547697243E-002
 Born           2   4.2679604527895410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6619540608547165     
 Born           1   2.4403763163615720E-002
 Born           2   4.5516718709040472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8311192824187530     
 Born           1   2.3638755547683382E-002
 Born           2   4.2679604546740003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6593960785334003     
 Born           1   2.3638755547699220E-002
 Born           2   4.2679604525172267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8308632415567789     
 Born           1   2.3638755547699106E-002
 Born           2   4.2679604523996416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8310908194239301     
 Born           1   2.4403763163610061E-002
 Born           2   4.5516718724213624E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.0677988222296     
 Born           1   1.9397102710544803E-002
 Born           2   2.7409747092221235E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7916637002289075     
 Born           1   2.4403763163606092E-002
 Born           2   4.5516718724289864E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8311192824186748     
 Born           1   2.3638755547704119E-002
 Born           2   4.2679604524183542E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8308632415562869     
 Born           1   2.3638755547690519E-002
 Born           2   4.2679604541827455E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6593960785331534     
 Born           1   2.3638755547715971E-002
 Born           2   4.2679604529601870E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8310908194239688     
 Born           1   2.4403763163615168E-002
 Born           2   4.5516718718570101E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6619540746770296     
 Born           1   2.3638755547710302E-002
 Born           2   4.2679604515874867E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6616980338074994     
 Born           1   2.3638755547697243E-002
 Born           2   4.2679604527895410E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6619540608547165     
 Born           1   2.4403763163615720E-002
 Born           2   4.5516718709040472E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8311192824187530     
 Born           1   2.3638755547683382E-002
 Born           2   4.2679604546740003E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6593960785334003     
 Born           1   2.3638755547699220E-002
 Born           2   4.2679604525172267E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8308632415567789     
 Born           1   2.3638755547699106E-002
 Born           2   4.2679604523996416E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8310908194239301     
 Born           1   2.4403763163610061E-002
 Born           2   4.5516718724213624E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.4918209655465473     
 Born           1   1.9440530620597456E-002
 Born           2   2.7541457944576959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4415107555450222     
 Born           1   2.4468805606617197E-002
 Born           2   4.5769721321721186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8098948714051222     
 Born           1   2.3699861815338164E-002
 Born           2   4.2912583271823369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8096393580324186     
 Born           1   2.3699861815353600E-002
 Born           2   4.2912583249673119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6169663071330183     
 Born           1   2.3699861815369660E-002
 Born           2   4.2912583237566416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8098674079468382     
 Born           1   2.4468805606607431E-002
 Born           2   4.5769721332797531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6195067794250386     
 Born           1   2.3699861815350477E-002
 Born           2   4.2912583241782505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6192512660452234     
 Born           1   2.3699861815370919E-002
 Born           2   4.2912583239341722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6195067658549460     
 Born           1   2.4468805606618026E-002
 Born           2   4.5769721322812646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8098948714051954     
 Born           1   2.3699861815368695E-002
 Born           2   4.2912583242351712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6169663071332687     
 Born           1   2.3699861815349776E-002
 Born           2   4.2912583262799534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8096393580329062     
 Born           1   2.3699861815366388E-002
 Born           2   4.2912583248014879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8098674079467965     
 Born           1   2.4468805606630319E-002
 Born           2   4.5769721294583681E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.1343311270816     
 Born           1   1.9440530620597456E-002
 Born           2   2.7541457944576959E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8323256707431383     
 Born           1   2.4468805606617197E-002
 Born           2   4.5769721321721186E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8098948714051222     
 Born           1   2.3699861815338164E-002
 Born           2   4.2912583271823369E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8096393580324186     
 Born           1   2.3699861815353600E-002
 Born           2   4.2912583249673119E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6169663071330183     
 Born           1   2.3699861815369660E-002
 Born           2   4.2912583237566416E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8098674079468382     
 Born           1   2.4468805606607431E-002
 Born           2   4.5769721332797531E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6195067794250386     
 Born           1   2.3699861815350477E-002
 Born           2   4.2912583241782505E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6192512660452234     
 Born           1   2.3699861815370919E-002
 Born           2   4.2912583239341722E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6195067658549460     
 Born           1   2.4468805606618026E-002
 Born           2   4.5769721322812646E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8098948714051954     
 Born           1   2.3699861815368695E-002
 Born           2   4.2912583242351712E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6169663071332687     
 Born           1   2.3699861815349776E-002
 Born           2   4.2912583262799534E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8096393580329062     
 Born           1   2.3699861815366388E-002
 Born           2   4.2912583248014879E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8098674079467965     
 Born           1   2.4468805606630319E-002
 Born           2   4.5769721294583681E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.1930034940262875     
 Born           1   1.9501685248710966E-002
 Born           2   2.7720731322699450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4985632552003745     
 Born           1   2.4559445044686996E-002
 Born           2   4.6112648610825546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7828366425916848     
 Born           1   2.3785155402200171E-002
 Born           2   4.3228510715812238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7825818114759340     
 Born           1   2.3785155402207336E-002
 Born           2   4.3228510698674410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5628741505916279     
 Born           1   2.3785155402227472E-002
 Born           2   4.3228510693742835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7828104475887550     
 Born           1   2.4559445044694060E-002
 Born           2   4.6112648621765796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5653922721920948     
 Born           1   2.3785155402205455E-002
 Born           2   4.3228510706934791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5651374410692593     
 Born           1   2.3785155402207898E-002
 Born           2   4.3228510705459002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5653922589419560     
 Born           1   2.4559445044701127E-002
 Born           2   4.6112648615155558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7828366425917621     
 Born           1   2.3785155402226334E-002
 Born           2   4.3228510700145158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5628741505918686     
 Born           1   2.3785155402193895E-002
 Born           2   4.3228510717208582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7825818114764145     
 Born           1   2.3785155402182970E-002
 Born           2   4.3228510721178788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7828104475887163     
 Born           1   2.4559445044690334E-002
 Born           2   4.6112648613607358E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.3573702726644     
 Born           1   1.9501685248710966E-002
 Born           2   2.7720731322699450E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8873468476610027     
 Born           1   2.4559445044686996E-002
 Born           2   4.6112648610825546E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7828366425916848     
 Born           1   2.3785155402200171E-002
 Born           2   4.3228510715812238E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7825818114759340     
 Born           1   2.3785155402207336E-002
 Born           2   4.3228510698674410E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5628741505916279     
 Born           1   2.3785155402227472E-002
 Born           2   4.3228510693742835E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7828104475887550     
 Born           1   2.4559445044694060E-002
 Born           2   4.6112648621765796E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5653922721920948     
 Born           1   2.3785155402205455E-002
 Born           2   4.3228510706934791E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5651374410692593     
 Born           1   2.3785155402207898E-002
 Born           2   4.3228510705459002E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5653922589419560     
 Born           1   2.4559445044701127E-002
 Born           2   4.6112648615155558E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7828366425917621     
 Born           1   2.3785155402226334E-002
 Born           2   4.3228510700145158E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5628741505918686     
 Born           1   2.3785155402193895E-002
 Born           2   4.3228510717208582E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7825818114764145     
 Born           1   2.3785155402182970E-002
 Born           2   4.3228510721178788E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7828104475887163     
 Born           1   2.4559445044690334E-002
 Born           2   4.6112648613607358E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.674560732312006     
 Born           1   1.9584081425807372E-002
 Born           2   2.7953315694761309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5719687715774242     
 Born           1   2.4680190052252578E-002
 Born           2   4.6555400742165665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7504702732677178     
 Born           1   2.3898982468515757E-002
 Born           2   4.3636614969542616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7502162723677004     
 Born           1   2.3898982468481215E-002
 Born           2   4.3636614979637724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4981705005680857     
 Born           1   2.3898982468498541E-002
 Born           2   4.3636615000749451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7504455871159230     
 Born           1   2.4680190052260714E-002
 Born           2   4.6555400735160351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5006618722325644     
 Born           1   2.3898982468486638E-002
 Born           2   4.3636614990472224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5004078713254669     
 Born           1   2.3898982468481836E-002
 Born           2   4.3636614997748365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5006618593627996     
 Born           1   2.4680190052273513E-002
 Born           2   4.6555400739515476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7504702732677919     
 Born           1   2.3898982468483657E-002
 Born           2   4.3636614995090051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4981705005683281     
 Born           1   2.3898982468509428E-002
 Born           2   4.3636614965714061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7502162723681729     
 Born           1   2.3898982468516079E-002
 Born           2   4.3636614971916259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7504455871158870     
 Born           1   2.4680190052271702E-002
 Born           2   4.6555400738319228E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.9575396297062     
 Born           1   1.9584081425807372E-002
 Born           2   2.7953315694761309E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9582368928135763     
 Born           1   2.4680190052252578E-002
 Born           2   4.6555400742165665E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7504702732677178     
 Born           1   2.3898982468515757E-002
 Born           2   4.3636614969542616E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7502162723677004     
 Born           1   2.3898982468481215E-002
 Born           2   4.3636614979637724E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4981705005680857     
 Born           1   2.3898982468498541E-002
 Born           2   4.3636615000749451E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7504455871159230     
 Born           1   2.4680190052260714E-002
 Born           2   4.6555400735160351E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5006618722325644     
 Born           1   2.3898982468486638E-002
 Born           2   4.3636614990472224E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5004078713254669     
 Born           1   2.3898982468481836E-002
 Born           2   4.3636614997748365E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5006618593627996     
 Born           1   2.4680190052273513E-002
 Born           2   4.6555400739515476E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7504702732677919     
 Born           1   2.3898982468483657E-002
 Born           2   4.3636614995090051E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4981705005683281     
 Born           1   2.3898982468509428E-002
 Born           2   4.3636614965714061E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7502162723681729     
 Born           1   2.3898982468516079E-002
 Born           2   4.3636614971916259E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7504455871158870     
 Born           1   2.4680190052271702E-002
 Born           2   4.6555400738319228E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.878609864777914     
 Born           1   1.9692081829849311E-002
 Born           2   2.8246441773789442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6636304955062649     
 Born           1   2.4836650676033516E-002
 Born           2   4.7110469608859674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7134073775901890     
 Born           1   2.4046748512916272E-002
 Born           2   4.4148535303148994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7131543458997860     
 Born           1   2.4046748512897911E-002
 Born           2   4.4148535275695186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4240780451454746     
 Born           1   2.4046748512926500E-002
 Born           2   4.4148535272513669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7133844080475855     
 Born           1   2.4836650676047359E-002
 Born           2   4.7110469609875070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4265387662660798     
 Born           1   2.4046748512920959E-002
 Born           2   4.4148535275542537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4262857345686077     
 Born           1   2.4046748512933137E-002
 Born           2   4.4148535273031436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4265387538287886     
 Born           1   2.4836650676049433E-002
 Born           2   4.7110469599875134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7134073775902618     
 Born           1   2.4046748512918999E-002
 Born           2   4.4148535278568416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4240780451457109     
 Born           1   2.4046748512904084E-002
 Born           2   4.4148535297381845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7131543459002492     
 Born           1   2.4046748512899039E-002
 Born           2   4.4148535300813324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7133844080475438     
 Born           1   2.4836650676011273E-002
 Born           2   4.7110469610294609E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.1945891584339     
 Born           1   1.9692081829849311E-002
 Born           2   2.8246441773789442E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0468802616164847     
 Born           1   2.4836650676033516E-002
 Born           2   4.7110469608859674E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7134073775901890     
 Born           1   2.4046748512916272E-002
 Born           2   4.4148535303148994E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7131543458997860     
 Born           1   2.4046748512897911E-002
 Born           2   4.4148535275695186E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4240780451454746     
 Born           1   2.4046748512926500E-002
 Born           2   4.4148535272513669E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7133844080475855     
 Born           1   2.4836650676047359E-002
 Born           2   4.7110469609875070E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4265387662660798     
 Born           1   2.4046748512920959E-002
 Born           2   4.4148535275542537E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4262857345686077     
 Born           1   2.4046748512933137E-002
 Born           2   4.4148535273031436E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4265387538287886     
 Born           1   2.4836650676049433E-002
 Born           2   4.7110469599875134E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7134073775902618     
 Born           1   2.4046748512918999E-002
 Born           2   4.4148535278568416E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4240780451457109     
 Born           1   2.4046748512904084E-002
 Born           2   4.4148535297381845E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7131543459002492     
 Born           1   2.4046748512899039E-002
 Born           2   4.4148535300813324E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7133844080475438     
 Born           1   2.4836650676011273E-002
 Born           2   4.7110469610294609E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.778264476952108     
 Born           1   1.9830897537542237E-002
 Born           2   2.8608886344344939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7758258368043718     
 Born           1   2.5035549226052719E-002
 Born           2   4.7793076291069946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6723195026868973     
 Born           1   2.4234927166118091E-002
 Born           2   4.4778446783538128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6720675683241515     
 Born           1   2.4234927166115978E-002
 Born           2   4.4778446773750073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3419392837690527     
 Born           1   2.4234927166126224E-002
 Born           2   4.4778446767941792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6722984221497632     
 Born           1   2.5035549226056466E-002
 Born           2   4.7793076279108844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3443660023196706     
 Born           1   2.4234927166118355E-002
 Born           2   4.4778446779353243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3441140679498327     
 Born           1   2.4234927166118303E-002
 Born           2   4.4778446769867701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3443659903578764     
 Born           1   2.5035549226054617E-002
 Born           2   4.7793076276765470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6723195026869710     
 Born           1   2.4234927166129169E-002
 Born           2   4.4778446765163131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3419392837692898     
 Born           1   2.4234927166110504E-002
 Born           2   4.4778446783783104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6720675683246018     
 Born           1   2.4234927166122962E-002
 Born           2   4.4778446790695794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6722984221497259     
 Born           1   2.5035549226028037E-002
 Born           2   4.7793076298783475E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.3596235747641     
 Born           1   1.9830897537542237E-002
 Born           2   2.8608886344344939E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1555151364256675     
 Born           1   2.5035549226052719E-002
 Born           2   4.7793076291069946E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6723195026868973     
 Born           1   2.4234927166118091E-002
 Born           2   4.4778446783538128E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6720675683241515     
 Born           1   2.4234927166115978E-002
 Born           2   4.4778446773750073E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3419392837690527     
 Born           1   2.4234927166126224E-002
 Born           2   4.4778446767941792E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6722984221497632     
 Born           1   2.5035549226056466E-002
 Born           2   4.7793076279108844E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3443660023196706     
 Born           1   2.4234927166118355E-002
 Born           2   4.4778446779353243E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3441140679498327     
 Born           1   2.4234927166118303E-002
 Born           2   4.4778446769867701E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3443659903578764     
 Born           1   2.5035549226054617E-002
 Born           2   4.7793076276765470E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6723195026869710     
 Born           1   2.4234927166129169E-002
 Born           2   4.4778446765163131E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3419392837692898     
 Born           1   2.4234927166110504E-002
 Born           2   4.4778446783783104E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6720675683246018     
 Born           1   2.4234927166122962E-002
 Born           2   4.4778446790695794E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6722984221497259     
 Born           1   2.5035549226028037E-002
 Born           2   4.7793076298783475E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.371676218172421     
 Born           1   2.0006568359690915E-002
 Born           2   2.9051016671601271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9111426190607466     
 Born           1   2.5284708709362613E-002
 Born           2   4.8621284682552211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6432233113016133     
 Born           1   2.4471047081784904E-002
 Born           2   4.5543162470557550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6276530076447524     
 Born           1   2.4471047081764497E-002
 Born           2   4.5543162503302963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2908740558381826     
 Born           1   2.4471047081802057E-002
 Born           2   4.5543162477848688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6476507577923707     
 Born           1   2.5284708709362176E-002
 Born           2   4.8621284673648391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2555376915943697     
 Born           1   2.4471047081785866E-002
 Born           2   4.5543162481261932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2908740558355749     
 Born           1   2.4471047081789439E-002
 Born           2   4.5543162483739233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2555376801418046     
 Born           1   2.5284708709361649E-002
 Born           2   4.8621284679318158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6432233113019605     
 Born           1   2.4471047081783229E-002
 Born           2   4.5543162493025912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2908740558384437     
 Born           1   2.4471047081777268E-002
 Born           2   4.5543162476849989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6276530076451925     
 Born           1   2.4471047081789842E-002
 Born           2   4.5543162482072950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6476507577923645     
 Born           1   2.5284708709352597E-002
 Born           2   4.8621284699829617E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.7658756344485     
 Born           1   2.0006568359690915E-002
 Born           2   2.9051016671601271E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2866567608948660     
 Born           1   2.5284708709362613E-002
 Born           2   4.8621284682552211E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6432233113016133     
 Born           1   2.4471047081784904E-002
 Born           2   4.5543162470557550E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6276530076447524     
 Born           1   2.4471047081764497E-002
 Born           2   4.5543162503302963E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2908740558381826     
 Born           1   2.4471047081802057E-002
 Born           2   4.5543162477848688E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6476507577923707     
 Born           1   2.5284708709362176E-002
 Born           2   4.8621284673648391E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2555376915943697     
 Born           1   2.4471047081785866E-002
 Born           2   4.5543162481261932E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2908740558355749     
 Born           1   2.4471047081789439E-002
 Born           2   4.5543162483739233E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2555376801418046     
 Born           1   2.5284708709361649E-002
 Born           2   4.8621284679318158E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6432233113019605     
 Born           1   2.4471047081783229E-002
 Born           2   4.5543162493025912E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2908740558384437     
 Born           1   2.4471047081777268E-002
 Born           2   4.5543162476849989E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6276530076451925     
 Born           1   2.4471047081789842E-002
 Born           2   4.5543162482072950E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6476507577923645     
 Born           1   2.5284708709352597E-002
 Born           2   4.8621284699829617E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.685093043747639     
 Born           1   2.0225900154567981E-002
 Born           2   2.9584779003831375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0723071046891075     
 Born           1   2.5592991252234489E-002
 Born           2   4.9616031453354251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6559849712488921     
 Born           1   2.4763630253505624E-002
 Born           2   4.6462156388699879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5805865033447897     
 Born           1   2.4763630253472130E-002
 Born           2   4.6462156416485819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3164716953621829     
 Born           1   2.4763630253501614E-002
 Born           2   4.6462156405774376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6604867389958531     
 Born           1   2.5592991252226364E-002
 Born           2   4.9616031468042047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1614054871464345     
 Born           1   2.4763630253497673E-002
 Born           2   4.6462156404454136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3164716953595503     
 Born           1   2.4763630253475413E-002
 Born           2   4.6462156402813596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1614054762276265     
 Born           1   2.5592991252237230E-002
 Born           2   4.9616031458427877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6559849712492372     
 Born           1   2.4763630253479104E-002
 Born           2   4.6462156406978565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3164716953624342     
 Born           1   2.4763630253487327E-002
 Born           2   4.6462156385357087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5805865033452164     
 Born           1   2.4763630253502929E-002
 Born           2   4.6462156383125603E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6604867389958495     
 Born           1   2.5592991252228591E-002
 Born           2   4.9616031467640763E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.7375952450409     
 Born           1   2.0225900154567981E-002
 Born           2   2.9584779003831375E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4429064842411856     
 Born           1   2.5592991252234489E-002
 Born           2   4.9616031453354251E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6559849712488921     
 Born           1   2.4763630253505624E-002
 Born           2   4.6462156388699879E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5805865033447897     
 Born           1   2.4763630253472130E-002
 Born           2   4.6462156416485819E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3164716953621829     
 Born           1   2.4763630253501614E-002
 Born           2   4.6462156405774376E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6604867389958531     
 Born           1   2.5592991252226364E-002
 Born           2   4.9616031468042047E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1614054871464345     
 Born           1   2.4763630253497673E-002
 Born           2   4.6462156404454136E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3164716953595503     
 Born           1   2.4763630253475413E-002
 Born           2   4.6462156402813596E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1614054762276265     
 Born           1   2.5592991252237230E-002
 Born           2   4.9616031458427877E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6559849712492372     
 Born           1   2.4763630253479104E-002
 Born           2   4.6462156406978565E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3164716953624342     
 Born           1   2.4763630253487327E-002
 Born           2   4.6462156385357087E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5805865033452164     
 Born           1   2.4763630253502929E-002
 Born           2   4.6462156383125603E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6604867389958495     
 Born           1   2.5592991252228591E-002
 Born           2   4.9616031467640763E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.779392071248722     
 Born           1   2.0496318735370927E-002
 Born           2   3.0223564425608409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2618000460708911     
 Born           1   2.5970137331673693E-002
 Born           2   5.0800964020382491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6733242414542970     
 Born           1   2.5122034366935959E-002
 Born           2   4.7557406540241709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5314571027081243     
 Born           1   2.5122034366948917E-002
 Born           2   4.7557406529729190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3512394233046274     
 Born           1   2.5122034366936028E-002
 Born           2   4.7557406544111505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6779151987662329     
 Born           1   2.5970137331681790E-002
 Born           2   5.0800964010742111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0631474536516414     
 Born           1   2.5122034366936198E-002
 Born           2   4.7557406538947565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3512394233019656     
 Born           1   2.5122034366931681E-002
 Born           2   4.7557406541269858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0631474432825234     
 Born           1   2.5970137331658392E-002
 Born           2   5.0800964021242792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6733242414546527     
 Born           1   2.5122034366957462E-002
 Born           2   4.7557406539187316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3512394233048921     
 Born           1   2.5122034366922584E-002
 Born           2   4.7557406542112737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5314571027085409     
 Born           1   2.5122034366945642E-002
 Born           2   4.7557406522416457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6779151987662257     
 Born           1   2.5970137331679927E-002
 Born           2   5.0800964001718567E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.59614436013487     
 Born           1   2.0496318735370927E-002
 Born           2   3.0223564425608409E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6265403211704985     
 Born           1   2.5970137331673693E-002
 Born           2   5.0800964020382491E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6733242414542970     
 Born           1   2.5122034366935959E-002
 Born           2   4.7557406540241709E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5314571027081243     
 Born           1   2.5122034366948917E-002
 Born           2   4.7557406529729190E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3512394233046274     
 Born           1   2.5122034366936028E-002
 Born           2   4.7557406544111505E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6779151987662329     
 Born           1   2.5970137331681790E-002
 Born           2   5.0800964010742111E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0631474536516414     
 Born           1   2.5122034366936198E-002
 Born           2   4.7557406538947565E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3512394233019656     
 Born           1   2.5122034366931681E-002
 Born           2   4.7557406541269858E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0631474432825234     
 Born           1   2.5970137331658392E-002
 Born           2   5.0800964021242792E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6733242414546527     
 Born           1   2.5122034366957462E-002
 Born           2   4.7557406539187316E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3512394233048921     
 Born           1   2.5122034366922584E-002
 Born           2   4.7557406542112737E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5314571027085409     
 Born           1   2.5122034366945642E-002
 Born           2   4.7557406522416457E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6779151987662257     
 Born           1   2.5970137331679927E-002
 Born           2   5.0800964001718567E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.757607432513957     
 Born           1   2.0825571426638493E-002
 Born           2   3.0981835953343027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4810823577105401     
 Born           1   2.6426421588118688E-002
 Born           2   5.2201895379693142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6960826426758229     
 Born           1   2.5556118088915891E-002
 Born           2   4.8852880383516901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4806735444949268     
 Born           1   2.5556118088921963E-002
 Born           2   4.8852880382224349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3968623283944135     
 Born           1   2.5556118088914202E-002
 Born           2   4.8852880378582223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7007797051798836     
 Born           1   2.6426421588106885E-002
 Born           2   5.2201895372855445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9615810286031303     
 Born           1   2.5556118088906354E-002
 Born           2   4.8852880382221937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3968623283917116     
 Born           1   2.5556118088909566E-002
 Born           2   4.8852880379443946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9615810187921063     
 Born           1   2.6426421588114157E-002
 Born           2   5.2201895364820999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6960826426761768     
 Born           1   2.5556118088928870E-002
 Born           2   4.8852880376567924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3968623283946719     
 Born           1   2.5556118088899373E-002
 Born           2   4.8852880375722043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4806735444953278     
 Born           1   2.5556118088900983E-002
 Born           2   4.8852880385179139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7007797051798774     
 Born           1   2.6426421588120117E-002
 Born           2   5.2201895379604272E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.64166038450344     
 Born           1   2.0825571426638493E-002
 Born           2   3.0981835953343027E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8386965525843397     
 Born           1   2.6426421588118688E-002
 Born           2   5.2201895379693142E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6960826426758229     
 Born           1   2.5556118088915891E-002
 Born           2   4.8852880383516901E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4806735444949268     
 Born           1   2.5556118088921963E-002
 Born           2   4.8852880382224349E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3968623283944135     
 Born           1   2.5556118088914202E-002
 Born           2   4.8852880378582223E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7007797051798836     
 Born           1   2.6426421588106885E-002
 Born           2   5.2201895372855445E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9615810286031303     
 Born           1   2.5556118088906354E-002
 Born           2   4.8852880382221937E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3968623283917116     
 Born           1   2.5556118088909566E-002
 Born           2   4.8852880379443946E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9615810187921063     
 Born           1   2.6426421588114157E-002
 Born           2   5.2201895364820999E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6960826426761768     
 Born           1   2.5556118088928870E-002
 Born           2   4.8852880376567924E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3968623283946719     
 Born           1   2.5556118088899373E-002
 Born           2   4.8852880375722043E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4806735444953278     
 Born           1   2.5556118088900983E-002
 Born           2   4.8852880385179139E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7007797051798774     
 Born           1   2.6426421588120117E-002
 Born           2   5.2201895379604272E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.767690704272471     
 Born           1   2.1221162927317141E-002
 Born           2   3.1874321096002306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7291576360540990     
 Born           1   2.6971986287246272E-002
 Born           2   5.3845553864806236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7250415683933702     
 Born           1   2.6075595636182426E-002
 Born           2   5.0373362041393677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4283333523726065     
 Born           1   2.6075595636182492E-002
 Born           2   5.0373362033930890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4549052606355524     
 Born           1   2.6075595636175421E-002
 Born           2   5.0373362047956997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7298637148969411     
 Born           1   2.6971986287248933E-002
 Born           2   5.3845553854641217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8569011983821229     
 Born           1   2.6075595636166793E-002
 Born           2   5.0373362045513964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4549052606328052     
 Born           1   2.6075595636166914E-002
 Born           2   5.0373362041027332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8569011891316887     
 Born           1   2.6971986287252687E-002
 Born           2   5.3845553872308352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7250415683937317     
 Born           1   2.6075595636198434E-002
 Born           2   5.0373362025607897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4549052606358179     
 Born           1   2.6075595636170758E-002
 Born           2   5.0373362051843265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4283333523729982     
 Born           1   2.6075595636173635E-002
 Born           2   5.0373362036473954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7298637148969291     
 Born           1   2.6971986287262644E-002
 Born           2   5.3845553857867830E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.12773403037659     
 Born           1   2.1221162927317141E-002
 Born           2   3.1874321096002306E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0778907006041454     
 Born           1   2.6971986287246272E-002
 Born           2   5.3845553864806236E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7250415683933702     
 Born           1   2.6075595636182426E-002
 Born           2   5.0373362041393677E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4283333523726065     
 Born           1   2.6075595636182492E-002
 Born           2   5.0373362033930890E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4549052606355524     
 Born           1   2.6075595636175421E-002
 Born           2   5.0373362047956997E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7298637148969411     
 Born           1   2.6971986287248933E-002
 Born           2   5.3845553854641217E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8569011983821229     
 Born           1   2.6075595636166793E-002
 Born           2   5.0373362045513964E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4549052606328052     
 Born           1   2.6075595636166914E-002
 Born           2   5.0373362041027332E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8569011891316887     
 Born           1   2.6971986287252687E-002
 Born           2   5.3845553872308352E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7250415683937317     
 Born           1   2.6075595636198434E-002
 Born           2   5.0373362025607897E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4549052606358179     
 Born           1   2.6075595636170758E-002
 Born           2   5.0373362051843265E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4283333523729982     
 Born           1   2.6075595636173635E-002
 Born           2   5.0373362036473954E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7298637148969291     
 Born           1   2.6971986287262644E-002
 Born           2   5.3845553857867830E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   22.987167224687365     
 Born           1   2.1689348175744038E-002
 Born           2   3.2914456497081933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0001571471044342     
 Born           1   2.7615634070881929E-002
 Born           2   5.5757106916170743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7608050148487164     
 Born           1   2.6688870757971973E-002
 Born           2   5.2142137521011204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3962755758787821     
 Born           1   2.6688870757957780E-002
 Born           2   5.2142137504263790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5265780664132667     
 Born           1   2.6688870757986368E-002
 Born           2   5.2142137487825496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7657730782343215     
 Born           1   2.7615634070867676E-002
 Born           2   5.5757106930390827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7887605423220023     
 Born           1   2.6688870757951344E-002
 Born           2   5.2142137519794770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5265780664104600     
 Born           1   2.6688870757968299E-002
 Born           2   5.2142137502053102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7888306714525397     
 Born           1   2.7615634070880638E-002
 Born           2   5.5757106919732096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7608050148490859     
 Born           1   2.6688870757965819E-002
 Born           2   5.2142137496419222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5265780664135375     
 Born           1   2.6688870757964171E-002
 Born           2   5.2142137525655818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3962755758785770     
 Born           1   2.6688870757971526E-002
 Born           2   5.2142137515686585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7657730782343086     
 Born           1   2.7615634070879844E-002
 Born           2   5.5757106902618791E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.22565743209191     
 Born           1   2.1689348175744038E-002
 Born           2   3.2914456497081933E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3375553481050693     
 Born           1   2.7615634070881929E-002
 Born           2   5.5757106916170743E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7608050148487164     
 Born           1   2.6688870757971973E-002
 Born           2   5.2142137521011204E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3962755758787821     
 Born           1   2.6688870757957780E-002
 Born           2   5.2142137504263790E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5265780664132667     
 Born           1   2.6688870757986368E-002
 Born           2   5.2142137487825496E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7657730782343215     
 Born           1   2.7615634070867676E-002
 Born           2   5.5757106930390827E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7887605423220023     
 Born           1   2.6688870757951344E-002
 Born           2   5.2142137519794770E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5265780664104600     
 Born           1   2.6688870757968299E-002
 Born           2   5.2142137502053102E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7888306714525397     
 Born           1   2.7615634070880638E-002
 Born           2   5.5757106919732096E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7608050148490859     
 Born           1   2.6688870757965819E-002
 Born           2   5.2142137496419222E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5265780664135375     
 Born           1   2.6688870757964171E-002
 Born           2   5.2142137525655818E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3962755758785770     
 Born           1   2.6688870757971526E-002
 Born           2   5.2142137515686585E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7657730782343086     
 Born           1   2.7615634070879844E-002
 Born           2   5.5757106902618791E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.569776946834423     
 Born           1   2.2233425820070648E-002
 Born           2   3.4111616018782458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2798931527128303     
 Born           1   2.8362761530176580E-002
 Born           2   5.7955674661672432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8036091644138708     
 Born           1   2.7401044436173697E-002
 Born           2   5.4176808898378541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4335098857304347     
 Born           1   2.7401044436165783E-002
 Born           2   5.4176808925239345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6123543612049298     
 Born           1   2.7401044436169402E-002
 Born           2   5.4176808917668463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8087452285143719     
 Born           1   2.8362761530169100E-002
 Born           2   5.7955674666746566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8631074950172213     
 Born           1   2.7401044436146507E-002
 Born           2   5.4176808921083889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6123543612020663     
 Born           1   2.7401044436159653E-002
 Born           2   5.4176808920684869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8631802881408692     
 Born           1   2.8362761530176965E-002
 Born           2   5.7955674660646322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8036091644142420     
 Born           1   2.7401044436163813E-002
 Born           2   5.4176808930732862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6123543612051998     
 Born           1   2.7401044436144693E-002
 Born           2   5.4176808905493523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4335098857302131     
 Born           1   2.7401044436164656E-002
 Born           2   5.4176808919484007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8087452285143626     
 Born           1   2.8362761530168985E-002
 Born           2   5.7955674658377961E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.97411890554042     
 Born           1   2.2233425820070648E-002
 Born           2   3.4111616018782458E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6025884463269877     
 Born           1   2.8362761530176580E-002
 Born           2   5.7955674661672432E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8036091644138708     
 Born           1   2.7401044436173697E-002
 Born           2   5.4176808898378541E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4335098857304347     
 Born           1   2.7401044436165783E-002
 Born           2   5.4176808925239345E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6123543612049298     
 Born           1   2.7401044436169402E-002
 Born           2   5.4176808917668463E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8087452285143719     
 Born           1   2.8362761530169100E-002
 Born           2   5.7955674666746566E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8631074950172213     
 Born           1   2.7401044436146507E-002
 Born           2   5.4176808921083889E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6123543612020663     
 Born           1   2.7401044436159653E-002
 Born           2   5.4176808920684869E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8631802881408692     
 Born           1   2.8362761530176965E-002
 Born           2   5.7955674660646322E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8036091644142420     
 Born           1   2.7401044436163813E-002
 Born           2   5.4176808930732862E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6123543612051998     
 Born           1   2.7401044436144693E-002
 Born           2   5.4176808905493523E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4335098857302131     
 Born           1   2.7401044436164656E-002
 Born           2   5.4176808919484007E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8087452285143626     
 Born           1   2.8362761530168985E-002
 Born           2   5.7955674658377961E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.894359337876864     
 Born           1   2.2851012695733312E-002
 Born           2   3.5466505829873114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5424136915407063     
 Born           1   2.9212028913631161E-002
 Born           2   6.0446781007468588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8530285197118590     
 Born           1   2.8210708634181365E-002
 Born           2   5.6482261711393184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4764951222720613     
 Born           1   2.8210708634171196E-002
 Born           2   5.6482261742226159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7113831513819200     
 Born           1   2.8210708634186076E-002
 Born           2   5.6482261747644323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8583546697482838     
 Born           1   2.9212028913624479E-002
 Born           2   6.0446781010677975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9489403144354727     
 Born           1   2.8210708634179543E-002
 Born           2   5.6482261724936793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7113831513789872     
 Born           1   2.8210708634186527E-002
 Born           2   5.6482261732476396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9490161163910154     
 Born           1   2.9212028913635051E-002
 Born           2   6.0446781005339221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8530285197122400     
 Born           1   2.8210708634170276E-002
 Born           2   5.6482261742046398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7113831513821900     
 Born           1   2.8210708634156669E-002
 Born           2   5.6482261729152171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4764951222718268     
 Born           1   2.8210708634164305E-002
 Born           2   5.6482261734909393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8583546697482709     
 Born           1   2.9212028913633437E-002
 Born           2   6.0446781011040438E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.21023112867601     
 Born           1   2.2851012695733312E-002
 Born           2   3.5466505829873114E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8460238701687706     
 Born           1   2.9212028913631161E-002
 Born           2   6.0446781007468588E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8530285197118590     
 Born           1   2.8210708634181365E-002
 Born           2   5.6482261711393184E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4764951222720613     
 Born           1   2.8210708634171196E-002
 Born           2   5.6482261742226159E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7113831513819200     
 Born           1   2.8210708634186076E-002
 Born           2   5.6482261747644323E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8583546697482838     
 Born           1   2.9212028913624479E-002
 Born           2   6.0446781010677975E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9489403144354727     
 Born           1   2.8210708634179543E-002
 Born           2   5.6482261724936793E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7113831513789872     
 Born           1   2.8210708634186527E-002
 Born           2   5.6482261732476396E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9490161163910154     
 Born           1   2.9212028913635051E-002
 Born           2   6.0446781005339221E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8530285197122400     
 Born           1   2.8210708634170276E-002
 Born           2   5.6482261742046398E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7113831513821900     
 Born           1   2.8210708634156669E-002
 Born           2   5.6482261729152171E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4764951222718268     
 Born           1   2.8210708634164305E-002
 Born           2   5.6482261734909393E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8583546697482709     
 Born           1   2.9212028913633437E-002
 Born           2   6.0446781011040438E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.387758907006450     
 Born           1   2.3530028736387369E-002
 Born           2   3.6964122970132599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7498547067008232     
 Born           1   3.0150399522249030E-002
 Born           2   6.3210657208432897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9075565550040614     
 Born           1   2.9105176935833123E-002
 Born           2   5.9039781868200285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5239241140793656     
 Born           1   2.9105176935845019E-002
 Born           2   5.9039781865785679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8206491576362449     
 Born           1   2.9105176935848961E-002
 Born           2   5.9039781855858676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9130926486684472     
 Born           1   3.0150399522237512E-002
 Born           2   6.3210657218747441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0436464400255590     
 Born           1   2.9105176935840128E-002
 Born           2   5.9039781847686814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8206491576332304     
 Born           1   2.9105176935839319E-002
 Born           2   5.9039781853707375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0437255657364268     
 Born           1   3.0150399522241515E-002
 Born           2   6.3210657209185903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9075565550044558     
 Born           1   2.9105176935854116E-002
 Born           2   5.9039781863895467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8206491576365238     
 Born           1   2.9105176935823797E-002
 Born           2   5.9039781868394066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5239241140791138     
 Born           1   2.9105176935850196E-002
 Born           2   5.9039781873668981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9130926486684334     
 Born           1   3.0150399522264282E-002
 Born           2   6.3210657198390624E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.48192053963191     
 Born           1   2.3530028736387369E-002
 Born           2   3.6964122970132599E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0292230463852441     
 Born           1   3.0150399522249030E-002
 Born           2   6.3210657208432897E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9075565550040614     
 Born           1   2.9105176935833123E-002
 Born           2   5.9039781868200285E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5239241140793656     
 Born           1   2.9105176935845019E-002
 Born           2   5.9039781865785679E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8206491576362449     
 Born           1   2.9105176935848961E-002
 Born           2   5.9039781855858676E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9130926486684472     
 Born           1   3.0150399522237512E-002
 Born           2   6.3210657218747441E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0436464400255590     
 Born           1   2.9105176935840128E-002
 Born           2   5.9039781847686814E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8206491576332304     
 Born           1   2.9105176935839319E-002
 Born           2   5.9039781853707375E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0437255657364268     
 Born           1   3.0150399522241515E-002
 Born           2   6.3210657209185903E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9075565550044558     
 Born           1   2.9105176935854116E-002
 Born           2   5.9039781863895467E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8206491576365238     
 Born           1   2.9105176935823797E-002
 Born           2   5.9039781868394066E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5239241140791138     
 Born           1   2.9105176935850196E-002
 Born           2   5.9039781873668981E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9130926486684334     
 Born           1   3.0150399522264282E-002
 Born           2   6.3210657198390624E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.774972993728156     
 Born           1   2.4243501307770806E-002
 Born           2   3.8564216348984177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3888399653059373     
 Born           1   3.1146600355086523E-002
 Born           2   6.6186094195376630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9640824276656637     
 Born           1   3.0054207532725301E-002
 Born           2   6.1792051696095315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5730966079118676     
 Born           1   3.0054207532717942E-002
 Born           2   6.1792051693960629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9339249198867536     
 Born           1   3.0054207532735161E-002
 Born           2   6.1792051686802225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9698425481342317     
 Born           1   3.1146600355090325E-002
 Born           2   6.6186094198827862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1418298202765351     
 Born           1   3.0054207532720496E-002
 Born           2   6.1792051692420710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9339249198836486     
 Born           1   3.0054207532721838E-002
 Born           2   6.1792051693684835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1419125024524952     
 Born           1   3.1146600355087848E-002
 Born           2   6.6186094196685330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9640824276660616     
 Born           1   3.0054207532741524E-002
 Born           2   6.1792051690139562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9339249198870343     
 Born           1   3.0054207532707190E-002
 Born           2   6.1792051699984579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5730966079115962     
 Born           1   3.0054207532734797E-002
 Born           2   6.1792051691865314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9698425481342188     
 Born           1   3.1146600355077370E-002
 Born           2   6.6186094210502687E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.95796310414255     
 Born           1   2.4243501307770806E-002
 Born           2   3.8564216348984177E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3888399653059373     
 Born           1   3.1146600355086523E-002
 Born           2   6.6186094195376630E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9640824276656637     
 Born           1   3.0054207532725301E-002
 Born           2   6.1792051696095315E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5730966079118676     
 Born           1   3.0054207532717942E-002
 Born           2   6.1792051693960629E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9339249198867536     
 Born           1   3.0054207532735161E-002
 Born           2   6.1792051686802225E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9698425481342317     
 Born           1   3.1146600355090325E-002
 Born           2   6.6186094198827862E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1418298202765351     
 Born           1   3.0054207532720496E-002
 Born           2   6.1792051692420710E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9339249198836486     
 Born           1   3.0054207532721838E-002
 Born           2   6.1792051693684835E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1419125024524952     
 Born           1   3.1146600355087848E-002
 Born           2   6.6186094196685330E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9640824276660616     
 Born           1   3.0054207532741524E-002
 Born           2   6.1792051690139562E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9339249198870343     
 Born           1   3.0054207532707190E-002
 Born           2   6.1792051699984579E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5730966079115962     
 Born           1   3.0054207532734797E-002
 Born           2   6.1792051691865314E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9698425481342188     
 Born           1   3.1146600355077370E-002
 Born           2   6.6186094210502687E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.799866984319493     
 Born           1   2.4944358379851612E-002
 Born           2   4.0190909727149569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1756792106713227     
 Born           1   3.2144276033974503E-002
 Born           2   6.9252189196961477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0173977193325214     
 Born           1   3.1003450389670797E-002
 Born           2   6.4626224301546548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6194906491741130     
 Born           1   3.1003450389677816E-002
 Born           2   6.4626224289729599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0407828489762441     
 Born           1   3.1003450389668504E-002
 Born           2   6.4626224298651485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0233851976278316     
 Born           1   3.2144276033983760E-002
 Born           2   6.9252189206483604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2344547236963974     
 Born           1   3.1003450389658970E-002
 Born           2   6.4626224299680664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0407828489730555     
 Born           1   3.1003450389665354E-002
 Born           2   6.4626224290613467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2345410385604119     
 Born           1   3.2144276033990928E-002
 Born           2   6.9252189192253180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0173977193329309     
 Born           1   3.1003450389689775E-002
 Born           2   6.4626224292430184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0407828489765309     
 Born           1   3.1003450389664913E-002
 Born           2   6.4626224307515678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6194906491738190     
 Born           1   3.1003450389683971E-002
 Born           2   6.4626224302940982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0233851976278165     
 Born           1   3.2144276033996798E-002
 Born           2   6.9252189191708409E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.38536436313780     
 Born           1   2.4944358379851612E-002
 Born           2   4.0190909727149569E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1756792106713227     
 Born           1   3.2144276033974503E-002
 Born           2   6.9252189196961477E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0173977193325214     
 Born           1   3.1003450389670797E-002
 Born           2   6.4626224301546548E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6194906491741130     
 Born           1   3.1003450389677816E-002
 Born           2   6.4626224289729599E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0407828489762441     
 Born           1   3.1003450389668504E-002
 Born           2   6.4626224298651485E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0233851976278316     
 Born           1   3.2144276033983760E-002
 Born           2   6.9252189206483604E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2344547236963974     
 Born           1   3.1003450389658970E-002
 Born           2   6.4626224299680664E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0407828489730555     
 Born           1   3.1003450389665354E-002
 Born           2   6.4626224290613467E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2345410385604119     
 Born           1   3.2144276033990928E-002
 Born           2   6.9252189192253180E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0173977193329309     
 Born           1   3.1003450389689775E-002
 Born           2   6.4626224292430184E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0407828489765309     
 Born           1   3.1003450389664913E-002
 Born           2   6.4626224307515678E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6194906491738190     
 Born           1   3.1003450389683971E-002
 Born           2   6.4626224302940982E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0233851976278165     
 Born           1   3.2144276033996798E-002
 Born           2   6.9252189191708409E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.956763475273590     
 Born           1   2.5563341021370901E-002
 Born           2   4.1726588670660910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9806942968682506     
 Born           1   3.3058445646492012E-002
 Born           2   7.2215833480704470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600648565467501     
 Born           1   3.1871097974534975E-002
 Born           2   6.7362394231975837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6566478178653683     
 Born           1   3.1871097974531894E-002
 Born           2   6.7362394235679715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1263312118110713     
 Born           1   3.1871097974549963E-002
 Born           2   6.7362394232543295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0662664376573825     
 Born           1   3.3058445646473124E-002
 Born           2   7.2215833483070795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3086168062645172     
 Born           1   3.1871097974528209E-002
 Born           2   6.7362394224359005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1263312118078241     
 Born           1   3.1871097974543072E-002
 Born           2   6.7362394233281582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3087065852192588     
 Born           1   3.3058445646481124E-002
 Born           2   7.2215833489138235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0600648565471600     
 Born           1   3.1871097974545272E-002
 Born           2   6.7362394236777226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1263312118113733     
 Born           1   3.1871097974527474E-002
 Born           2   6.7362394233522912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6566478178650597     
 Born           1   3.1871097974530492E-002
 Born           2   6.7362394234595500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0662664376573665     
 Born           1   3.3058445646477128E-002
 Born           2   7.2215833493951415E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.18353681059182     
 Born           1   2.5563341021370901E-002
 Born           2   4.1726588670660910E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9806942968682506     
 Born           1   3.3058445646492012E-002
 Born           2   7.2215833480704470E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0600648565467501     
 Born           1   3.1871097974534975E-002
 Born           2   6.7362394231975837E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6566478178653683     
 Born           1   3.1871097974531894E-002
 Born           2   6.7362394235679715E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1263312118110713     
 Born           1   3.1871097974549963E-002
 Born           2   6.7362394232543295E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0662664376573825     
 Born           1   3.3058445646473124E-002
 Born           2   7.2215833483070795E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3086168062645172     
 Born           1   3.1871097974528209E-002
 Born           2   6.7362394224359005E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1263312118078241     
 Born           1   3.1871097974543072E-002
 Born           2   6.7362394233281582E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3087065852192588     
 Born           1   3.3058445646481124E-002
 Born           2   7.2215833489138235E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0600648565471600     
 Born           1   3.1871097974545272E-002
 Born           2   6.7362394236777226E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1263312118113733     
 Born           1   3.1871097974527474E-002
 Born           2   6.7362394233522912E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6566478178650597     
 Born           1   3.1871097974530492E-002
 Born           2   6.7362394234595500E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0662664376573665     
 Born           1   3.3058445646477128E-002
 Born           2   7.2215833493951415E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.456395011216038     
 Born           1   2.6015237751819770E-002
 Born           2   4.3019249742323768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7310801941022511     
 Born           1   3.3781547799691475E-002
 Born           2   7.4819822333465851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0831752142184441     
 Born           1   3.2553781896670235E-002
 Born           2   6.9761309471721766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6768308709011257     
 Born           1   3.2553781896650542E-002
 Born           2   6.9761309475348897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1727312994684773     
 Born           1   3.2553781896671879E-002
 Born           2   6.9761309483997306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0895561842856649     
 Born           1   3.3781547799682253E-002
 Born           2   7.4819822340493935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3488576033563149     
 Born           1   3.2553781896648509E-002
 Born           2   6.9761309485685965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1727312994651635     
 Born           1   3.2553781896659167E-002
 Born           2   6.9761309475423137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3489503570278609     
 Born           1   3.3781547799688456E-002
 Born           2   7.4819822325268660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0831752142188562     
 Born           1   3.2553781896663685E-002
 Born           2   6.9761309474824780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1727312994687820     
 Born           1   3.2553781896648044E-002
 Born           2   6.9761309490462255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6768308709007966     
 Born           1   3.2553781896650286E-002
 Born           2   6.9761309486174872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0895561842856520     
 Born           1   3.3781547799698448E-002
 Born           2   7.4819822322838420E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.77602391690868     
 Born           1   2.6015237751819770E-002
 Born           2   4.3019249742323768E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7310801941022511     
 Born           1   3.3781547799691475E-002
 Born           2   7.4819822333465851E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0831752142184441     
 Born           1   3.2553781896670235E-002
 Born           2   6.9761309471721766E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6768308709011257     
 Born           1   3.2553781896650542E-002
 Born           2   6.9761309475348897E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1727312994684773     
 Born           1   3.2553781896671879E-002
 Born           2   6.9761309483997306E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0895561842856649     
 Born           1   3.3781547799682253E-002
 Born           2   7.4819822340493935E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3488576033563149     
 Born           1   3.2553781896648509E-002
 Born           2   6.9761309485685965E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1727312994651635     
 Born           1   3.2553781896659167E-002
 Born           2   6.9761309475423137E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3489503570278609     
 Born           1   3.3781547799688456E-002
 Born           2   7.4819822325268660E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0831752142188562     
 Born           1   3.2553781896663685E-002
 Born           2   6.9761309474824780E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1727312994687820     
 Born           1   3.2553781896648044E-002
 Born           2   6.9761309490462255E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6768308709007966     
 Born           1   3.2553781896650286E-002
 Born           2   6.9761309486174872E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0895561842856520     
 Born           1   3.3781547799698448E-002
 Born           2   7.4819822322838420E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   64.306102951497195     
 Born           1   2.6217908841229633E-002
 Born           2   4.3912371836970030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.338001553370592     
 Born           1   3.4205102445821256E-002
 Born           2   7.6787722189513143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0784276501888810     
 Born           1   3.2947485838563037E-002
 Born           2   7.1566289225847969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6728281050070835     
 Born           1   3.2947485838566874E-002
 Born           2   7.1566289207931365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1633585393066941     
 Born           1   3.2947485838594373E-002
 Born           2   7.1566289193509348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0849310065793651     
 Born           1   3.4205102445819306E-002
 Born           2   7.6787722184028611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3407701486780361     
 Born           1   3.2947485838570927E-002
 Born           2   7.1566289205556962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1633585393033625     
 Born           1   3.2947485838575166E-002
 Born           2   7.1566289204348240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3408650491882685     
 Born           1   3.4205102445808135E-002
 Born           2   7.6787722192524216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0784276501892918     
 Born           1   3.2947485838585061E-002
 Born           2   7.1566289206494553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1633585393069970     
 Born           1   3.2947485838582223E-002
 Born           2   7.1566289200691117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6728281050067344     
 Born           1   3.2947485838578039E-002
 Born           2   7.1566289210154386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0849310065793607     
 Born           1   3.4205102445805116E-002
 Born           2   7.6787722200365071E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.18103279242871     
 Born           1   2.6217908841229633E-002
 Born           2   4.3912371836970030E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.338001553370592     
 Born           1   3.4205102445821256E-002
 Born           2   7.6787722189513143E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0784276501888810     
 Born           1   3.2947485838563037E-002
 Born           2   7.1566289225847969E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6728281050070835     
 Born           1   3.2947485838566874E-002
 Born           2   7.1566289207931365E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1633585393066941     
 Born           1   3.2947485838594373E-002
 Born           2   7.1566289193509348E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0849310065793651     
 Born           1   3.4205102445819306E-002
 Born           2   7.6787722184028611E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3407701486780361     
 Born           1   3.2947485838570927E-002
 Born           2   7.1566289205556962E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1633585393033625     
 Born           1   3.2947485838575166E-002
 Born           2   7.1566289204348240E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3408650491882685     
 Born           1   3.4205102445808135E-002
 Born           2   7.6787722192524216E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0784276501892918     
 Born           1   3.2947485838585061E-002
 Born           2   7.1566289206494553E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1633585393069970     
 Born           1   3.2947485838582223E-002
 Born           2   7.1566289200691117E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6728281050067344     
 Born           1   3.2947485838578039E-002
 Born           2   7.1566289210154386E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0849310065793607     
 Born           1   3.4205102445805116E-002
 Born           2   7.6787722200365071E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.562505815712427     
 Born           1   2.6121351020990488E-002
 Born           2   4.4294957175022734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.723887291011238     
 Born           1   3.4255185739337640E-002
 Born           2   7.7905328937218332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0412091261455840     
 Born           1   3.2981684694178275E-002
 Born           2   7.2579084503179137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6406284682238201     
 Born           1   3.2981684694148521E-002
 Born           2   7.2579084502356675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0889706654623694     
 Born           1   3.2981684694170649E-002
 Born           2   7.2579084504083944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0477616761851962     
 Born           1   3.4255185739340006E-002
 Born           2   7.7905328938330452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2763439794403659     
 Born           1   3.2981684694156528E-002
 Born           2   7.2579084508698891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0889706654590521     
 Born           1   3.2981684694147848E-002
 Born           2   7.2579084505289130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2764399451107886     
 Born           1   3.4255185739318836E-002
 Born           2   7.7905328941002021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0412091261459802     
 Born           1   3.2981684694165535E-002
 Born           2   7.2579084508482403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0889706654626767     
 Born           1   3.2981684694156292E-002
 Born           2   7.2579084504219361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6406284682234604     
 Born           1   3.2981684694178226E-002
 Born           2   7.2579084504651361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0477616761851940     
 Born           1   3.4255185739326385E-002
 Born           2   7.7905328939642228E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   786.66560881223950     
 Born           1   2.6121351020990488E-002
 Born           2   4.4294957175022734E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.723887291011238     
 Born           1   3.4255185739337640E-002
 Born           2   7.7905328937218332E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0412091261455840     
 Born           1   3.2981684694178275E-002
 Born           2   7.2579084503179137E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6406284682238201     
 Born           1   3.2981684694148521E-002
 Born           2   7.2579084502356675E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0889706654623694     
 Born           1   3.2981684694170649E-002
 Born           2   7.2579084504083944E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0477616761851962     
 Born           1   3.4255185739340006E-002
 Born           2   7.7905328938330452E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2763439794403659     
 Born           1   3.2981684694156528E-002
 Born           2   7.2579084508698891E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0889706654590521     
 Born           1   3.2981684694147848E-002
 Born           2   7.2579084505289130E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2764399451107886     
 Born           1   3.4255185739318836E-002
 Born           2   7.7905328941002021E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0412091261459802     
 Born           1   3.2981684694165535E-002
 Born           2   7.2579084508482403E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0889706654626767     
 Born           1   3.2981684694156292E-002
 Born           2   7.2579084504219361E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6406284682234604     
 Born           1   3.2981684694178226E-002
 Born           2   7.2579084504651361E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0477616761851940     
 Born           1   3.4255185739326385E-002
 Born           2   7.7905328939642228E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.656288422024460     
 Born           1   2.5732624614871993E-002
 Born           2   4.4148967191848460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.854899481379711     
 Born           1   3.3925924028981168E-002
 Born           2   7.8105272489476646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9731900126984105     
 Born           1   3.2651471923635142E-002
 Born           2   7.2738459508080858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5816761482282993     
 Born           1   3.2651471923631992E-002
 Born           2   7.2738459512967940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9529051755737452     
 Born           1   3.2651471923630791E-002
 Born           2   7.2738459517587888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9797153191067332     
 Born           1   3.3925924028969080E-002
 Born           2   7.8105272489490077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1584692660143041     
 Born           1   3.2651471923630389E-002
 Born           2   7.2738459506496052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9529051755704705     
 Born           1   3.2651471923626656E-002
 Born           2   7.2738459515489225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1585651497276270     
 Born           1   3.3925924028980960E-002
 Born           2   7.8105272490187585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9731900126987907     
 Born           1   3.2651471923636079E-002
 Born           2   7.2738459513266190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9529051755740410     
 Born           1   3.2651471923616587E-002
 Born           2   7.2738459514193427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5816761482279267     
 Born           1   3.2651471923633268E-002
 Born           2   7.2738459518756563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9797153191067349     
 Born           1   3.3925924028979537E-002
 Born           2   7.8105272481042177E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.04683531944795     
 Born           1   2.5732624614871993E-002
 Born           2   4.4148967191848460E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.854899481379711     
 Born           1   3.3925924028981168E-002
 Born           2   7.8105272489476646E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9731900126984105     
 Born           1   3.2651471923635142E-002
 Born           2   7.2738459508080858E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5816761482282993     
 Born           1   3.2651471923631992E-002
 Born           2   7.2738459512967940E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9529051755737452     
 Born           1   3.2651471923630791E-002
 Born           2   7.2738459517587888E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9797153191067332     
 Born           1   3.3925924028969080E-002
 Born           2   7.8105272489490077E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1584692660143041     
 Born           1   3.2651471923630389E-002
 Born           2   7.2738459506496052E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9529051755704705     
 Born           1   3.2651471923626656E-002
 Born           2   7.2738459515489225E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1585651497276270     
 Born           1   3.3925924028980960E-002
 Born           2   7.8105272490187585E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9731900126987907     
 Born           1   3.2651471923636079E-002
 Born           2   7.2738459513266190E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9529051755740410     
 Born           1   3.2651471923616587E-002
 Born           2   7.2738459514193427E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5816761482279267     
 Born           1   3.2651471923633268E-002
 Born           2   7.2738459518756563E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9797153191067349     
 Born           1   3.3925924028979537E-002
 Born           2   7.8105272481042177E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.643463449742228     
 Born           1   2.5119283980086667E-002
 Born           2   4.3562795686373513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.756581712262218     
 Born           1   3.3288975482905200E-002
 Born           2   7.7501890129418716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8826127773150865     
 Born           1   3.2026504160969985E-002
 Born           2   7.2152310561926663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5031228171822888     
 Born           1   3.2026504160958841E-002
 Born           2   7.2152310568527990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7716590848455294     
 Born           1   3.2026504160972281E-002
 Born           2   7.2152310562586793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8890464820511728     
 Born           1   3.3288975482912923E-002
 Born           2   7.7501890126194502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0014396985794862     
 Born           1   3.2026504160957606E-002
 Born           2   7.2152310560217811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7716590848423355     
 Born           1   3.2026504160955184E-002
 Born           2   7.2152310568322845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0015345154879221     
 Born           1   3.3288975482904430E-002
 Born           2   7.7501890131484636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8826127773154564     
 Born           1   3.2026504160970491E-002
 Born           2   7.2152310566698873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7716590848458145     
 Born           1   3.2026504160949272E-002
 Born           2   7.2152310570852045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5031228171819131     
 Born           1   3.2026504160963983E-002
 Born           2   7.2152310560052524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8890464820511794     
 Born           1   3.3288975482905797E-002
 Born           2   7.7501890134991244E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   706.32424329293133     
 Born           1   2.5119283980086667E-002
 Born           2   4.3562795686373513E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.756581712262218     
 Born           1   3.3288975482905200E-002
 Born           2   7.7501890129418716E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8826127773150865     
 Born           1   3.2026504160969985E-002
 Born           2   7.2152310561926663E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5031228171822888     
 Born           1   3.2026504160958841E-002
 Born           2   7.2152310568527990E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7716590848455294     
 Born           1   3.2026504160972281E-002
 Born           2   7.2152310562586793E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8890464820511728     
 Born           1   3.3288975482912923E-002
 Born           2   7.7501890126194502E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0014396985794862     
 Born           1   3.2026504160957606E-002
 Born           2   7.2152310560217811E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7716590848423355     
 Born           1   3.2026504160955184E-002
 Born           2   7.2152310568322845E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0015345154879221     
 Born           1   3.3288975482904430E-002
 Born           2   7.7501890131484636E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8826127773154564     
 Born           1   3.2026504160970491E-002
 Born           2   7.2152310566698873E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7716590848458145     
 Born           1   3.2026504160949272E-002
 Born           2   7.2152310570852045E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5031228171819131     
 Born           1   3.2026504160963983E-002
 Born           2   7.2152310560052524E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8890464820511794     
 Born           1   3.3288975482905797E-002
 Born           2   7.7501890134991244E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   55.147826035360147     
 Born           1   2.4387787659396365E-002
 Born           2   4.2700502610912045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.501108260329653     
 Born           1   3.2471185024513231E-002
 Born           2   7.6351341423661331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7818844217398224     
 Born           1   3.1229339737494245E-002
 Born           2   7.1060207112202660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4157383484077228     
 Born           1   3.1229339737487469E-002
 Born           2   7.1060207113007545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5700699022235858     
 Born           1   3.1229339737510551E-002
 Born           2   7.1060207107471351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7881856713691548     
 Born           1   3.2471185024507972E-002
 Born           2   7.6351341428613532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8267770117951114     
 Born           1   3.1229339737494755E-002
 Born           2   7.1060207103497777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5700699022204745     
 Born           1   3.1229339737494800E-002
 Born           2   7.1060207110017003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8268701131158505     
 Born           1   3.2471185024517082E-002
 Born           2   7.6351341425833299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7818844217401621     
 Born           1   3.1229339737505555E-002
 Born           2   7.1060207107914627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5700699022238629     
 Born           1   3.1229339737482757E-002
 Born           2   7.1060207115887755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4157383484073418     
 Born           1   3.1229339737504049E-002
 Born           2   7.1060207106307839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7881856713691660     
 Born           1   3.2471185024520823E-002
 Born           2   7.6351341421672240E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   667.80915043915195     
 Born           1   2.4387787659396365E-002
 Born           2   4.2700502610912045E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.501108260329653     
 Born           1   3.2471185024513231E-002
 Born           2   7.6351341423661331E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7818844217398224     
 Born           1   3.1229339737494245E-002
 Born           2   7.1060207112202660E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4157383484077228     
 Born           1   3.1229339737487469E-002
 Born           2   7.1060207113007545E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5700699022235858     
 Born           1   3.1229339737510551E-002
 Born           2   7.1060207107471351E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7881856713691548     
 Born           1   3.2471185024507972E-002
 Born           2   7.6351341428613532E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8267770117951114     
 Born           1   3.1229339737494755E-002
 Born           2   7.1060207103497777E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5700699022204745     
 Born           1   3.1229339737494800E-002
 Born           2   7.1060207110017003E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8268701131158505     
 Born           1   3.2471185024517082E-002
 Born           2   7.6351341425833299E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7818844217401621     
 Born           1   3.1229339737505555E-002
 Born           2   7.1060207107914627E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5700699022238629     
 Born           1   3.1229339737482757E-002
 Born           2   7.1060207115887755E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4157383484073418     
 Born           1   3.1229339737504049E-002
 Born           2   7.1060207106307839E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7881856713691660     
 Born           1   3.2471185024520823E-002
 Born           2   7.6351341421672240E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   47.061404017378671     
 Born           1   2.3651584464334241E-002
 Born           2   4.1748842325952926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.184286639897241     
 Born           1   3.1615624082847502E-002
 Born           2   7.4966026188651616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6840353039207110     
 Born           1   3.0397890610341795E-002
 Born           2   6.9753577829180657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3308362357669310     
 Born           1   3.0397890610325416E-002
 Born           2   6.9753577834749621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3742258242664231     
 Born           1   3.0397890610355041E-002
 Born           2   6.9753577829498070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6901907250637698     
 Born           1   3.1615624082851700E-002
 Born           2   7.4966026194999308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6570874653265015     
 Born           1   3.0397890610346159E-002
 Born           2   6.9753577833979756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3742258242634158     
 Born           1   3.0397890610341208E-002
 Born           2   6.9753577831220624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6571786033609142     
 Born           1   3.1615624082857216E-002
 Born           2   7.4966026191214941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6840353039210418     
 Born           1   3.0397890610357078E-002
 Born           2   6.9753577823557334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3742258242666940     
 Born           1   3.0397890610332774E-002
 Born           2   6.9753577835939600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3308362357665544     
 Born           1   3.0397890610352835E-002
 Born           2   6.9753577822908181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6901907250637831     
 Born           1   3.1615624082852796E-002
 Born           2   7.4966026198188394E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   634.28892129024996     
 Born           1   2.3651584464334241E-002
 Born           2   4.1748842325952926E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.184286639897241     
 Born           1   3.1615624082847502E-002
 Born           2   7.4966026188651616E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6840353039207110     
 Born           1   3.0397890610341795E-002
 Born           2   6.9753577829180657E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3308362357669310     
 Born           1   3.0397890610325416E-002
 Born           2   6.9753577834749621E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3742258242664231     
 Born           1   3.0397890610355041E-002
 Born           2   6.9753577829498070E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6901907250637698     
 Born           1   3.1615624082851700E-002
 Born           2   7.4966026194999308E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6570874653265015     
 Born           1   3.0397890610346159E-002
 Born           2   6.9753577833979756E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3742258242634158     
 Born           1   3.0397890610341208E-002
 Born           2   6.9753577831220624E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6571786033609142     
 Born           1   3.1615624082857216E-002
 Born           2   7.4966026191214941E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6840353039210418     
 Born           1   3.0397890610357078E-002
 Born           2   6.9753577823557334E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3742258242666940     
 Born           1   3.0397890610332774E-002
 Born           2   6.9753577835939600E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3308362357665544     
 Born           1   3.0397890610352835E-002
 Born           2   6.9753577822908181E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6901907250637831     
 Born           1   3.1615624082852796E-002
 Born           2   7.4966026198188394E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   38.214405733849482     
 Born           1   2.3006779337551211E-002
 Born           2   4.0873137648791311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8749996152723352     
 Born           1   3.0848639781416932E-002
 Born           2   7.3635270543266320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6000108265903905     
 Born           1   2.9653761196857770E-002
 Born           2   6.8501938789456262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579213312467696     
 Born           1   2.9653761196842706E-002
 Born           2   6.8501938787178095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2060425184873704     
 Born           1   2.9653761196862562E-002
 Born           2   6.8501938790335062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6060319075147853     
 Born           1   3.0848639781416717E-002
 Born           2   7.3635270541498867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5113622026784403     
 Born           1   2.9653761196842897E-002
 Born           2   6.8501938787982194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2060425184844430     
 Born           1   2.9653761196846918E-002
 Born           2   6.8501938786553121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5114514972539768     
 Born           1   3.0848639781410322E-002
 Born           2   7.3635270554044970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6000108265907000     
 Born           1   2.9653761196860209E-002
 Born           2   6.8501938788264412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2060425184876324     
 Born           1   2.9653761196848018E-002
 Born           2   6.8501938788357260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2579213312463913     
 Born           1   2.9653761196864897E-002
 Born           2   6.8501938788382332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6060319075148022     
 Born           1   3.0848639781411495E-002
 Born           2   7.3635270551450894E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   607.63103181729366     
 Born           1   2.3006779337551211E-002
 Born           2   4.0873137648791311E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8749996152723352     
 Born           1   3.0848639781416932E-002
 Born           2   7.3635270543266320E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6000108265903905     
 Born           1   2.9653761196857770E-002
 Born           2   6.8501938789456262E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2579213312467696     
 Born           1   2.9653761196842706E-002
 Born           2   6.8501938787178095E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2060425184873704     
 Born           1   2.9653761196862562E-002
 Born           2   6.8501938790335062E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6060319075147853     
 Born           1   3.0848639781416717E-002
 Born           2   7.3635270541498867E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5113622026784403     
 Born           1   2.9653761196842897E-002
 Born           2   6.8501938787982194E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2060425184844430     
 Born           1   2.9653761196846918E-002
 Born           2   6.8501938786553121E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5114514972539768     
 Born           1   3.0848639781410322E-002
 Born           2   7.3635270554044970E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6000108265907000     
 Born           1   2.9653761196860209E-002
 Born           2   6.8501938788264412E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2060425184876324     
 Born           1   2.9653761196848018E-002
 Born           2   6.8501938788357260E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2579213312463913     
 Born           1   2.9653761196864897E-002
 Born           2   6.8501938788382332E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6060319075148022     
 Born           1   3.0848639781411495E-002
 Born           2   7.3635270551450894E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   29.185966159003463     
 Born           1   2.2522269586909324E-002
 Born           2   4.0196307359773300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6300037906015454     
 Born           1   3.0263998898709541E-002
 Born           2   7.2581864176101557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5375901929056424     
 Born           1   2.9087086142358352E-002
 Born           2   6.7512604329413131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2037500472672398     
 Born           1   2.9087086142343978E-002
 Born           2   6.7512604325517742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0810972257064302     
 Born           1   2.9087086142358019E-002
 Born           2   6.7512604327234481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5435072561225849     
 Born           1   3.0263998898710825E-002
 Born           2   7.2581864164109020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4031001029355945     
 Born           1   2.9087086142345384E-002
 Born           2   6.7512604328245744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0810972257035596     
 Born           1   2.9087086142341251E-002
 Born           2   6.7512604324744476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4031879551426050     
 Born           1   3.0263998898713715E-002
 Born           2   7.2581864174653835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5375901929059475     
 Born           1   2.9087086142360039E-002
 Born           2   6.7512604327401814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0810972257066789     
 Born           1   2.9087086142341432E-002
 Born           2   6.7512604325039704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2037500472668690     
 Born           1   2.9087086142357138E-002
 Born           2   6.7512604330543033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5435072561226013     
 Born           1   3.0263998898714638E-002
 Born           2   7.2581864173737603E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   588.83698888781259     
 Born           1   2.2522269586909324E-002
 Born           2   4.0196307359773300E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6300037906015454     
 Born           1   3.0263998898709541E-002
 Born           2   7.2581864176101557E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5375901929056424     
 Born           1   2.9087086142358352E-002
 Born           2   6.7512604329413131E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2037500472672398     
 Born           1   2.9087086142343978E-002
 Born           2   6.7512604325517742E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0810972257064302     
 Born           1   2.9087086142358019E-002
 Born           2   6.7512604327234481E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5435072561225849     
 Born           1   3.0263998898710825E-002
 Born           2   7.2581864164109020E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4031001029355945     
 Born           1   2.9087086142345384E-002
 Born           2   6.7512604328245744E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0810972257035596     
 Born           1   2.9087086142341251E-002
 Born           2   6.7512604324744476E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4031879551426050     
 Born           1   3.0263998898713715E-002
 Born           2   7.2581864174653835E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5375901929059475     
 Born           1   2.9087086142360039E-002
 Born           2   6.7512604327401814E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0810972257066789     
 Born           1   2.9087086142341432E-002
 Born           2   6.7512604325039704E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2037500472668690     
 Born           1   2.9087086142357138E-002
 Born           2   6.7512604330543033E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5435072561226013     
 Born           1   3.0263998898714638E-002
 Born           2   7.2581864173737603E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   20.281520348524616     
 Born           1   2.2240566307134044E-002
 Born           2   3.9796688671180930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4839313622513846     
 Born           1   2.9921280481302812E-002
 Born           2   7.1951830430216009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5015230572858069     
 Born           1   2.8755074161283443E-002
 Born           2   6.6921337299435417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1724481892948000     
 Born           1   2.8755074161269645E-002
 Born           2   6.6921337295712687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0089014471138027     
 Born           1   2.8755074161284765E-002
 Born           2   6.6921337296837615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5073786174880714     
 Born           1   2.9921280481303401E-002
 Born           2   7.1951830430065915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3405438112553050     
 Born           1   2.8755074161274777E-002
 Born           2   6.6921337293715519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0089014471109827     
 Born           1   2.8755074161276650E-002
 Born           2   6.6921337297130579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3406308058507452     
 Born           1   2.9921280481303346E-002
 Born           2   7.1951830426513730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5015230572861027     
 Born           1   2.8755074161285553E-002
 Born           2   6.6921337294035968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0089014471140567     
 Born           1   2.8755074161272591E-002
 Born           2   6.6921337294303021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1724481892944234     
 Born           1   2.8755074161287360E-002
 Born           2   6.6921337294081505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5073786174880932     
 Born           1   2.9921280481296771E-002
 Born           2   7.1951830433862642E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   578.31975629372437     
 Born           1   2.2240566307134044E-002
 Born           2   3.9796688671180930E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4839313622513846     
 Born           1   2.9921280481302812E-002
 Born           2   7.1951830430216009E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5015230572858069     
 Born           1   2.8755074161283443E-002
 Born           2   6.6921337299435417E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1724481892948000     
 Born           1   2.8755074161269645E-002
 Born           2   6.6921337295712687E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0089014471138027     
 Born           1   2.8755074161284765E-002
 Born           2   6.6921337296837615E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5073786174880714     
 Born           1   2.9921280481303401E-002
 Born           2   7.1951830430065915E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3405438112553050     
 Born           1   2.8755074161274777E-002
 Born           2   6.6921337293715519E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0089014471109827     
 Born           1   2.8755074161276650E-002
 Born           2   6.6921337297130579E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3406308058507452     
 Born           1   2.9921280481303346E-002
 Born           2   7.1951830426513730E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5015230572861027     
 Born           1   2.8755074161285553E-002
 Born           2   6.6921337294035968E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0089014471140567     
 Born           1   2.8755074161272591E-002
 Born           2   6.6921337294303021E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1724481892944234     
 Born           1   2.8755074161287360E-002
 Born           2   6.6921337294081505E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5073786174880932     
 Born           1   2.9921280481296771E-002
 Born           2   7.1951830433862642E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.896690526666148     
 Born           1   2.1122328808729111E-002
 Born           2   3.8174545803975811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8865814572609647     
 Born           1   2.8543762340050658E-002
 Born           2   6.9346066930538040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3596430641619079     
 Born           1   2.7421615067010088E-002
 Born           2   6.4478466686667448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0493061231016130     
 Born           1   2.7421615067000683E-002
 Born           2   6.4478466685562050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7248910655566494     
 Born           1   2.7421615067009734E-002
 Born           2   6.4478466685687994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3652482455957946     
 Born           1   2.8543762340052053E-002
 Born           2   6.9346066926454324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0944518247998110     
 Born           1   2.7421615066997328E-002
 Born           2   6.4478466687332118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7248910655539733     
 Born           1   2.7421615066997897E-002
 Born           2   6.4478466686089365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0945352999646563     
 Born           1   2.8543762340054690E-002
 Born           2   6.9346066924073322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3596430641621922     
 Born           1   2.7421615067006546E-002
 Born           2   6.4478466691348667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7248910655568936     
 Born           1   2.7421615066991548E-002
 Born           2   6.4478466687005001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0493061231012395     
 Born           1   2.7421615067009603E-002
 Born           2   6.4478466683824101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3652482455958252     
 Born           1   2.8543762340049187E-002
 Born           2   6.9346066930335063E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   539.06337699768210     
 Born           1   2.1122328808729111E-002
 Born           2   3.8174545803975811E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8865814572609647     
 Born           1   2.8543762340050658E-002
 Born           2   6.9346066930538040E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3596430641619079     
 Born           1   2.7421615067010088E-002
 Born           2   6.4478466686667448E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0493061231016130     
 Born           1   2.7421615067000683E-002
 Born           2   6.4478466685562050E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7248910655566494     
 Born           1   2.7421615067009734E-002
 Born           2   6.4478466685687994E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3652482455957946     
 Born           1   2.8543762340052053E-002
 Born           2   6.9346066926454324E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0944518247998110     
 Born           1   2.7421615066997328E-002
 Born           2   6.4478466687332118E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7248910655539733     
 Born           1   2.7421615066997897E-002
 Born           2   6.4478466686089365E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0945352999646563     
 Born           1   2.8543762340054690E-002
 Born           2   6.9346066924073322E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3596430641621922     
 Born           1   2.7421615067006546E-002
 Born           2   6.4478466691348667E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7248910655568936     
 Born           1   2.7421615066991548E-002
 Born           2   6.4478466687005001E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0493061231012395     
 Born           1   2.7421615067009603E-002
 Born           2   6.4478466683824101E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3652482455958252     
 Born           1   2.8543762340049187E-002
 Born           2   6.9346066930335063E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.85038359552466     
 Born           1   1.7237655148032289E-002
 Born           2   3.2241979960735231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7624907980502620     
 Born           1   2.3608341209827827E-002
 Born           2   5.9402313488225563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8774042230956101     
 Born           1   2.2652583126260305E-002
 Born           2   5.5176803979960821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6306884337312448     
 Born           1   2.2652583126256003E-002
 Born           2   5.5176803975617575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7594872962530652     
 Born           1   2.2652583126263913E-002
 Born           2   5.5176803977817685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8820833739943372     
 Born           1   2.3608341209826446E-002
 Born           2   5.9402313489229880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2579191445700380     
 Born           1   2.2652583126251728E-002
 Born           2   5.5176803980304899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7594872962508790     
 Born           1   2.2652583126253345E-002
 Born           2   5.5176803977644267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2579893618449343     
 Born           1   2.3608341209822213E-002
 Born           2   5.9402313485287125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8774042230958232     
 Born           1   2.2652583126267535E-002
 Born           2   5.5176803975365410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7594872962532659     
 Born           1   2.2652583126250857E-002
 Born           2   5.5176803977641448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6306884337309200     
 Born           1   2.2652583126263684E-002
 Born           2   5.5176803981015546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8820833739943694     
 Born           1   2.3608341209823816E-002
 Born           2   5.9402313489141687E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.77513951671688     
 Born           1   1.7237655148032289E-002
 Born           2   3.2241979960735231E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7624907980502620     
 Born           1   2.3608341209827827E-002
 Born           2   5.9402313488225563E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8774042230956101     
 Born           1   2.2652583126260305E-002
 Born           2   5.5176803979960821E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6306884337312448     
 Born           1   2.2652583126256003E-002
 Born           2   5.5176803975617575E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7594872962530652     
 Born           1   2.2652583126263913E-002
 Born           2   5.5176803977817685E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8820833739943372     
 Born           1   2.3608341209826446E-002
 Born           2   5.9402313489229880E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2579191445700380     
 Born           1   2.2652583126251728E-002
 Born           2   5.5176803980304899E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7594872962508790     
 Born           1   2.2652583126253345E-002
 Born           2   5.5176803977644267E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2579893618449343     
 Born           1   2.3608341209822213E-002
 Born           2   5.9402313485287125E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8774042230958232     
 Born           1   2.2652583126267535E-002
 Born           2   5.5176803975365410E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7594872962532659     
 Born           1   2.2652583126250857E-002
 Born           2   5.5176803977641448E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6306884337309200     
 Born           1   2.2652583126263684E-002
 Born           2   5.5176803981015546E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8820833739943694     
 Born           1   2.3608341209823816E-002
 Born           2   5.9402313489141687E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.977369619234821     
 Born           1   1.3630786956676520E-002
 Born           2   2.6464901222784011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9198786137357118     
 Born           1   1.8890400263139078E-002
 Born           2   4.9361465311406997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4410128304826388     
 Born           1   1.8101356286733296E-002
 Born           2   4.5801075733705952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2517967076646983     
 Born           1   1.8101356286726510E-002
 Born           2   4.5801075737375055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8857855503773737     
 Born           1   1.8101356286736814E-002
 Born           2   4.5801075731300345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4447730871906104     
 Born           1   1.8890400263138984E-002
 Born           2   4.9361465310936101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5008252592830718     
 Born           1   1.8101356286724348E-002
 Born           2   4.5801075738769745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8857855503756547     
 Born           1   1.8101356286723765E-002
 Born           2   4.5801075733983935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5008820804756526     
 Born           1   1.8890400263138176E-002
 Born           2   4.9361465308342615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4410128304827974     
 Born           1   1.8101356286738722E-002
 Born           2   4.5801075732885719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8857855503775158     
 Born           1   1.8101356286727613E-002
 Born           2   4.5801075735250425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2517967076644279     
 Born           1   1.8101356286732460E-002
 Born           2   4.5801075735288765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4447730871906252     
 Born           1   1.8890400263139342E-002
 Born           2   4.9361465309827707E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.81975211035052     
 Born           1   1.3630786956676520E-002
 Born           2   2.6464901222784011E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9198786137357118     
 Born           1   1.8890400263139078E-002
 Born           2   4.9361465311406997E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4410128304826388     
 Born           1   1.8101356286733296E-002
 Born           2   4.5801075733705952E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2517967076646983     
 Born           1   1.8101356286726510E-002
 Born           2   4.5801075737375055E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8857855503773737     
 Born           1   1.8101356286736814E-002
 Born           2   4.5801075731300345E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4447730871906104     
 Born           1   1.8890400263138984E-002
 Born           2   4.9361465310936101E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5008252592830718     
 Born           1   1.8101356286724348E-002
 Born           2   4.5801075738769745E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8857855503756547     
 Born           1   1.8101356286723765E-002
 Born           2   4.5801075733983935E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5008820804756526     
 Born           1   1.8890400263138176E-002
 Born           2   4.9361465308342615E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4410128304827974     
 Born           1   1.8101356286738722E-002
 Born           2   4.5801075732885719E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8857855503775158     
 Born           1   1.8101356286727613E-002
 Born           2   4.5801075735250425E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2517967076644279     
 Born           1   1.8101356286732460E-002
 Born           2   4.5801075735288765E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4447730871906252     
 Born           1   1.8890400263139342E-002
 Born           2   4.9361465309827707E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.840995386196333     
 Born           1   1.3279757383341835E-002
 Born           2   2.6193903618331099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0768744336150773     
 Born           1   1.8515696053650572E-002
 Born           2   4.9090373511097898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3786892093606862     
 Born           1   1.7731320371663035E-002
 Born           2   4.5533550775706963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1977755126610061     
 Born           1   1.7731320371655996E-002
 Born           2   4.5533550769207049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7611075071247404     
 Born           1   1.7731320371665773E-002
 Born           2   4.5533550771990955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3824186661019047     
 Born           1   1.8515696053652816E-002
 Born           2   4.9090373512081852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3928141673898464     
 Born           1   1.7731320371654213E-002
 Born           2   4.5533550772917887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7611075071230768     
 Born           1   1.7731320371658591E-002
 Born           2   4.5533550772033645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3928708202223388     
 Born           1   1.8515696053648105E-002
 Born           2   4.9090373518723248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3786892093608276     
 Born           1   1.7731320371665374E-002
 Born           2   4.5533550769649756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7611075071248838     
 Born           1   1.7731320371655208E-002
 Born           2   4.5533550768201878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1977755126607241     
 Born           1   1.7731320371660111E-002
 Born           2   4.5533550771590600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3824186661019349     
 Born           1   1.8515696053650020E-002
 Born           2   4.9090373519470737E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.35872157823428     
 Born           1   1.3279757383341835E-002
 Born           2   2.6193903618331099E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0768744336150773     
 Born           1   1.8515696053650572E-002
 Born           2   4.9090373511097898E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3786892093606862     
 Born           1   1.7731320371663035E-002
 Born           2   4.5533550775706963E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1977755126610061     
 Born           1   1.7731320371655996E-002
 Born           2   4.5533550769207049E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7611075071247404     
 Born           1   1.7731320371665773E-002
 Born           2   4.5533550771990955E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3824186661019047     
 Born           1   1.8515696053652816E-002
 Born           2   4.9090373512081852E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3928141673898464     
 Born           1   1.7731320371654213E-002
 Born           2   4.5533550772917887E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7611075071230768     
 Born           1   1.7731320371658591E-002
 Born           2   4.5533550772033645E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3928708202223388     
 Born           1   1.8515696053648105E-002
 Born           2   4.9090373518723248E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3786892093608276     
 Born           1   1.7731320371665374E-002
 Born           2   4.5533550769649756E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7611075071248838     
 Born           1   1.7731320371655208E-002
 Born           2   4.5533550768201878E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1977755126607241     
 Born           1   1.7731320371660111E-002
 Born           2   4.5533550771590600E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3824186661019349     
 Born           1   1.8515696053650020E-002
 Born           2   4.9090373519470737E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.199825522937175     
 Born           1   1.4110695277045013E-002
 Born           2   2.8187753397429783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2381852828044160     
 Born           1   1.9811873130446560E-002
 Born           2   5.3059735020098430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4346290805187203     
 Born           1   1.8962159575213289E-002
 Born           2   4.9206625474229575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2465582871027119     
 Born           1   1.8962159575209331E-002
 Born           2   4.9206625475645598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8733420241454266     
 Born           1   1.8962159575220117E-002
 Born           2   4.9206625476571974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4387132667177076     
 Born           1   1.9811873130456615E-002
 Born           2   5.3059735013604242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4901329409356276     
 Born           1   1.8962159575210153E-002
 Born           2   4.9206625470903799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8733420241436352     
 Born           1   1.8962159575211454E-002
 Born           2   4.9206625470091284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4901954258250578     
 Born           1   1.9811873130458499E-002
 Born           2   5.3059735011831443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4346290805188793     
 Born           1   1.8962159575219236E-002
 Born           2   4.9206625475664138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8733420241455749     
 Born           1   1.8962159575211458E-002
 Born           2   4.9206625470649940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2465582871023995     
 Born           1   1.8962159575217685E-002
 Born           2   4.9206625473045376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4387132667177289     
 Born           1   1.9811873130457795E-002
 Born           2   5.3059735014756539E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.20529872574554     
 Born           1   1.4110695277045013E-002
 Born           2   2.8187753397429783E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2381852828044160     
 Born           1   1.9811873130446560E-002
 Born           2   5.3059735020098430E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4346290805187203     
 Born           1   1.8962159575213289E-002
 Born           2   4.9206625474229575E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2465582871027119     
 Born           1   1.8962159575209331E-002
 Born           2   4.9206625475645598E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8733420241454266     
 Born           1   1.8962159575220117E-002
 Born           2   4.9206625476571974E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4387132667177076     
 Born           1   1.9811873130456615E-002
 Born           2   5.3059735013604242E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4901329409356276     
 Born           1   1.8962159575210153E-002
 Born           2   4.9206625470903799E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8733420241436352     
 Born           1   1.8962159575211454E-002
 Born           2   4.9206625470091284E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4901954258250578     
 Born           1   1.9811873130458499E-002
 Born           2   5.3059735011831443E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4346290805188793     
 Born           1   1.8962159575219236E-002
 Born           2   4.9206625475664138E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8733420241455749     
 Born           1   1.8962159575211458E-002
 Born           2   4.9206625470649940E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2465582871023995     
 Born           1   1.8962159575217685E-002
 Born           2   4.9206625473045376E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4387132667177289     
 Born           1   1.9811873130457795E-002
 Born           2   5.3059735014756539E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.619265356555438     
 Born           1   1.5008042757405412E-002
 Born           2   3.0313526101605700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6038861605864607     
 Born           1   2.1216742635135028E-002
 Born           2   5.7318561716718965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4972344492494341     
 Born           1   2.0296981673395047E-002
 Born           2   5.3148296202964845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3011432351223557     
 Born           1   2.0296981673383247E-002
 Born           2   5.3148296204822260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9989381520851519     
 Born           1   2.0296981673396778E-002
 Born           2   5.3148296203543498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5017039643913221     
 Born           1   2.1216742635133276E-002
 Born           2   5.7318561722350196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5990346005243126     
 Born           1   2.0296981673384801E-002
 Born           2   5.3148296197839517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9989381520832477     
 Born           1   2.0296981673381870E-002
 Born           2   5.3148296205084115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5991034092359779     
 Born           1   2.1216742635138969E-002
 Born           2   5.7318561716366030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4972344492495926     
 Born           1   2.0296981673396507E-002
 Born           2   5.3148296201119215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9989381520853144     
 Born           1   2.0296981673383979E-002
 Born           2   5.3148296204095926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3011432351219876     
 Born           1   2.0296981673400463E-002
 Born           2   5.3148296197530180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5017039643913568     
 Born           1   2.1216742635133949E-002
 Born           2   5.7318561721124288E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.06728356401686     
 Born           1   1.5008042757405412E-002
 Born           2   3.0313526101605700E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6038861605864607     
 Born           1   2.1216742635135028E-002
 Born           2   5.7318561716718965E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4972344492494341     
 Born           1   2.0296981673395047E-002
 Born           2   5.3148296202964845E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3011432351223557     
 Born           1   2.0296981673383247E-002
 Born           2   5.3148296204822260E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9989381520851519     
 Born           1   2.0296981673396778E-002
 Born           2   5.3148296203543498E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5017039643913221     
 Born           1   2.1216742635133276E-002
 Born           2   5.7318561722350196E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5990346005243126     
 Born           1   2.0296981673384801E-002
 Born           2   5.3148296197839517E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9989381520832477     
 Born           1   2.0296981673381870E-002
 Born           2   5.3148296205084115E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5991034092359779     
 Born           1   2.1216742635138969E-002
 Born           2   5.7318561716366030E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4972344492495926     
 Born           1   2.0296981673396507E-002
 Born           2   5.3148296201119215E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9989381520853144     
 Born           1   2.0296981673383979E-002
 Born           2   5.3148296204095926E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3011432351219876     
 Born           1   2.0296981673400463E-002
 Born           2   5.3148296197530180E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5017039643913568     
 Born           1   2.1216742635133949E-002
 Born           2   5.7318561721124288E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.789257668160062     
 Born           1   1.5927760744849761E-002
 Born           2   3.2468432056420163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1316853864399103     
 Born           1   2.2664580925988741E-002
 Born           2   6.1669962146423957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5636647449375363     
 Born           1   2.1673320721741947E-002
 Born           2   5.7176290186221755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3590524968906170     
 Born           1   2.1673320721729349E-002
 Born           2   5.7176290180348225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1321959356579288     
 Born           1   2.1673320721739539E-002
 Born           2   5.7176290179511770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5685313782334032     
 Born           1   2.2664580925985424E-002
 Born           2   6.1669962145746899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7145765171035103     
 Born           1   2.1673320721729748E-002
 Born           2   5.7176290179390163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1321959356558930     
 Born           1   2.1673320721725509E-002
 Born           2   5.7176290186906069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7146518312695522     
 Born           1   2.2664580925982121E-002
 Born           2   6.1669962144901723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5636647449376808     
 Born           1   2.1673320721745659E-002
 Born           2   5.7176290178676521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1321959356580922     
 Born           1   2.1673320721727344E-002
 Born           2   5.7176290184039256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3590524968902076     
 Born           1   2.1673320721734248E-002
 Born           2   5.7176290188085275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5685313782334505     
 Born           1   2.2664580925983564E-002
 Born           2   6.1669962151906509E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.80467322426000     
 Born           1   1.5927760744849761E-002
 Born           2   3.2468432056420163E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1316853864399103     
 Born           1   2.2664580925988741E-002
 Born           2   6.1669962146423957E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5636647449375363     
 Born           1   2.1673320721741947E-002
 Born           2   5.7176290186221755E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3590524968906170     
 Born           1   2.1673320721729349E-002
 Born           2   5.7176290180348225E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1321959356579288     
 Born           1   2.1673320721739539E-002
 Born           2   5.7176290179511770E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5685313782334032     
 Born           1   2.2664580925985424E-002
 Born           2   6.1669962145746899E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7145765171035103     
 Born           1   2.1673320721729748E-002
 Born           2   5.7176290179390163E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1321959356558930     
 Born           1   2.1673320721725509E-002
 Born           2   5.7176290186906069E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7146518312695522     
 Born           1   2.2664580925982121E-002
 Born           2   6.1669962144901723E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5636647449376808     
 Born           1   2.1673320721745659E-002
 Born           2   5.7176290178676521E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1321959356580922     
 Born           1   2.1673320721727344E-002
 Born           2   5.7176290184039256E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3590524968902076     
 Born           1   2.1673320721734248E-002
 Born           2   5.7176290188085275E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5685313782334505     
 Born           1   2.2664580925983564E-002
 Born           2   6.1669962151906509E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.360234072443106     
 Born           1   1.6791278709598359E-002
 Born           2   3.4473380227874753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.700126971222110     
 Born           1   2.4033626623722024E-002
 Born           2   6.5755626435186950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6281075230147002     
 Born           1   2.2975304762898000E-002
 Born           2   6.0958796440073480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4152197373466613     
 Born           1   2.2975304762884185E-002
 Born           2   6.0958796442794970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2614563349804300     
 Born           1   2.2975304762891412E-002
 Born           2   6.0958796443785361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6333489221037714     
 Born           1   2.4033626623724633E-002
 Born           2   6.5755626429082919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8266498275646734     
 Born           1   2.2975304762876660E-002
 Born           2   6.0958796442102015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2614563349782517     
 Born           1   2.2975304762879865E-002
 Born           2   6.0958796444172692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8267312700793572     
 Born           1   2.4033626623725973E-002
 Born           2   6.5755626426857486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6281075230148516     
 Born           1   2.2975304762889608E-002
 Born           2   6.0958796445377417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2614563349806103     
 Born           1   2.2975304762881531E-002
 Born           2   6.0958796446145662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4152197373462114     
 Born           1   2.2975304762896918E-002
 Born           2   6.0958796443871521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6333489221038238     
 Born           1   2.4033626623723981E-002
 Born           2   6.5755626436061142E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.53080221049856     
 Born           1   1.6791278709598359E-002
 Born           2   3.4473380227874753E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.700126971222110     
 Born           1   2.4033626623722024E-002
 Born           2   6.5755626435186950E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6281075230147002     
 Born           1   2.2975304762898000E-002
 Born           2   6.0958796440073480E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4152197373466613     
 Born           1   2.2975304762884185E-002
 Born           2   6.0958796442794970E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2614563349804300     
 Born           1   2.2975304762891412E-002
 Born           2   6.0958796443785361E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6333489221037714     
 Born           1   2.4033626623724633E-002
 Born           2   6.5755626429082919E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8266498275646734     
 Born           1   2.2975304762876660E-002
 Born           2   6.0958796442102015E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2614563349782517     
 Born           1   2.2975304762879865E-002
 Born           2   6.0958796444172692E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8267312700793572     
 Born           1   2.4033626623725973E-002
 Born           2   6.5755626426857486E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6281075230148516     
 Born           1   2.2975304762889608E-002
 Born           2   6.0958796445377417E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2614563349806103     
 Born           1   2.2975304762881531E-002
 Born           2   6.0958796446145662E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4152197373462114     
 Born           1   2.2975304762896918E-002
 Born           2   6.0958796443871521E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6333489221038238     
 Born           1   2.4033626623723981E-002
 Born           2   6.5755626436061142E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.597097678672796     
 Born           1   1.7485761725490524E-002
 Born           2   3.6074306865066324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.087248922962679     
 Born           1   2.5143654878605454E-002
 Born           2   6.9049887394699317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6815147923321661     
 Born           1   2.4031316838878072E-002
 Born           2   6.4008939193497660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4617615166353843     
 Born           1   2.4031316838869731E-002
 Born           2   6.4008939192006868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3685736587461350     
 Born           1   2.4031316838875945E-002
 Born           2   6.4008939193153507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6870589103283820     
 Born           1   2.5143654878607518E-002
 Born           2   6.9049887393735258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9195223331910145     
 Born           1   2.4031316838863250E-002
 Born           2   6.4008939193175936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3685736587438737     
 Born           1   2.4031316838863899E-002
 Born           2   6.4008939192613181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9196087174565934     
 Born           1   2.5143654878610536E-002
 Born           2   6.9049887393004601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6815147923323424     
 Born           1   2.4031316838880341E-002
 Born           2   6.4008939188895764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3685736587463300     
 Born           1   2.4031316838856301E-002
 Born           2   6.4008939193819763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4617615166349143     
 Born           1   2.4031316838877496E-002
 Born           2   6.4008939189912691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6870589103284133     
 Born           1   2.5143654878608486E-002
 Born           2   6.9049887393798874E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.60850614948936     
 Born           1   1.7485761725490524E-002
 Born           2   3.6074306865066324E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.087248922962679     
 Born           1   2.5143654878605454E-002
 Born           2   6.9049887394699317E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6815147923321661     
 Born           1   2.4031316838878072E-002
 Born           2   6.4008939193497660E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4617615166353843     
 Born           1   2.4031316838869731E-002
 Born           2   6.4008939192006868E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3685736587461350     
 Born           1   2.4031316838875945E-002
 Born           2   6.4008939193153507E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6870589103283820     
 Born           1   2.5143654878607518E-002
 Born           2   6.9049887393735258E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9195223331910145     
 Born           1   2.4031316838863250E-002
 Born           2   6.4008939193175936E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3685736587438737     
 Born           1   2.4031316838863899E-002
 Born           2   6.4008939192613181E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9196087174565934     
 Born           1   2.5143654878610536E-002
 Born           2   6.9049887393004601E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6815147923323424     
 Born           1   2.4031316838880341E-002
 Born           2   6.4008939188895764E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3685736587463300     
 Born           1   2.4031316838856301E-002
 Born           2   6.4008939193819763E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4617615166349143     
 Born           1   2.4031316838877496E-002
 Born           2   6.4008939189912691E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6870589103284133     
 Born           1   2.5143654878608486E-002
 Born           2   6.9049887393798874E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.407697671055601     
 Born           1   1.7886510462345271E-002
 Born           2   3.6992477565118243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   13.004707942951336     
 Born           1   2.5790416175581764E-002
 Born           2   7.0960082618549709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7133118262606415     
 Born           1   2.4646789035650641E-002
 Born           2   6.5777730229790566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4894664724703455     
 Born           1   2.4646789035636312E-002
 Born           2   6.5777730228734309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4323429183021910     
 Born           1   2.4646789035651925E-002
 Born           2   6.5777730216536018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7190310971946854     
 Born           1   2.5790416175583308E-002
 Born           2   7.0960082612235234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9748100692434698     
 Born           1   2.4646789035635858E-002
 Born           2   6.5777730224846550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4323429182998422     
 Born           1   2.4646789035635882E-002
 Born           2   6.5777730226613258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9748993073086836     
 Born           1   2.5790416175589855E-002
 Born           2   7.0960082606908657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7133118262608087     
 Born           1   2.4646789035645246E-002
 Born           2   6.5777730228863085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4323429183023850     
 Born           1   2.4646789035634959E-002
 Born           2   6.5777730222542133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4894664724698505     
 Born           1   2.4646789035651082E-002
 Born           2   6.5777730229100715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7190310971947269     
 Born           1   2.5790416175586413E-002
 Born           2   7.0960082609943258E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.15462948703328     
 Born           1   1.7886510462345271E-002
 Born           2   3.6992477565118243E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   13.004707942951336     
 Born           1   2.5790416175581764E-002
 Born           2   7.0960082618549709E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7133118262606415     
 Born           1   2.4646789035650641E-002
 Born           2   6.5777730229790566E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4894664724703455     
 Born           1   2.4646789035636312E-002
 Born           2   6.5777730228734309E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4323429183021910     
 Born           1   2.4646789035651925E-002
 Born           2   6.5777730216536018E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7190310971946854     
 Born           1   2.5790416175583308E-002
 Born           2   7.0960082612235234E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9748100692434698     
 Born           1   2.4646789035635858E-002
 Born           2   6.5777730224846550E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4323429182998422     
 Born           1   2.4646789035635882E-002
 Born           2   6.5777730226613258E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9748993073086836     
 Born           1   2.5790416175589855E-002
 Born           2   7.0960082606908657E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7133118262608087     
 Born           1   2.4646789035645246E-002
 Born           2   6.5777730228863085E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4323429183023850     
 Born           1   2.4646789035634959E-002
 Born           2   6.5777730222542133E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4894664724698505     
 Born           1   2.4646789035651082E-002
 Born           2   6.5777730229100715E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7190310971947269     
 Born           1   2.5790416175586413E-002
 Born           2   7.0960082609943258E-005
 end RHOVAL
10.11.2023 12:14:46:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:46:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71395132
          p =  0.74806685
          d =  9.54919182
          ns   9.54919182
          -------------------
          TOT 11.00743389
   ==========================
      2   s =  0.71041107
          p =  0.70454221
          d =  9.54120442
          ns   9.54120442
          -------------------
          TOT 10.95222720
   ==========================
      3   s =  0.71040593
          p =  0.70454025
          d =  9.54120406
          ns   9.54120406
          -------------------
          TOT 10.95222001
   ==========================
      4   s =  0.71040593
          p =  0.70454025
          d =  9.54120406
          ns   9.54120406
          -------------------
          TOT 10.95222001
   ==========================
      5   s =  0.71040593
          p =  0.70454025
          d =  9.54120406
          ns   9.54120406
          -------------------
          TOT 10.95222001
   ==========================
      6   s =  0.71041107
          p =  0.70454221
          d =  9.54120442
          ns   9.54120442
          -------------------
          TOT 10.95222720
   ==========================
      7   s =  0.71040593
          p =  0.70454025
          d =  9.54120406
          ns   9.54120406
          -------------------
          TOT 10.95222001
   ==========================
      8   s =  0.71040593
          p =  0.70454025
          d =  9.54120406
          ns   9.54120406
          -------------------
          TOT 10.95222001
   ==========================
      9   s =  0.71041107
          p =  0.70454221
          d =  9.54120442
          ns   9.54120442
          -------------------
          TOT 10.95222720
   ==========================
     10   s =  0.71040593
          p =  0.70454025
          d =  9.54120406
          ns   9.54120406
          -------------------
          TOT 10.95222001
   ==========================
     11   s =  0.71040593
          p =  0.70454025
          d =  9.54120406
          ns   9.54120406
          -------------------
          TOT 10.95222001
   ==========================
     12   s =  0.71040593
          p =  0.70454025
          d =  9.54120406
          ns   9.54120406
          -------------------
          TOT 10.95222001
   ==========================
     13   s =  0.71041107
          p =  0.70454221
          d =  9.54120442
          ns   9.54120442
          -------------------
          TOT 10.95222720

############################################

10.11.2023 12:14:46:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:46:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:14:46:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:46:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.007434
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =     0.007434

  Atom    2 charge in wigner seitz cell =   28.952227
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047773

  Atom    3 charge in wigner seitz cell =   28.952220
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047780

  Atom    4 charge in wigner seitz cell =   28.952220
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047780

  Atom    5 charge in wigner seitz cell =   28.952220
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047780

  Atom    6 charge in wigner seitz cell =   28.952227
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047773

  Atom    7 charge in wigner seitz cell =   28.952220
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047780

  Atom    8 charge in wigner seitz cell =   28.952220
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047780

  Atom    9 charge in wigner seitz cell =   28.952227
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047773

  Atom   10 charge in wigner seitz cell =   28.952220
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047780

  Atom   11 charge in wigner seitz cell =   28.952220
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047780

  Atom   12 charge in wigner seitz cell =   28.952220
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047780

  Atom   13 charge in wigner seitz cell =   28.952227
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.047773

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:14:46:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:46:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:46:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:46:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:14:46:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:46:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:46:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:46:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:14:47:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:47:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:47:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:47:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:47:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:47:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  6.5062D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.4269D-02
      rms-error for atom  2 :v+ + v- =  6.0218D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.4427D-02
      rms-error for atom  3 :v+ + v- =  6.0207D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.4427D-02
      rms-error for atom  4 :v+ + v- =  6.0207D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.4427D-02
      rms-error for atom  5 :v+ + v- =  6.0207D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.4427D-02
      rms-error for atom  6 :v+ + v- =  6.0218D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.4427D-02
      rms-error for atom  7 :v+ + v- =  6.0207D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.4427D-02
      rms-error for atom  8 :v+ + v- =  6.0207D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.4427D-02
      rms-error for atom  9 :v+ + v- =  6.0218D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.4427D-02
      rms-error for atom 10 :v+ + v- =  6.0207D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.4427D-02
      rms-error for atom 11 :v+ + v- =  6.0207D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.4427D-02
      rms-error for atom 12 :v+ + v- =  6.0207D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.4427D-02
      rms-error for atom 13 :v+ + v- =  6.0218D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.4427D-02
      ITERATION   7 average rms-error : v+ + v- =  2.5155D-02
10.11.2023 12:14:47:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:47:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   7.8649294545526647E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.9244748460717203E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.0077679898810490E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.5388944803938622E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.0756485327003210E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.1794024196890943E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   6.7635240474369288E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.4501144292419654E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   6.7232320535419395E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.2475249930524592E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   9.5733707272576926E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.6334262297825964E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   9.9805452178662952E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.6612198418835111E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   9.8797289875044475E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.3584229225252317E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   5.5886237723223496E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   7.3412361582287405E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.1236879262424790E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.6352479393311236E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.2691543451446189E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   6.7527529490891616E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   9.1639216813844001E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.6279590166743875E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.8912930759158828E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2828353035164898E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   3.9274510485324920E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   2.1355456783507107E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2846515767235483E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.8151406001945128E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6181596311918318E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.1478121830351216E-016
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6181596311893327E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.1662213030187310E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2846515767282158E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7263107493021465E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   4.9663446154003619E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5298842209624273E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.8052700711945786E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.3035634479438579E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.7193957817619055E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.5607056020060567E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   4.8001974591511441E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.0479850654264382E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   6.2524554924028784E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1415290266508807E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.6271184722347523E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4415478277732075E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.2075006804789166E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.1972207650036462E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.4218560065292754E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7765063317002134E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.1021539644237824E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0994715561752319E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7750042924032873E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.1242462466173794E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   7.1434606178783147E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.4893553868841983E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.5497699690508036E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4083918890033071E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5064193658897307E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4311454447025196E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.2499262415030067E-015
 cutting pot. ispin           1 iatom           4 ilm           5 rms   3.3695642501980525E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.6271184718175166E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1415290266546668E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.1044906499128043E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4415478277732433E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7750042924043900E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   9.5597654982061423E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.1021539644243788E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7765063316988061E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.1981728672209826E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0994715561794136E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.2573275704079913E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   3.0637096079058986E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4311454446981761E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   4.0165867155365763E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4083918898756121E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   5.3371706064586875E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5064193658898011E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.4187551260999075E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   8.7876295241134640E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   4.2165096238066959E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.0863244191829524E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1415290266521313E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.6271184722353145E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4415478277728758E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.0335249689499830E-016
 cutting pot. ispin           1 iatom           5 ilm          11 rms   5.6422671966028086E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.1938204452923496E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7765063317007290E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.1021539644248206E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0994715561754129E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7750042924042485E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.9607102102729474E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   3.5883998678134170E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   4.7720145242255197E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.7710702574350152E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4083918890028639E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5064193658896374E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4311454447025381E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.4370603724531736E-017
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.6279590166747605E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   4.6918353488387062E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2828353035173962E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   4.4301144829279634E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   5.3633333837155700E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2846515767233337E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.3350533299583876E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6181596311917320E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.0201973133057832E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6181596311901632E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   2.5792493150902490E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2846515767286642E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7831410771628399E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   5.1098655497574006E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5298842209624438E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.9021485009121250E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.6663901395815675E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.1321890279226370E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   4.7820786311890341E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   7.2712657113802203E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.9805160121954527E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.6271184718174808E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1415290266533218E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.9525401841866346E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4415478277720821E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7750042924041796E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   2.3413452721070986E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.1021539644247159E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7765063316987346E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.2288244548203734E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0994715561794798E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   8.2034784640649637E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.7221301466245768E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4311454446981400E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.8611099684283092E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4083918898758527E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   7.5669959118640365E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5064193658895130E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.9312531691384073E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.1875311934724777E-015
 cutting pot. ispin           1 iatom           8 ilm           5 rms   3.6173880564645199E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.6271184718178251E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1415290266534270E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1164135140343286E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4415478277737984E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7750042924044274E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   5.6653860492120913E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.1021539644245945E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7765063316993580E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.2081711196484483E-016
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0994715561793795E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.1963890976018545E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   3.5803892528581125E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4311454446981828E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   4.2883686300690583E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4083918898761447E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   8.3037310099053368E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5064193658899337E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.5598834361814662E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.8774118268883377E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.6279590166741067E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.2512100956271060E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2828353035158447E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.3527853759068525E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.8356561180008043E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2846515767229797E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   8.7216096046946278E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6181596311914333E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   4.9082182278592162E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6181596311893593E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   9.0074240783627950E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2846515767287140E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7512153412979771E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.3011103441843029E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5298842209624146E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.0268850324609482E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.3442922210359455E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.2628771055520263E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.4265638273046070E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   6.0576089168900959E-017
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.0454547086640981E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.9280929974028484E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1415290266515757E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.6271184722345577E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4415478277699192E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.8058263069026839E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   1.5589071937485874E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.4120970877082707E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7765063316996697E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.1021539644246606E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0994715561744279E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7750042924037454E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.1003969551256816E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.1315222842703819E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.2009848669096604E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.3951180999544547E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4083918890025760E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5064193658888977E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4311454447024700E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   3.0521046148808267E-017
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.7712222489548180E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.6271184718173198E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1415290266532839E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.2489211505503055E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4415478277738136E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7750042924039623E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.7926041191658563E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.1021539644239521E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7765063316987682E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.2026763523877228E-016
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0994715561794022E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   9.9457601350148881E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.3087651676800269E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4311454446981275E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   3.4819962116888665E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4083918898758195E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.0147080583496716E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5064193658899283E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.2663911742462231E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   8.6425769514311622E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   3.7524842812383305E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   3.5439999283495125E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1415290266538910E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.6271184722343772E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4415478277715693E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   9.7995643291857182E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.0015392375856662E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.2977469867159633E-016
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7765063316991097E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.1021539644246590E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0994715561742642E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7750042924042349E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.5701691112538129E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   3.0373125893345779E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   4.6471230565969502E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.0387820504234331E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4083918890024303E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5064193658893049E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4311454447024538E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.2931181092414477E-015
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.6279590166744807E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.2509251620260540E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2828353035167673E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   3.4769514662827941E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.4050812522553946E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2846515767228512E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.2717147570952583E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6181596311912707E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.4568358761993380E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6181596311903323E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.5817304262122956E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2846515767293586E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.8107838113672649E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.1920781845554052E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5298842209624398E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   8.6427568463509154E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.6954354888917857E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.4640350210836135E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   3.8755887865733512E-017
10.11.2023 12:14:47:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:47:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:47:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:47:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.06622707 p =  -429.00973650

       valence  contribution :  s =    -0.29171073 p =    -0.20755289
                                d =    -1.85997475
                                ns      0.00123858
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.43396337
                                   band energy per atom :   -2.3579997936

     coulomb  contribution :   0   1423.68678198  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00000880
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.68679078

     ex.-cor. contribution :   0   -130.10879389  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00189596
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10689793

     eff. pot. contribution     :  -2703.61254253
     total double counting contribution                 :  -1410.03264968

   Total contribution of atom  1 = -3309.46661305
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.03208953 p =  -428.94024915

       valence  contribution :  s =    -0.27745419 p =    -0.19051387
                                d =    -1.79745056
                                ns      0.00133923
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.23641807
                                   band energy per atom :   -2.2640793899

     coulomb  contribution :   0   1422.94146603  1     -0.00010373
                               2      0.00000405  3     -0.00000098
                               4      0.00000832
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.94137370

     ex.-cor. contribution :   0   -130.07150033  1     -0.00007046
                               2     -0.00000540  3     -0.00000063
                               4      0.00194503
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06963178

     eff. pot. contribution     :  -2703.05158234
     total double counting contribution                 :  -1410.17984042

   Total contribution of atom  2 = -3309.41625849
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.03209642 p =  -428.94026373

       valence  contribution :  s =    -0.27745139 p =    -0.19051674
                                d =    -1.79746110
                                ns      0.00133916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.23645022
                                   band energy per atom :   -2.2640900746

     coulomb  contribution :   0   1422.94129750  1     -0.00010372
                               2      0.00000405  3     -0.00000098
                               4      0.00000833
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.94120518

     ex.-cor. contribution :   0   -130.07149376  1     -0.00007043
                               2     -0.00000539  3     -0.00000062
                               4      0.00194489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06962531

     eff. pot. contribution     :  -2703.05137695
     total double counting contribution                 :  -1410.17979708

   Total contribution of atom  3 = -3309.41624731
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.03209642 p =  -428.94026373

       valence  contribution :  s =    -0.27745139 p =    -0.19051674
                                d =    -1.79746110
                                ns      0.00133916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.23645022
                                   band energy per atom :   -2.2640900746

     coulomb  contribution :   0   1422.94129750  1     -0.00010372
                               2      0.00000405  3     -0.00000098
                               4      0.00000833
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.94120518

     ex.-cor. contribution :   0   -130.07149376  1     -0.00007043
                               2     -0.00000539  3     -0.00000062
                               4      0.00194489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06962531

     eff. pot. contribution     :  -2703.05137695
     total double counting contribution                 :  -1410.17979708

   Total contribution of atom  4 = -3309.41624731
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.03209642 p =  -428.94026373

       valence  contribution :  s =    -0.27745139 p =    -0.19051674
                                d =    -1.79746110
                                ns      0.00133916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.23645022
                                   band energy per atom :   -2.2640900746

     coulomb  contribution :   0   1422.94129750  1     -0.00010372
                               2      0.00000405  3     -0.00000098
                               4      0.00000833
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.94120518

     ex.-cor. contribution :   0   -130.07149376  1     -0.00007043
                               2     -0.00000539  3     -0.00000062
                               4      0.00194489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06962531

     eff. pot. contribution     :  -2703.05137695
     total double counting contribution                 :  -1410.17979708

   Total contribution of atom  5 = -3309.41624731
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.03208953 p =  -428.94024915

       valence  contribution :  s =    -0.27745419 p =    -0.19051387
                                d =    -1.79745056
                                ns      0.00133923
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.23641807
                                   band energy per atom :   -2.2640793899

     coulomb  contribution :   0   1422.94146603  1     -0.00010373
                               2      0.00000405  3     -0.00000098
                               4      0.00000832
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.94137370

     ex.-cor. contribution :   0   -130.07150033  1     -0.00007046
                               2     -0.00000540  3     -0.00000063
                               4      0.00194503
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06963178

     eff. pot. contribution     :  -2703.05158234
     total double counting contribution                 :  -1410.17984042

   Total contribution of atom  6 = -3309.41625849
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.03209642 p =  -428.94026373

       valence  contribution :  s =    -0.27745139 p =    -0.19051674
                                d =    -1.79746110
                                ns      0.00133916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.23645022
                                   band energy per atom :   -2.2640900746

     coulomb  contribution :   0   1422.94129750  1     -0.00010372
                               2      0.00000405  3     -0.00000098
                               4      0.00000833
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.94120518

     ex.-cor. contribution :   0   -130.07149376  1     -0.00007043
                               2     -0.00000539  3     -0.00000062
                               4      0.00194489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06962531

     eff. pot. contribution     :  -2703.05137695
     total double counting contribution                 :  -1410.17979708

   Total contribution of atom  7 = -3309.41624731
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.03209642 p =  -428.94026373

       valence  contribution :  s =    -0.27745139 p =    -0.19051674
                                d =    -1.79746110
                                ns      0.00133916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.23645022
                                   band energy per atom :   -2.2640900746

     coulomb  contribution :   0   1422.94129750  1     -0.00010372
                               2      0.00000405  3     -0.00000098
                               4      0.00000833
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.94120518

     ex.-cor. contribution :   0   -130.07149376  1     -0.00007043
                               2     -0.00000539  3     -0.00000062
                               4      0.00194489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06962531

     eff. pot. contribution     :  -2703.05137695
     total double counting contribution                 :  -1410.17979708

   Total contribution of atom  8 = -3309.41624731
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.03208953 p =  -428.94024915

       valence  contribution :  s =    -0.27745419 p =    -0.19051387
                                d =    -1.79745056
                                ns      0.00133923
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.23641807
                                   band energy per atom :   -2.2640793899

     coulomb  contribution :   0   1422.94146603  1     -0.00010373
                               2      0.00000405  3     -0.00000098
                               4      0.00000832
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.94137370

     ex.-cor. contribution :   0   -130.07150033  1     -0.00007046
                               2     -0.00000540  3     -0.00000063
                               4      0.00194503
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06963178

     eff. pot. contribution     :  -2703.05158234
     total double counting contribution                 :  -1410.17984042

   Total contribution of atom  9 = -3309.41625849
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.03209642 p =  -428.94026373

       valence  contribution :  s =    -0.27745139 p =    -0.19051674
                                d =    -1.79746110
                                ns      0.00133916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.23645022
                                   band energy per atom :   -2.2640900746

     coulomb  contribution :   0   1422.94129750  1     -0.00010372
                               2      0.00000405  3     -0.00000098
                               4      0.00000833
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.94120518

     ex.-cor. contribution :   0   -130.07149376  1     -0.00007043
                               2     -0.00000539  3     -0.00000062
                               4      0.00194489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06962531

     eff. pot. contribution     :  -2703.05137695
     total double counting contribution                 :  -1410.17979708

   Total contribution of atom 10 = -3309.41624731
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.03209642 p =  -428.94026373

       valence  contribution :  s =    -0.27745139 p =    -0.19051674
                                d =    -1.79746110
                                ns      0.00133916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.23645022
                                   band energy per atom :   -2.2640900746

     coulomb  contribution :   0   1422.94129750  1     -0.00010372
                               2      0.00000405  3     -0.00000098
                               4      0.00000833
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.94120518

     ex.-cor. contribution :   0   -130.07149376  1     -0.00007043
                               2     -0.00000539  3     -0.00000062
                               4      0.00194489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06962531

     eff. pot. contribution     :  -2703.05137695
     total double counting contribution                 :  -1410.17979708

   Total contribution of atom 11 = -3309.41624731
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.03209642 p =  -428.94026373

       valence  contribution :  s =    -0.27745139 p =    -0.19051674
                                d =    -1.79746110
                                ns      0.00133916
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.23645022
                                   band energy per atom :   -2.2640900746

     coulomb  contribution :   0   1422.94129750  1     -0.00010372
                               2      0.00000405  3     -0.00000098
                               4      0.00000833
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.94120518

     ex.-cor. contribution :   0   -130.07149376  1     -0.00007043
                               2     -0.00000539  3     -0.00000062
                               4      0.00194489
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06962531

     eff. pot. contribution     :  -2703.05137695
     total double counting contribution                 :  -1410.17979708

   Total contribution of atom 12 = -3309.41624731
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.03208953 p =  -428.94024915

       valence  contribution :  s =    -0.27745419 p =    -0.19051387
                                d =    -1.79745056
                                ns      0.00133923
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.23641807
                                   band energy per atom :   -2.2640793899

     coulomb  contribution :   0   1422.94146603  1     -0.00010373
                               2      0.00000405  3     -0.00000098
                               4      0.00000832
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.94137370

     ex.-cor. contribution :   0   -130.07150033  1     -0.00007046
                               2     -0.00000540  3     -0.00000063
                               4      0.00194503
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06963178

     eff. pot. contribution     :  -2703.05158234
     total double counting contribution                 :  -1410.17984042

   Total contribution of atom 13 = -3309.41625849
                                   sum of band energies :  -29.5270379497
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46162547
                                eV  :  -585355.00838375
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:14:47:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            8
10.11.2023 12:14:47:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.3659877792250     
 Born           1   1.9694885695993491E-002
 Born           2   2.7552608784848501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6082013431590934     
 Born           1   2.4806819179396797E-002
 Born           2   4.5677021531592634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8716654380586486     
 Born           1   2.4022471815920314E-002
 Born           2   4.2835826569211940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8714124611076612     
 Born           1   2.4022471815930545E-002
 Born           2   4.2835826557959778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7406247457136139     
 Born           1   2.4022471815934709E-002
 Born           2   4.2835826580385036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8716356848157920     
 Born           1   2.4806819179392908E-002
 Born           2   4.5677021534254641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7430481595073282     
 Born           1   2.4022471815939705E-002
 Born           2   4.2835826570764761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7427951825566570     
 Born           1   2.4022471815920685E-002
 Born           2   4.2835826575205057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7430481459223719     
 Born           1   2.4806819179402532E-002
 Born           2   4.5677021538843452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8716654380587006     
 Born           1   2.4022471815924491E-002
 Born           2   4.2835826566693094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7406247457137889     
 Born           1   2.4022471815930153E-002
 Born           2   4.2835826570948682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8714124611081693     
 Born           1   2.4022471815942137E-002
 Born           2   4.2835826557851208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8716356848157303     
 Born           1   2.4806819179424951E-002
 Born           2   4.5677021524637219E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.2176277181370     
 Born           1   1.9694885695993491E-002
 Born           2   2.7552608784848501E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0165966143794343     
 Born           1   2.4806819179396797E-002
 Born           2   4.5677021531592634E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8716654380586486     
 Born           1   2.4022471815920314E-002
 Born           2   4.2835826569211940E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8714124611076612     
 Born           1   2.4022471815930545E-002
 Born           2   4.2835826557959778E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7406247457136139     
 Born           1   2.4022471815934709E-002
 Born           2   4.2835826580385036E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8716356848157920     
 Born           1   2.4806819179392908E-002
 Born           2   4.5677021534254641E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7430481595073282     
 Born           1   2.4022471815939705E-002
 Born           2   4.2835826570764761E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7427951825566570     
 Born           1   2.4022471815920685E-002
 Born           2   4.2835826575205057E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7430481459223719     
 Born           1   2.4806819179402532E-002
 Born           2   4.5677021538843452E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8716654380587006     
 Born           1   2.4022471815924491E-002
 Born           2   4.2835826566693094E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7406247457137889     
 Born           1   2.4022471815930153E-002
 Born           2   4.2835826570948682E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8714124611081693     
 Born           1   2.4022471815942137E-002
 Born           2   4.2835826557851208E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8716356848157303     
 Born           1   2.4806819179424951E-002
 Born           2   4.5677021524637219E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.263880060536536     
 Born           1   1.9524459558345943E-002
 Born           2   2.7267997355571291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5319120283333554     
 Born           1   2.4589911331529078E-002
 Born           2   4.5206430292005688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8648239186910134     
 Born           1   2.3813299440691930E-002
 Born           2   4.2395151368170246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8645714559111872     
 Born           1   2.3813299440716900E-002
 Born           2   4.2395151323282833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7269480252085936     
 Born           1   2.3813299440707675E-002
 Born           2   4.2395151341618162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8647942589484376     
 Born           1   2.4589911331520494E-002
 Born           2   4.5206430286078890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7293657283654085     
 Born           1   2.3813299440701031E-002
 Born           2   4.2395151343770086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7291132655837149     
 Born           1   2.3813299440710062E-002
 Born           2   4.2395151329444523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7293657148294272     
 Born           1   2.4589911331517122E-002
 Born           2   4.5206430286948820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8648239186910600     
 Born           1   2.3813299440713424E-002
 Born           2   4.2395151337065394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7269480252087677     
 Born           1   2.3813299440685221E-002
 Born           2   4.2395151354933439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8645714559116935     
 Born           1   2.3813299440693311E-002
 Born           2   4.2395151353487519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8647942589483772     
 Born           1   2.4589911331530202E-002
 Born           2   4.5206430279212766E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.1708833170394     
 Born           1   1.9524459558345943E-002
 Born           2   2.7267997355571291E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9365241092976122     
 Born           1   2.4589911331529078E-002
 Born           2   4.5206430292005688E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8648239186910134     
 Born           1   2.3813299440691930E-002
 Born           2   4.2395151368170246E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8645714559111872     
 Born           1   2.3813299440716900E-002
 Born           2   4.2395151323282833E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7269480252085936     
 Born           1   2.3813299440707675E-002
 Born           2   4.2395151341618162E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8647942589484376     
 Born           1   2.4589911331520494E-002
 Born           2   4.5206430286078890E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7293657283654085     
 Born           1   2.3813299440701031E-002
 Born           2   4.2395151343770086E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7291132655837149     
 Born           1   2.3813299440710062E-002
 Born           2   4.2395151329444523E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7293657148294272     
 Born           1   2.4589911331517122E-002
 Born           2   4.5206430286948820E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8648239186910600     
 Born           1   2.3813299440713424E-002
 Born           2   4.2395151337065394E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7269480252087677     
 Born           1   2.3813299440685221E-002
 Born           2   4.2395151354933439E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8645714559116935     
 Born           1   2.3813299440693311E-002
 Born           2   4.2395151353487519E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8647942589483772     
 Born           1   2.4589911331530202E-002
 Born           2   4.5206430279212766E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.869128140976656     
 Born           1   1.9170583697346821E-002
 Born           2   2.6689269739933828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3743217880120850     
 Born           1   2.4137957945277389E-002
 Born           2   4.4239134812268243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8511300653044298     
 Born           1   2.3377665301602284E-002
 Born           2   4.1490393778219976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8508786364143437     
 Born           1   2.3377665301625168E-002
 Born           2   4.1490393740031103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6995729769125552     
 Born           1   2.3377665301611030E-002
 Born           2   4.1490393760017909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8511005891233410     
 Born           1   2.4137957945259653E-002
 Born           2   4.4239134820087055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7019792388780077     
 Born           1   2.3377665301615752E-002
 Born           2   4.1490393752968962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7017278099813371     
 Born           1   2.3377665301609268E-002
 Born           2   4.1490393758332341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7019792254418968     
 Born           1   2.4137957945258647E-002
 Born           2   4.4239134824674226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8511300653044755     
 Born           1   2.3377665301624995E-002
 Born           2   4.1490393756169039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6995729769127275     
 Born           1   2.3377665301591619E-002
 Born           2   4.1490393787101760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8508786364148468     
 Born           1   2.3377665301605750E-002
 Born           2   4.1490393757528981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8511005891232784     
 Born           1   2.4137957945268060E-002
 Born           2   4.4239134802161493E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.5680569770545     
 Born           1   1.9170583697346821E-002
 Born           2   2.6689269739933828E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7712393053000888     
 Born           1   2.4137957945277389E-002
 Born           2   4.4239134812268243E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8511300653044298     
 Born           1   2.3377665301602284E-002
 Born           2   4.1490393778219976E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8508786364143437     
 Born           1   2.3377665301625168E-002
 Born           2   4.1490393740031103E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6995729769125552     
 Born           1   2.3377665301611030E-002
 Born           2   4.1490393760017909E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8511005891233410     
 Born           1   2.4137957945259653E-002
 Born           2   4.4239134820087055E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7019792388780077     
 Born           1   2.3377665301615752E-002
 Born           2   4.1490393752968962E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7017278099813371     
 Born           1   2.3377665301609268E-002
 Born           2   4.1490393758332341E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7019792254418968     
 Born           1   2.4137957945258647E-002
 Born           2   4.4239134824674226E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8511300653044755     
 Born           1   2.3377665301624995E-002
 Born           2   4.1490393756169039E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6995729769127275     
 Born           1   2.3377665301591619E-002
 Born           2   4.1490393787101760E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8508786364148468     
 Born           1   2.3377665301605750E-002
 Born           2   4.1490393757528981E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8511005891232784     
 Born           1   2.4137957945268060E-002
 Born           2   4.4239134802161493E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.672039976889362     
 Born           1   1.9042525193983615E-002
 Born           2   2.6485676110776626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3206141471700779     
 Born           1   2.3974909428830460E-002
 Born           2   4.3900283294741605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8443365376951086     
 Born           1   2.3220396084801826E-002
 Born           2   4.1173253082410911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8440855229738164     
 Born           1   2.3220396084799668E-002
 Born           2   4.1173253055319172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6859920417513479     
 Born           1   2.3220396084806395E-002
 Born           2   4.1173253072421458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8443072206551068     
 Born           1   2.3974909428813269E-002
 Born           2   4.3900283297269808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6883927568840313     
 Born           1   2.3220396084792882E-002
 Born           2   4.1173253082905829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6881417421543627     
 Born           1   2.3220396084795331E-002
 Born           2   4.1173253076064262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6883927435073591     
 Born           1   2.3974909428817377E-002
 Born           2   4.3900283308979937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8443365376951508     
 Born           1   2.3220396084792531E-002
 Born           2   4.1173253069496498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6859920417515228     
 Born           1   2.3220396084805410E-002
 Born           2   4.1173253086632625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8440855229743214     
 Born           1   2.3220396084822455E-002
 Born           2   4.1173253060269849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8443072206550490     
 Born           1   2.3974909428817196E-002
 Born           2   4.3900283287405147E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.7374366477447     
 Born           1   1.9042525193983615E-002
 Born           2   2.6485676110776626E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7146369535968891     
 Born           1   2.3974909428830460E-002
 Born           2   4.3900283294741605E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8443365376951086     
 Born           1   2.3220396084801826E-002
 Born           2   4.1173253082410911E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8440855229738164     
 Born           1   2.3220396084799668E-002
 Born           2   4.1173253055319172E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6859920417513479     
 Born           1   2.3220396084806395E-002
 Born           2   4.1173253072421458E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8443072206551068     
 Born           1   2.3974909428813269E-002
 Born           2   4.3900283297269808E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6883927568840313     
 Born           1   2.3220396084792882E-002
 Born           2   4.1173253082905829E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6881417421543627     
 Born           1   2.3220396084795331E-002
 Born           2   4.1173253076064262E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6883927435073591     
 Born           1   2.3974909428817377E-002
 Born           2   4.3900283308979937E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8443365376951508     
 Born           1   2.3220396084792531E-002
 Born           2   4.1173253069496498E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6859920417515228     
 Born           1   2.3220396084805410E-002
 Born           2   4.1173253086632625E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8440855229743214     
 Born           1   2.3220396084822455E-002
 Born           2   4.1173253060269849E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8443072206550490     
 Born           1   2.3974909428817196E-002
 Born           2   4.3900283287405147E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.8443365376949439     
 Born           1   1.9058353305093492E-002
 Born           2   2.6533723816608316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3360412316794879     
 Born           1   2.3998522903033760E-002
 Born           2   4.3991976154820265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8359397111096447     
 Born           1   2.3242586684183938E-002
 Born           2   4.1257745999038952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8356889045840550     
 Born           1   2.3242586684164124E-002
 Born           2   4.1257746015411713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6692054445308084     
 Born           1   2.3242586684154607E-002
 Born           2   4.1257746019346282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8359107911545696     
 Born           1   2.3998522903019327E-002
 Born           2   4.3991976147849434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6715997088964309     
 Born           1   2.3242586684150076E-002
 Born           2   4.1257746010877050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6713489023624843     
 Born           1   2.3242586684153403E-002
 Born           2   4.1257746007488817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6715996956175125     
 Born           1   2.3998522903024955E-002
 Born           2   4.3991976142051704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8359397111096891     
 Born           1   2.3242586684156737E-002
 Born           2   4.1257746042423458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6692054445309825     
 Born           1   2.3242586684160672E-002
 Born           2   4.1257746008787129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8356889045845590     
 Born           1   2.3242586684191862E-002
 Born           2   4.1257745985774009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8359107911545065     
 Born           1   2.3998522903037750E-002
 Born           2   4.3991976119220805E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.9644549777327     
 Born           1   1.9058353305093492E-002
 Born           2   2.6533723816608316E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7294646093357571     
 Born           1   2.3998522903033760E-002
 Born           2   4.3991976154820265E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8359397111096447     
 Born           1   2.3242586684183938E-002
 Born           2   4.1257745999038952E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8356889045840550     
 Born           1   2.3242586684164124E-002
 Born           2   4.1257746015411713E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6692054445308084     
 Born           1   2.3242586684154607E-002
 Born           2   4.1257746019346282E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8359107911545696     
 Born           1   2.3998522903019327E-002
 Born           2   4.3991976147849434E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6715997088964309     
 Born           1   2.3242586684150076E-002
 Born           2   4.1257746010877050E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6713489023624843     
 Born           1   2.3242586684153403E-002
 Born           2   4.1257746007488817E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6715996956175125     
 Born           1   2.3998522903024955E-002
 Born           2   4.3991976142051704E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8359397111096891     
 Born           1   2.3242586684156737E-002
 Born           2   4.1257746042423458E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6692054445309825     
 Born           1   2.3242586684160672E-002
 Born           2   4.1257746008787129E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8356889045845590     
 Born           1   2.3242586684191862E-002
 Born           2   4.1257745985774009E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8359107911545065     
 Born           1   2.3998522903037750E-002
 Born           2   4.3991976119220805E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.7351961004872676     
 Born           1   1.9087891481582509E-002
 Born           2   2.6621840806412197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3642387742186264     
 Born           1   2.4042361927823986E-002
 Born           2   4.4159798969425662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8210111789089556     
 Born           1   2.3283817998045020E-002
 Born           2   4.1412424428902013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8207607451607335     
 Born           1   2.3283817998000094E-002
 Born           2   4.1412424486897478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6393609286297766     
 Born           1   2.3283817998017643E-002
 Born           2   4.1412424482682073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8209829633329355     
 Born           1   2.4042361927840053E-002
 Born           2   4.4159798952577804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6417437214789201     
 Born           1   2.3283817998018885E-002
 Born           2   4.1412424477011770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6414932877223603     
 Born           1   2.3283817997995272E-002
 Born           2   4.1412424494676649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6417437083733812     
 Born           1   2.4042361927816992E-002
 Born           2   4.4159798984332358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8210111789090040     
 Born           1   2.3283817997994179E-002
 Born           2   4.1412424486251551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6393609286299551     
 Born           1   2.3283817998035188E-002
 Born           2   4.1412424436071314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8207607451612318     
 Born           1   2.3283817998048247E-002
 Born           2   4.1412424452614667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8209829633328738     
 Born           1   2.4042361927793070E-002
 Born           2   4.4159799003165383E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.0495996333232     
 Born           1   1.9087891481582509E-002
 Born           2   2.6621840806412197E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7565853910672491     
 Born           1   2.4042361927823986E-002
 Born           2   4.4159798969425662E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8210111789089556     
 Born           1   2.3283817998045020E-002
 Born           2   4.1412424428902013E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8207607451607335     
 Born           1   2.3283817998000094E-002
 Born           2   4.1412424486897478E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6393609286297766     
 Born           1   2.3283817998017643E-002
 Born           2   4.1412424482682073E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8209829633329355     
 Born           1   2.4042361927840053E-002
 Born           2   4.4159798952577804E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6417437214789201     
 Born           1   2.3283817998018885E-002
 Born           2   4.1412424477011770E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6414932877223603     
 Born           1   2.3283817997995272E-002
 Born           2   4.1412424494676649E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6417437083733812     
 Born           1   2.4042361927816992E-002
 Born           2   4.4159798984332358E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8210111789090040     
 Born           1   2.3283817997994179E-002
 Born           2   4.1412424486251551E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6393609286299551     
 Born           1   2.3283817998035188E-002
 Born           2   4.1412424436071314E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8207607451612318     
 Born           1   2.3283817998048247E-002
 Born           2   4.1412424452614667E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8209829633328738     
 Born           1   2.4042361927793070E-002
 Born           2   4.4159799003165383E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.5164180654576409     
 Born           1   1.9132971639848968E-002
 Born           2   2.6752940541721960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4059809705491730     
 Born           1   2.4108769396831851E-002
 Born           2   4.4408735276603464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7998467358391519     
 Born           1   2.3346349675945694E-002
 Born           2   4.1641937672205868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7995968362889085     
 Born           1   2.3346349675971722E-002
 Born           2   4.1641937656826223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5970498411186691     
 Born           1   2.3346349675966195E-002
 Born           2   4.1641937659979619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7998195154217496     
 Born           1   2.4108769396827979E-002
 Born           2   4.4408735280567198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5994163644522015     
 Born           1   2.3346349675949250E-002
 Born           2   4.1641937674147099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5991664648936723     
 Born           1   2.3346349675946908E-002
 Born           2   4.1641937672211262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5994163515915396     
 Born           1   2.4108769396832697E-002
 Born           2   4.4408735279168564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7998467358391954     
 Born           1   2.3346349675985634E-002
 Born           2   4.1641937653323268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5970498411188396     
 Born           1   2.3346349675932649E-002
 Born           2   4.1641937667659362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7995968362894041     
 Born           1   2.3346349675952883E-002
 Born           2   4.1641937655359196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7998195154216887     
 Born           1   2.4108769396828818E-002
 Born           2   4.4408735287381734E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.1163048535977     
 Born           1   1.9132971639848968E-002
 Born           2   2.6752940541721960E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7967748216024582     
 Born           1   2.4108769396831851E-002
 Born           2   4.4408735276603464E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7998467358391519     
 Born           1   2.3346349675945694E-002
 Born           2   4.1641937672205868E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7995968362889085     
 Born           1   2.3346349675971722E-002
 Born           2   4.1641937656826223E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5970498411186691     
 Born           1   2.3346349675966195E-002
 Born           2   4.1641937659979619E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7998195154217496     
 Born           1   2.4108769396827979E-002
 Born           2   4.4408735280567198E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5994163644522015     
 Born           1   2.3346349675949250E-002
 Born           2   4.1641937674147099E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5991664648936723     
 Born           1   2.3346349675946908E-002
 Born           2   4.1641937672211262E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5994163515915396     
 Born           1   2.4108769396832697E-002
 Born           2   4.4408735279168564E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7998467358391954     
 Born           1   2.3346349675985634E-002
 Born           2   4.1641937653323268E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5970498411188396     
 Born           1   2.3346349675932649E-002
 Born           2   4.1641937667659362E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7995968362894041     
 Born           1   2.3346349675952883E-002
 Born           2   4.1641937655359196E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7998195154216887     
 Born           1   2.4108769396828818E-002
 Born           2   4.4408735287381734E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.2197090144253391     
 Born           1   1.9196243103979060E-002
 Born           2   2.6931257173942979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4623960530926405     
 Born           1   2.4201136130726251E-002
 Born           2   4.4746034550564214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7728649784181916     
 Born           1   2.3433451551714207E-002
 Born           2   4.1953047805702989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7726157694434836     
 Born           1   2.3433451551720837E-002
 Born           2   4.1953047818221655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5431090310849145     
 Born           1   2.3433451551746389E-002
 Born           2   4.1953047786716902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7728390208985165     
 Born           1   2.4201136130730296E-002
 Born           2   4.4746034561489536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5454548027744144     
 Born           1   2.3433451551732442E-002
 Born           2   4.1953047802553233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5452055937914544     
 Born           1   2.3433451551743624E-002
 Born           2   4.1953047781650059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5454547902243911     
 Born           1   2.4201136130743255E-002
 Born           2   4.4746034567473058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7728649784182342     
 Born           1   2.3433451551733143E-002
 Born           2   4.1953047806795946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5431090310850832     
 Born           1   2.3433451551742816E-002
 Born           2   4.1953047780726488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7726157694439681     
 Born           1   2.3433451551760579E-002
 Born           2   4.1953047793116269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7728390208984526     
 Born           1   2.4201136130732090E-002
 Born           2   4.4746034546969521E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.3395605554310     
 Born           1   1.9196243103979060E-002
 Born           2   2.6931257173942979E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8511603623708091     
 Born           1   2.4201136130726251E-002
 Born           2   4.4746034550564214E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7728649784181916     
 Born           1   2.3433451551714207E-002
 Born           2   4.1953047805702989E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7726157694434836     
 Born           1   2.3433451551720837E-002
 Born           2   4.1953047818221655E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5431090310849145     
 Born           1   2.3433451551746389E-002
 Born           2   4.1953047786716902E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7728390208985165     
 Born           1   2.4201136130730296E-002
 Born           2   4.4746034561489536E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5454548027744144     
 Born           1   2.3433451551732442E-002
 Born           2   4.1953047802553233E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5452055937914544     
 Born           1   2.3433451551743624E-002
 Born           2   4.1953047781650059E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5454547902243911     
 Born           1   2.4201136130743255E-002
 Born           2   4.4746034567473058E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7728649784182342     
 Born           1   2.3433451551733143E-002
 Born           2   4.1953047806795946E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5431090310850832     
 Born           1   2.3433451551742816E-002
 Born           2   4.1953047780726488E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7726157694439681     
 Born           1   2.3433451551760579E-002
 Born           2   4.1953047793116269E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7728390208984526     
 Born           1   2.4201136130732090E-002
 Born           2   4.4746034546969521E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.702312730281530     
 Born           1   1.9281188099059009E-002
 Born           2   2.7162413579286349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5349857807795262     
 Born           1   2.4323926666039237E-002
 Born           2   4.5181345593463067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7405901050205479     
 Born           1   2.3549427429307161E-002
 Born           2   4.2354752362314371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7403417358802997     
 Born           1   2.3549427429292481E-002
 Born           2   4.2354752388201324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4785864633023671     
 Born           1   2.3549427429316625E-002
 Born           2   4.2354752380406263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7405656497383957     
 Born           1   2.4323926666051470E-002
 Born           2   4.5181345568407636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4809073976836542     
 Born           1   2.3549427429313048E-002
 Born           2   4.2354752372734502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4806590285351868     
 Born           1   2.3549427429317742E-002
 Born           2   4.2354752368795454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4809073855029204     
 Born           1   2.4323926666038786E-002
 Born           2   4.5181345579842357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7405901050205923     
 Born           1   2.3549427429311872E-002
 Born           2   4.2354752390952473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4785864633025394     
 Born           1   2.3549427429300999E-002
 Born           2   4.2354752359342566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7403417358807767     
 Born           1   2.3549427429272306E-002
 Born           2   4.2354752393743176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7405656497383384     
 Born           1   2.4323926666027340E-002
 Born           2   4.5181345600796062E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.9399833757066     
 Born           1   1.9281188099059009E-002
 Born           2   2.7162413579286349E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9212369572856938     
 Born           1   2.4323926666039237E-002
 Born           2   4.5181345593463067E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7405901050205479     
 Born           1   2.3549427429307161E-002
 Born           2   4.2354752362314371E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7403417358802997     
 Born           1   2.3549427429292481E-002
 Born           2   4.2354752388201324E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4785864633023671     
 Born           1   2.3549427429316625E-002
 Born           2   4.2354752380406263E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7405656497383957     
 Born           1   2.4323926666051470E-002
 Born           2   4.5181345568407636E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4809073976836542     
 Born           1   2.3549427429313048E-002
 Born           2   4.2354752372734502E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4806590285351868     
 Born           1   2.3549427429317742E-002
 Born           2   4.2354752368795454E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4809073855029204     
 Born           1   2.4323926666038786E-002
 Born           2   4.5181345579842357E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7405901050205923     
 Born           1   2.3549427429311872E-002
 Born           2   4.2354752390952473E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4785864633025394     
 Born           1   2.3549427429300999E-002
 Born           2   4.2354752359342566E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7403417358807767     
 Born           1   2.3549427429272306E-002
 Born           2   4.2354752393743176E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7405656497383384     
 Born           1   2.4323926666027340E-002
 Born           2   4.5181345600796062E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.906946094611209     
 Born           1   1.9392131943669799E-002
 Born           2   2.7453486232727671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6256345387062527     
 Born           1   2.4482699249796947E-002
 Born           2   4.5726846994679765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7036320006150549     
 Born           1   2.3699633150296009E-002
 Born           2   4.2858403547780575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7033846112725501     
 Born           1   2.3699633150259056E-002
 Born           2   4.2858403567674737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4047014035248679     
 Born           1   2.3699633150286462E-002
 Born           2   4.2858403559683021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7036092544145092     
 Born           1   2.4482699249790581E-002
 Born           2   4.5726846993236251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4069938773343260     
 Born           1   2.3699633150281150E-002
 Born           2   4.2858403539627917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4067464879836304     
 Born           1   2.3699633150284803E-002
 Born           2   4.2858403560308186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4069938655734253     
 Born           1   2.4482699249780946E-002
 Born           2   4.5726846985072751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7036320006150971     
 Born           1   2.3699633150268812E-002
 Born           2   4.2858403566371315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4047014035250367     
 Born           1   2.3699633150295069E-002
 Born           2   4.2858403542396726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7033846112730160     
 Born           1   2.3699633150272060E-002
 Born           2   4.2858403559611389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7036092544144550     
 Born           1   2.4482699249782091E-002
 Born           2   4.5726846989873165E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.1773162777388     
 Born           1   1.9392131943669799E-002
 Born           2   2.7453486232727671E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0088703577302196     
 Born           1   2.4482699249796947E-002
 Born           2   4.5726846994679765E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7036320006150549     
 Born           1   2.3699633150296009E-002
 Born           2   4.2858403547780575E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7033846112725501     
 Born           1   2.3699633150259056E-002
 Born           2   4.2858403567674737E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4047014035248679     
 Born           1   2.3699633150286462E-002
 Born           2   4.2858403559683021E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7036092544145092     
 Born           1   2.4482699249790581E-002
 Born           2   4.5726846993236251E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4069938773343260     
 Born           1   2.3699633150281150E-002
 Born           2   4.2858403539627917E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4067464879836304     
 Born           1   2.3699633150284803E-002
 Born           2   4.2858403560308186E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4069938655734253     
 Born           1   2.4482699249780946E-002
 Born           2   4.5726846985072751E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7036320006150971     
 Born           1   2.3699633150268812E-002
 Born           2   4.2858403566371315E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4047014035250367     
 Born           1   2.3699633150295069E-002
 Born           2   4.2858403542396726E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7033846112730160     
 Born           1   2.3699633150272060E-002
 Born           2   4.2858403559611389E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7036092544144550     
 Born           1   2.4482699249782091E-002
 Born           2   4.5726846989873165E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.806865035647087     
 Born           1   1.9534245628773560E-002
 Born           2   2.7813070145675011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7365968432396945     
 Born           1   2.4684118469929160E-002
 Born           2   4.6397383748896778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6626603051861970     
 Born           1   2.3890487263412613E-002
 Born           2   4.3477832454588183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6624140243956651     
 Born           1   2.3890487263378821E-002
 Born           2   4.3477832468570813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3227925765295838     
 Born           1   2.3890487263387706E-002
 Born           2   4.3477832469312834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6626394397036259     
 Born           1   2.4684118469910803E-002
 Born           2   4.6397383765863519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3250534752874019     
 Born           1   2.3890487263382113E-002
 Born           2   4.3477832470684621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3248071944886997     
 Born           1   2.3890487263375188E-002
 Born           2   4.3477832460151875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3250534639881018     
 Born           1   2.4684118469903090E-002
 Born           2   4.6397383764852751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6626603051862383     
 Born           1   2.3890487263390544E-002
 Born           2   4.3477832455726392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3227925765297446     
 Born           1   2.3890487263409942E-002
 Born           2   4.3477832449925877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6624140243961185     
 Born           1   2.3890487263404109E-002
 Born           2   4.3477832452228912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6626394397035669     
 Born           1   2.4684118469918515E-002
 Born           2   4.6397383764457742E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.3426579940162     
 Born           1   1.9534245628773560E-002
 Born           2   2.7813070145675011E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1162759887151337     
 Born           1   2.4684118469929160E-002
 Born           2   4.6397383748896778E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6626603051861970     
 Born           1   2.3890487263412613E-002
 Born           2   4.3477832454588183E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6624140243956651     
 Born           1   2.3890487263378821E-002
 Born           2   4.3477832468570813E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3227925765295838     
 Born           1   2.3890487263387706E-002
 Born           2   4.3477832469312834E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6626394397036259     
 Born           1   2.4684118469910803E-002
 Born           2   4.6397383765863519E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3250534752874019     
 Born           1   2.3890487263382113E-002
 Born           2   4.3477832470684621E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3248071944886997     
 Born           1   2.3890487263375188E-002
 Born           2   4.3477832460151875E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3250534639881018     
 Born           1   2.4684118469903090E-002
 Born           2   4.6397383764852751E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6626603051862383     
 Born           1   2.3890487263390544E-002
 Born           2   4.3477832455726392E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3227925765297446     
 Born           1   2.3890487263409942E-002
 Born           2   4.3477832449925877E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6624140243961185     
 Born           1   2.3890487263404109E-002
 Born           2   4.3477832452228912E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6626394397035669     
 Born           1   2.4684118469918515E-002
 Born           2   4.6397383764457742E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.400207050163125     
 Born           1   1.9713528804378867E-002
 Born           2   2.8251325303127884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8704338764804387     
 Born           1   2.4935946149529518E-002
 Born           2   4.7210580912373709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6319043717112485     
 Born           1   2.4129460410585418E-002
 Born           2   4.4229451680461973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6181250587113269     
 Born           1   2.4129460410579381E-002
 Born           2   4.4229451671387011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2683001523725563     
 Born           1   2.4129460410590758E-002
 Born           2   4.4229451667652463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6363957944917553     
 Born           1   2.4935946149532838E-002
 Born           2   4.7210580903005647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2364763341483211     
 Born           1   2.4129460410579340E-002
 Born           2   4.4229451673651002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2683001523698190     
 Born           1   2.4129460410582344E-002
 Born           2   4.4229451669149394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2364763233433171     
 Born           1   2.4935946149525948E-002
 Born           2   4.7210580911554933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6319043717115411     
 Born           1   2.4129460410596854E-002
 Born           2   4.4229451665509714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2683001523727429     
 Born           1   2.4129460410589484E-002
 Born           2   4.4229451671298981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6181250587117724     
 Born           1   2.4129460410579756E-002
 Born           2   4.4229451662904661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6363957944916727     
 Born           1   2.4935946149539048E-002
 Born           2   4.7210580899544725E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.7492384036614     
 Born           1   1.9713528804378867E-002
 Born           2   2.8251325303127884E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2459426323610963     
 Born           1   2.4935946149529518E-002
 Born           2   4.7210580912373709E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6319043717112485     
 Born           1   2.4129460410585418E-002
 Born           2   4.4229451680461973E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6181250587113269     
 Born           1   2.4129460410579381E-002
 Born           2   4.4229451671387011E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2683001523725563     
 Born           1   2.4129460410590758E-002
 Born           2   4.4229451667652463E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6363957944917553     
 Born           1   2.4935946149532838E-002
 Born           2   4.7210580903005647E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2364763341483211     
 Born           1   2.4129460410579340E-002
 Born           2   4.4229451673651002E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2683001523698190     
 Born           1   2.4129460410582344E-002
 Born           2   4.4229451669149394E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2364763233433171     
 Born           1   2.4935946149525948E-002
 Born           2   4.7210580911554933E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6319043717115411     
 Born           1   2.4129460410596854E-002
 Born           2   4.4229451665509714E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2683001523727429     
 Born           1   2.4129460410589484E-002
 Born           2   4.4229451671298981E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6181250587117724     
 Born           1   2.4129460410579756E-002
 Born           2   4.4229451662904661E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6363957944916727     
 Born           1   2.4935946149539048E-002
 Born           2   4.7210580899544725E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.713112062865900     
 Born           1   1.9936750595657100E-002
 Born           2   2.8779969374703622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0298427822074618     
 Born           1   2.5246983121695269E-002
 Born           2   4.8186876886125211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6444639723181704     
 Born           1   2.4425017019059140E-002
 Born           2   4.5132281669601943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5711916366472982     
 Born           1   2.4425017019062432E-002
 Born           2   4.5132281648780586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2934947156057914     
 Born           1   2.4425017019073240E-002
 Born           2   4.5132281652965085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6490307588156985     
 Born           1   2.5246983121697507E-002
 Born           2   4.8186876870174631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1426102733639594     
 Born           1   2.4425017019062852E-002
 Born           2   4.5132281656284546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2934947156030328     
 Born           1   2.4425017019063557E-002
 Born           2   4.5132281648425666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1426102630770103     
 Born           1   2.5246983121681478E-002
 Born           2   4.8186876885690324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6444639723184644     
 Born           1   2.4425017019069174E-002
 Born           2   4.5132281658049525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2934947156059735     
 Born           1   2.4425017019038736E-002
 Born           2   4.5132281666618930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5711916366477303     
 Born           1   2.4425017019065950E-002
 Born           2   4.5132281663615094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6490307588156083     
 Born           1   2.5246983121704869E-002
 Born           2   4.8186876875506785E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.7213110726476     
 Born           1   1.9936750595657100E-002
 Born           2   2.8779969374703622E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4004427547203981     
 Born           1   2.5246983121695269E-002
 Born           2   4.8186876886125211E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6444639723181704     
 Born           1   2.4425017019059140E-002
 Born           2   4.5132281669601943E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5711916366472982     
 Born           1   2.4425017019062432E-002
 Born           2   4.5132281648780586E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2934947156057914     
 Born           1   2.4425017019073240E-002
 Born           2   4.5132281652965085E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6490307588156985     
 Born           1   2.5246983121697507E-002
 Born           2   4.8186876870174631E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1426102733639594     
 Born           1   2.4425017019062852E-002
 Born           2   4.5132281656284546E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2934947156030328     
 Born           1   2.4425017019063557E-002
 Born           2   4.5132281648425666E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1426102630770103     
 Born           1   2.5246983121681478E-002
 Born           2   4.8186876885690324E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6444639723184644     
 Born           1   2.4425017019069174E-002
 Born           2   4.5132281658049525E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2934947156059735     
 Born           1   2.4425017019038736E-002
 Born           2   4.5132281666618930E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5711916366477303     
 Born           1   2.4425017019065950E-002
 Born           2   4.5132281663615094E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6490307588156083     
 Born           1   2.5246983121704869E-002
 Born           2   4.8186876875506785E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.806266967796994     
 Born           1   2.0211308216628657E-002
 Born           2   2.9412151045601003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2172758866755782     
 Born           1   2.5626913144899635E-002
 Born           2   4.9349369930245614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6615608142350577     
 Born           1   2.4786462327695415E-002
 Born           2   4.6207802320513832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5222011682774568     
 Born           1   2.4786462327662712E-002
 Born           2   4.6207802344578072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3277788347732526     
 Born           1   2.4786462327665598E-002
 Born           2   4.6207802352906927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6662180381885499     
 Born           1   2.5626913144892439E-002
 Born           2   4.9349369936310797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0446300837539910     
 Born           1   2.4786462327660005E-002
 Born           2   4.6207802347235377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3277788347704629     
 Born           1   2.4786462327666618E-002
 Born           2   4.6207802338833535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0446300740005050     
 Born           1   2.5626913144892346E-002
 Born           2   4.9349369935915347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6615608142353531     
 Born           1   2.4786462327677186E-002
 Born           2   4.6207802342721769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3277788347734401     
 Born           1   2.4786462327685554E-002
 Born           2   4.6207802330920858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5222011682778769     
 Born           1   2.4786462327683518E-002
 Born           2   4.6207802329243320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6662180381884641     
 Born           1   2.5626913144900284E-002
 Born           2   4.9349369926233239E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.58025374491115     
 Born           1   2.0211308216628657E-002
 Born           2   2.9412151045601003E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5820242481616900     
 Born           1   2.5626913144899635E-002
 Born           2   4.9349369930245614E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6615608142350577     
 Born           1   2.4786462327695415E-002
 Born           2   4.6207802320513832E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5222011682774568     
 Born           1   2.4786462327662712E-002
 Born           2   4.6207802344578072E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3277788347732526     
 Born           1   2.4786462327665598E-002
 Born           2   4.6207802352906927E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6662180381885499     
 Born           1   2.5626913144892439E-002
 Born           2   4.9349369936310797E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0446300837539910     
 Born           1   2.4786462327660005E-002
 Born           2   4.6207802347235377E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3277788347704629     
 Born           1   2.4786462327666618E-002
 Born           2   4.6207802338833535E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0446300740005050     
 Born           1   2.5626913144892346E-002
 Born           2   4.9349369935915347E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6615608142353531     
 Born           1   2.4786462327677186E-002
 Born           2   4.6207802342721769E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3277788347734401     
 Born           1   2.4786462327685554E-002
 Born           2   4.6207802330920858E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5222011682778769     
 Born           1   2.4786462327683518E-002
 Born           2   4.6207802329243320E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6662180381884641     
 Born           1   2.5626913144900284E-002
 Born           2   4.9349369926233239E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.782445190806015     
 Born           1   2.0544934960226115E-002
 Born           2   3.0162090661810277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4341731446019921     
 Born           1   2.6085965409241428E-002
 Born           2   5.0723292434215476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6840308474484238     
 Born           1   2.5223614293775440E-002
 Born           2   4.7479456620401128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4715613496918274     
 Born           1   2.5223614293754647E-002
 Born           2   4.7479456619621722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3728264843842899     
 Born           1   2.5223614293785970E-002
 Born           2   4.7479456626430600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6887956572434457     
 Born           1   2.6085965409240162E-002
 Born           2   5.0723292430525557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9433511182097893     
 Born           1   2.5223614293769476E-002
 Born           2   4.7479456635173796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3728264843814610     
 Born           1   2.5223614293765424E-002
 Born           2   4.7479456628083012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9433511089978222     
 Born           1   2.6085965409232852E-002
 Born           2   5.0723292427286374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6840308474487249     
 Born           1   2.5223614293769084E-002
 Born           2   4.7479456614225398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3728264843844853     
 Born           1   2.5223614293772387E-002
 Born           2   4.7479456606427233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4715613496922328     
 Born           1   2.5223614293759758E-002
 Born           2   4.7479456622500679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6887956572433596     
 Born           1   2.6085965409251181E-002
 Born           2   5.0723292431344130E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.62624085504649     
 Born           1   2.0544934960226115E-002
 Born           2   3.0162090661810277E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7918048161069091     
 Born           1   2.6085965409241428E-002
 Born           2   5.0723292434215476E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6840308474484238     
 Born           1   2.5223614293775440E-002
 Born           2   4.7479456620401128E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4715613496918274     
 Born           1   2.5223614293754647E-002
 Born           2   4.7479456619621722E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3728264843842899     
 Born           1   2.5223614293785970E-002
 Born           2   4.7479456626430600E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6887956572434457     
 Born           1   2.6085965409240162E-002
 Born           2   5.0723292430525557E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9433511182097893     
 Born           1   2.5223614293769476E-002
 Born           2   4.7479456635173796E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3728264843814610     
 Born           1   2.5223614293765424E-002
 Born           2   4.7479456628083012E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9433511089978222     
 Born           1   2.6085965409232852E-002
 Born           2   5.0723292427286374E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6840308474487249     
 Born           1   2.5223614293769084E-002
 Born           2   4.7479456614225398E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3728264843844853     
 Born           1   2.5223614293772387E-002
 Born           2   4.7479456606427233E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4715613496922328     
 Born           1   2.5223614293759758E-002
 Born           2   4.7479456622500679E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6887956572433596     
 Born           1   2.6085965409251181E-002
 Born           2   5.0723292431344130E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.789319101204278     
 Born           1   2.0945144944602201E-002
 Born           2   3.1044296523146629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6795377354570613     
 Born           1   2.6634257698737056E-002
 Born           2   5.2334798107204542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7126498402246897     
 Born           1   2.5746167660800456E-002
 Born           2   4.8971512862296294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4193697111775512     
 Born           1   2.5746167660776986E-002
 Born           2   4.8971512892362623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4301912911390975     
 Born           1   2.5746167660791616E-002
 Born           2   4.8971512878368020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7175414745564810     
 Born           1   2.6634257698726748E-002
 Born           2   5.2334798127224986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8389683774685190     
 Born           1   2.5746167660766119E-002
 Born           2   4.8971512869488187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4301912911362162     
 Born           1   2.5746167660788747E-002
 Born           2   4.8971512870913547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8389683688003080     
 Born           1   2.6634257698739849E-002
 Born           2   5.2334798127978391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7126498402249957     
 Born           1   2.5746167660781284E-002
 Born           2   4.8971512896908595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4301912911392840     
 Born           1   2.5746167660772454E-002
 Born           2   4.8971512861086501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4193697111779451     
 Born           1   2.5746167660805706E-002
 Born           2   4.8971512864806846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7175414745563913     
 Born           1   2.6634257698760867E-002
 Born           2   5.2334798096818658E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.11293615437398     
 Born           1   2.0945144944602201E-002
 Born           2   3.1044296523146629E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0283000224780645     
 Born           1   2.6634257698737056E-002
 Born           2   5.2334798107204542E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7126498402246897     
 Born           1   2.5746167660800456E-002
 Born           2   4.8971512862296294E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4193697111775512     
 Born           1   2.5746167660776986E-002
 Born           2   4.8971512892362623E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4301912911390975     
 Born           1   2.5746167660791616E-002
 Born           2   4.8971512878368020E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7175414745564810     
 Born           1   2.6634257698726748E-002
 Born           2   5.2334798127224986E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8389683774685190     
 Born           1   2.5746167660766119E-002
 Born           2   4.8971512869488187E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4301912911362162     
 Born           1   2.5746167660788747E-002
 Born           2   4.8971512870913547E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8389683688003080     
 Born           1   2.6634257698739849E-002
 Born           2   5.2334798127978391E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7126498402249957     
 Born           1   2.5746167660781284E-002
 Born           2   4.8971512896908595E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4301912911392840     
 Born           1   2.5746167660772454E-002
 Born           2   4.8971512861086501E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4193697111779451     
 Born           1   2.5746167660805706E-002
 Born           2   4.8971512864806846E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7175414745563913     
 Born           1   2.6634257698760867E-002
 Born           2   5.2334798096818658E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.004247608226073     
 Born           1   2.1418238192823760E-002
 Born           2   3.2072049532076012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9475437706104524     
 Born           1   2.7280603193048519E-002
 Born           2   5.4208554463826164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7480167213524749     
 Born           1   2.6362541567173291E-002
 Born           2   5.0706813573209228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3851933312087898     
 Born           1   2.6362541567161273E-002
 Born           2   5.0706813565689066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5010729901667954     
 Born           1   2.6362541567194496E-002
 Born           2   5.0706813563969887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7530562966497252     
 Born           1   2.7280603193047159E-002
 Born           2   5.4208554456669650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7665151321821719     
 Born           1   2.6362541567170647E-002
 Born           2   5.0706813578398619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5010729901638555     
 Born           1   2.6362541567175272E-002
 Born           2   5.0706813570545174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7665862349210313     
 Born           1   2.7280603193049976E-002
 Born           2   5.4208554443374574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7480167213527875     
 Born           1   2.6362541567184861E-002
 Born           2   5.0706813562966661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5010729901669846     
 Born           1   2.6362541567170446E-002
 Born           2   5.0706813564252925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3851933312085571     
 Born           1   2.6362541567155857E-002
 Born           2   5.0706813569103571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7530562966496359     
 Born           1   2.7280603193025863E-002
 Born           2   5.4208554462082414E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.21176441251691     
 Born           1   2.1418238192823760E-002
 Born           2   3.2072049532076012E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2849857957613935     
 Born           1   2.7280603193048519E-002
 Born           2   5.4208554463826164E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7480167213524749     
 Born           1   2.6362541567173291E-002
 Born           2   5.0706813573209228E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3851933312087898     
 Born           1   2.6362541567161273E-002
 Born           2   5.0706813565689066E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5010729901667954     
 Born           1   2.6362541567194496E-002
 Born           2   5.0706813563969887E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7530562966497252     
 Born           1   2.7280603193047159E-002
 Born           2   5.4208554456669650E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7665151321821719     
 Born           1   2.6362541567170647E-002
 Born           2   5.0706813578398619E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5010729901638555     
 Born           1   2.6362541567175272E-002
 Born           2   5.0706813570545174E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7665862349210313     
 Born           1   2.7280603193049976E-002
 Born           2   5.4208554443374574E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7480167213527875     
 Born           1   2.6362541567184861E-002
 Born           2   5.0706813562966661E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5010729901669846     
 Born           1   2.6362541567170446E-002
 Born           2   5.0706813564252925E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3851933312085571     
 Born           1   2.6362541567155857E-002
 Born           2   5.0706813569103571E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7530562966496359     
 Born           1   2.7280603193025863E-002
 Born           2   5.4208554462082414E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.581110094561808     
 Born           1   2.1967610430427359E-002
 Born           2   3.3254696754043618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2241233454688247     
 Born           1   2.8030463971520807E-002
 Born           2   5.6363374308365142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7903642420948578     
 Born           1   2.7077906380755769E-002
 Born           2   5.2702698199656474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4220329158053642     
 Born           1   2.7077906380742419E-002
 Born           2   5.2702698200257963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5859383492598909     
 Born           1   2.7077906380749174E-002
 Born           2   5.2702698208790952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7955741402798262     
 Born           1   2.8030463971522437E-002
 Born           2   5.6363374296608880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8400694544773089     
 Born           1   2.7077906380747484E-002
 Born           2   5.2702698201741002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5859383492568817     
 Born           1   2.7077906380739935E-002
 Born           2   5.2702698205032945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8401432623826919     
 Born           1   2.8030463971522954E-002
 Born           2   5.6363374297688827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7903642420951753     
 Born           1   2.7077906380748383E-002
 Born           2   5.2702698189824834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5859383492600774     
 Born           1   2.7077906380738530E-002
 Born           2   5.2702698199931482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4220329158051186     
 Born           1   2.7077906380747287E-002
 Born           2   5.2702698189998476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7955741402797298     
 Born           1   2.8030463971501943E-002
 Born           2   5.6363374307898921E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.96164188275895     
 Born           1   2.1967610430427359E-002
 Born           2   3.3254696754043618E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5468803586904851     
 Born           1   2.8030463971520807E-002
 Born           2   5.6363374308365142E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7903642420948578     
 Born           1   2.7077906380755769E-002
 Born           2   5.2702698199656474E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4220329158053642     
 Born           1   2.7077906380742419E-002
 Born           2   5.2702698200257963E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5859383492598909     
 Born           1   2.7077906380749174E-002
 Born           2   5.2702698208790952E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7955741402798262     
 Born           1   2.8030463971522437E-002
 Born           2   5.6363374296608880E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8400694544773089     
 Born           1   2.7077906380747484E-002
 Born           2   5.2702698201741002E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5859383492568817     
 Born           1   2.7077906380739935E-002
 Born           2   5.2702698205032945E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8401432623826919     
 Born           1   2.8030463971522954E-002
 Born           2   5.6363374297688827E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7903642420951753     
 Born           1   2.7077906380748383E-002
 Born           2   5.2702698189824834E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5859383492600774     
 Born           1   2.7077906380738530E-002
 Born           2   5.2702698199931482E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4220329158051186     
 Born           1   2.7077906380747287E-002
 Born           2   5.2702698189998476E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7955741402797298     
 Born           1   2.8030463971501943E-002
 Born           2   5.6363374307898921E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.860353288235142     
 Born           1   2.2591047912639554E-002
 Born           2   3.4593147440010564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4835577273976339     
 Born           1   2.8882647572689716E-002
 Born           2   5.8804858005662099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8392668876159703     
 Born           1   2.7891002925236875E-002
 Born           2   5.4964145350604915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4645714600243105     
 Born           1   2.7891002925220544E-002
 Born           2   5.4964145367165636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6839363361428656     
 Born           1   2.7891002925226241E-002
 Born           2   5.4964145354502127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8446694882825629     
 Born           1   2.8882647572694171E-002
 Born           2   5.8804858000194908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9250053049532045     
 Born           1   2.7891002925225523E-002
 Born           2   5.4964145346663623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6839363361397961     
 Born           1   2.7891002925222882E-002
 Born           2   5.4964145348030823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9250821680354795     
 Born           1   2.8882647572697383E-002
 Born           2   5.8804857993536429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8392668876162945     
 Born           1   2.7891002925243782E-002
 Born           2   5.4964145364571391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6839363361430717     
 Born           1   2.7891002925226116E-002
 Born           2   5.4964145346327697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4645714600240516     
 Born           1   2.7891002925248057E-002
 Born           2   5.4964145345805579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8446694882824670     
 Born           1   2.8882647572702005E-002
 Born           2   5.8804858000834959E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.20005277961923     
 Born           1   2.2591047912639554E-002
 Born           2   3.4593147440010564E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7872509780841357     
 Born           1   2.8882647572689716E-002
 Born           2   5.8804858005662099E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8392668876159703     
 Born           1   2.7891002925236875E-002
 Born           2   5.4964145350604915E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4645714600243105     
 Born           1   2.7891002925220544E-002
 Born           2   5.4964145367165636E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6839363361428656     
 Born           1   2.7891002925226241E-002
 Born           2   5.4964145354502127E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8446694882825629     
 Born           1   2.8882647572694171E-002
 Born           2   5.8804858000194908E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9250053049532045     
 Born           1   2.7891002925225523E-002
 Born           2   5.4964145346663623E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6839363361397961     
 Born           1   2.7891002925222882E-002
 Born           2   5.4964145348030823E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9250821680354795     
 Born           1   2.8882647572697383E-002
 Born           2   5.8804857993536429E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8392668876162945     
 Born           1   2.7891002925243782E-002
 Born           2   5.4964145364571391E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6839363361430717     
 Born           1   2.7891002925226116E-002
 Born           2   5.4964145346327697E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4645714600240516     
 Born           1   2.7891002925248057E-002
 Born           2   5.4964145345805579E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8446694882824670     
 Born           1   2.8882647572702005E-002
 Born           2   5.8804858000834959E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.345295735426610     
 Born           1   2.3276733929786509E-002
 Born           2   3.6072974843071747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6883386073349778     
 Born           1   2.9824378899695539E-002
 Born           2   6.1513982067203050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8932242277772211     
 Born           1   2.8789403455432384E-002
 Born           2   5.7473149744999085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5115070771157515     
 Born           1   2.8789403455427062E-002
 Born           2   5.7473149738391720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7920638270205549     
 Born           1   2.8789403455441571E-002
 Born           2   5.7473149742024163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8988396473178577     
 Born           1   2.9824378899682345E-002
 Born           2   6.1513982076360655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0187207276228269     
 Born           1   2.8789403455427791E-002
 Born           2   5.7473149741919307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7920638270173930     
 Born           1   2.8789403455429595E-002
 Born           2   5.7473149739112477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0188009655480315     
 Born           1   2.9824378899688905E-002
 Born           2   6.1513982067372633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8932242277775475     
 Born           1   2.8789403455442807E-002
 Born           2   5.7473149747955535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7920638270207556     
 Born           1   2.8789403455433075E-002
 Born           2   5.7473149739398327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5115070771154695     
 Born           1   2.8789403455452903E-002
 Born           2   5.7473149749309134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8988396473177565     
 Born           1   2.9824378899694463E-002
 Born           2   6.1513982051935952E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.47549177465294     
 Born           1   2.3276733929786509E-002
 Born           2   3.6072974843071747E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9678144075540507     
 Born           1   2.9824378899695539E-002
 Born           2   6.1513982067203050E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8932242277772211     
 Born           1   2.8789403455432384E-002
 Born           2   5.7473149744999085E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5115070771157515     
 Born           1   2.8789403455427062E-002
 Born           2   5.7473149738391720E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7920638270205549     
 Born           1   2.8789403455441571E-002
 Born           2   5.7473149742024163E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8988396473178577     
 Born           1   2.9824378899682345E-002
 Born           2   6.1513982076360655E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0187207276228269     
 Born           1   2.8789403455427791E-002
 Born           2   5.7473149741919307E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7920638270173930     
 Born           1   2.8789403455429595E-002
 Born           2   5.7473149739112477E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0188009655480315     
 Born           1   2.9824378899688905E-002
 Born           2   6.1513982067372633E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8932242277775475     
 Born           1   2.8789403455442807E-002
 Born           2   5.7473149747955535E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7920638270207556     
 Born           1   2.8789403455433075E-002
 Born           2   5.7473149739398327E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5115070771154695     
 Born           1   2.8789403455452903E-002
 Born           2   5.7473149749309134E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8988396473177565     
 Born           1   2.9824378899694463E-002
 Born           2   6.1513982051935952E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.723431718118562     
 Born           1   2.3998067108138097E-002
 Born           2   3.7655053608000008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3274233648580420     
 Born           1   3.0824791696426018E-002
 Born           2   6.4431328821424347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9491412592774804     
 Born           1   2.9743262410074599E-002
 Born           2   6.0174060197974139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5601532352830869     
 Born           1   2.9743262410060110E-002
 Born           2   6.0174060203321078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9041249546094035     
 Born           1   2.9743262410074689E-002
 Born           2   6.0174060207822557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9549837537348522     
 Born           1   3.0824791696439716E-002
 Born           2   6.4431328823552473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1158472099345129     
 Born           1   2.9743262410059472E-002
 Born           2   6.0174060201939601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9041249546061607     
 Born           1   2.9743262410060031E-002
 Born           2   6.0174060202343419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1159310589655647     
 Born           1   3.0824791696432763E-002
 Born           2   6.4431328833410080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9491412592778152     
 Born           1   2.9743262410076392E-002
 Born           2   6.0174060202647599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9041249546096113     
 Born           1   2.9743262410054632E-002
 Born           2   6.0174060189130932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5601532352827823     
 Born           1   2.9743262410081760E-002
 Born           2   6.0174060191943339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9549837537347456     
 Born           1   3.0824791696447175E-002
 Born           2   6.4431328834794999E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.95753203954928     
 Born           1   2.3998067108138097E-002
 Born           2   3.7655053608000008E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3274233648580420     
 Born           1   3.0824791696426018E-002
 Born           2   6.4431328821424347E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9491412592774804     
 Born           1   2.9743262410074599E-002
 Born           2   6.0174060197974139E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5601532352830869     
 Born           1   2.9743262410060110E-002
 Born           2   6.0174060203321078E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9041249546094035     
 Born           1   2.9743262410074689E-002
 Born           2   6.0174060207822557E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9549837537348522     
 Born           1   3.0824791696439716E-002
 Born           2   6.4431328823552473E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1158472099345129     
 Born           1   2.9743262410059472E-002
 Born           2   6.0174060201939601E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9041249546061607     
 Born           1   2.9743262410060031E-002
 Born           2   6.0174060202343419E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1159310589655647     
 Born           1   3.0824791696432763E-002
 Born           2   6.4431328833410080E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9491412592778152     
 Born           1   2.9743262410076392E-002
 Born           2   6.0174060202647599E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9041249546096113     
 Born           1   2.9743262410054632E-002
 Born           2   6.0174060189130932E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5601532352827823     
 Born           1   2.9743262410081760E-002
 Born           2   6.0174060191943339E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9549837537347456     
 Born           1   3.0824791696447175E-002
 Born           2   6.4431328834794999E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.738828913577208     
 Born           1   2.4708441537218327E-002
 Born           2   3.9265341540132010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.1065595226438791     
 Born           1   3.1828092444932170E-002
 Born           2   6.7439229102698173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0018390574643834     
 Born           1   3.0698769982671695E-002
 Born           2   6.2957009401947320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6060135217583809     
 Born           1   3.0698769982672010E-002
 Born           2   6.2957009400467547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0097509617611706     
 Born           1   3.0698769982684410E-002
 Born           2   6.2957009380413696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0079119753275028     
 Born           1   3.1828092444930824E-002
 Born           2   6.7439229102563285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2074002866328977     
 Born           1   3.0698769982660447E-002
 Born           2   6.2957009392604614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0097509617578364     
 Born           1   3.0698769982659174E-002
 Born           2   6.2957009400689998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2074878242710207     
 Born           1   3.1828092444940788E-002
 Born           2   6.7439229105857809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0018390574647320     
 Born           1   3.0698769982695110E-002
 Born           2   6.2957009399003887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0097509617613865     
 Born           1   3.0698769982664166E-002
 Born           2   6.2957009383847785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6060135217580633     
 Born           1   3.0698769982685233E-002
 Born           2   6.2957009390462123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0079119753273900     
 Born           1   3.1828092444950856E-002
 Born           2   6.7439229096811904E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.39415633917304     
 Born           1   2.4708441537218327E-002
 Born           2   3.9265341540132010E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.1065595226438791     
 Born           1   3.1828092444932170E-002
 Born           2   6.7439229102698173E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0018390574643834     
 Born           1   3.0698769982671695E-002
 Born           2   6.2957009401947320E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6060135217583809     
 Born           1   3.0698769982672010E-002
 Born           2   6.2957009400467547E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0097509617611706     
 Born           1   3.0698769982684410E-002
 Born           2   6.2957009380413696E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0079119753275028     
 Born           1   3.1828092444930824E-002
 Born           2   6.7439229102563285E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2074002866328977     
 Born           1   3.0698769982660447E-002
 Born           2   6.2957009392604614E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0097509617578364     
 Born           1   3.0698769982659174E-002
 Born           2   6.2957009400689998E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2074878242710207     
 Born           1   3.1828092444940788E-002
 Born           2   6.7439229105857809E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0018390574647320     
 Born           1   3.0698769982695110E-002
 Born           2   6.2957009399003887E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0097509617613865     
 Born           1   3.0698769982664166E-002
 Born           2   6.2957009383847785E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6060135217580633     
 Born           1   3.0698769982685233E-002
 Born           2   6.2957009390462123E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0079119753273900     
 Born           1   3.1828092444950856E-002
 Born           2   6.7439229096811904E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.886306454011489     
 Born           1   2.5339088552552420E-002
 Born           2   4.0788783511826833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9036471998057873     
 Born           1   3.2749971346289909E-002
 Born           2   7.0349456412642272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0439254399097795     
 Born           1   3.1574754344619434E-002
 Born           2   6.5646562044304301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6426688164581185     
 Born           1   3.1574754344613459E-002
 Born           2   6.5646562036207344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0941406615369642     
 Born           1   3.1574754344627129E-002
 Born           2   6.5646562038311956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0502153077380645     
 Born           1   3.2749971346281020E-002
 Born           2   7.0349456410275852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2805544993044471     
 Born           1   3.1574754344616755E-002
 Born           2   6.5646562038285881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0941406615335492     
 Born           1   3.1574754344610607E-002
 Born           2   6.5646562037961271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2806455546537796     
 Born           1   3.2749971346286322E-002
 Born           2   7.0349456414928692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0439254399101268     
 Born           1   3.1574754344615187E-002
 Born           2   6.5646562044740814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0941406615371827     
 Born           1   3.1574754344613758E-002
 Born           2   6.5646562033549151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6426688164577743     
 Born           1   3.1574754344621821E-002
 Born           2   6.5646562034001168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0502153077379592     
 Born           1   3.2749971346278259E-002
 Born           2   7.0349456428447690E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.20569847966408     
 Born           1   2.5339088552552420E-002
 Born           2   4.0788783511826833E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9036471998057873     
 Born           1   3.2749971346289909E-002
 Born           2   7.0349456412642272E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0439254399097795     
 Born           1   3.1574754344619434E-002
 Born           2   6.5646562044304301E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6426688164581185     
 Born           1   3.1574754344613459E-002
 Born           2   6.5646562036207344E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0941406615369642     
 Born           1   3.1574754344627129E-002
 Born           2   6.5646562038311956E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0502153077380645     
 Born           1   3.2749971346281020E-002
 Born           2   7.0349456410275852E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2805544993044471     
 Born           1   3.1574754344616755E-002
 Born           2   6.5646562038285881E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0941406615335492     
 Born           1   3.1574754344610607E-002
 Born           2   6.5646562037961271E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2806455546537796     
 Born           1   3.2749971346286322E-002
 Born           2   7.0349456414928692E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0439254399101268     
 Born           1   3.1574754344615187E-002
 Born           2   6.5646562044740814E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0941406615371827     
 Born           1   3.1574754344613758E-002
 Born           2   6.5646562033549151E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6426688164577743     
 Born           1   3.1574754344621821E-002
 Born           2   6.5646562034001168E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0502153077379592     
 Born           1   3.2749971346278259E-002
 Born           2   7.0349456428447690E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.377423822773459     
 Born           1   2.5805155453202194E-002
 Born           2   4.2076349772897909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6465968461120610     
 Born           1   3.3483504675169348E-002
 Born           2   7.2910989806593247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0665501786025406     
 Born           1   3.2268436654294845E-002
 Born           2   6.8009094324307688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6624324249638951     
 Born           1   3.2268436654274341E-002
 Born           2   6.8009094316410089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1395718375281962     
 Born           1   3.2268436654302776E-002
 Born           2   6.8009094317876594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0730217624627185     
 Born           1   3.3483504675173352E-002
 Born           2   7.2910989799533559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3199528559437059     
 Born           1   3.2268436654285866E-002
 Born           2   6.8009094314731486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1395718375247332     
 Born           1   3.2268436654276457E-002
 Born           2   6.8009094314660688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3200469326120672     
 Born           1   3.3483504675172311E-002
 Born           2   7.2910989800229766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0665501786028875     
 Born           1   3.2268436654293568E-002
 Born           2   6.8009094309344736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1395718375284174     
 Born           1   3.2268436654282667E-002
 Born           2   6.8009094315887652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6624324249635323     
 Born           1   3.2268436654285929E-002
 Born           2   6.8009094320058076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0730217624626159     
 Born           1   3.3483504675172818E-002
 Born           2   7.2910989807653718E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.81605772830665     
 Born           1   2.5805155453202194E-002
 Born           2   4.2076349772897909E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6465968461120610     
 Born           1   3.3483504675169348E-002
 Born           2   7.2910989806593247E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0665501786025406     
 Born           1   3.2268436654294845E-002
 Born           2   6.8009094324307688E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6624324249638951     
 Born           1   3.2268436654274341E-002
 Born           2   6.8009094316410089E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1395718375281962     
 Born           1   3.2268436654302776E-002
 Born           2   6.8009094317876594E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0730217624627185     
 Born           1   3.3483504675173352E-002
 Born           2   7.2910989799533559E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3199528559437059     
 Born           1   3.2268436654285866E-002
 Born           2   6.8009094314731486E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1395718375247332     
 Born           1   3.2268436654276457E-002
 Born           2   6.8009094314660688E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3200469326120672     
 Born           1   3.3483504675172311E-002
 Born           2   7.2910989800229766E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0665501786028875     
 Born           1   3.2268436654293568E-002
 Born           2   6.8009094309344736E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1395718375284174     
 Born           1   3.2268436654282667E-002
 Born           2   6.8009094315887652E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6624324249635323     
 Born           1   3.2268436654285929E-002
 Born           2   6.8009094320058076E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0730217624626159     
 Born           1   3.3483504675172818E-002
 Born           2   7.2910989807653718E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   64.220516814939685     
 Born           1   2.6024506112112402E-002
 Born           2   4.2974135173517371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.247452864812914     
 Born           1   3.3920569205131590E-002
 Born           2   7.4853631861258963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0614721169123285     
 Born           1   3.2676104519040364E-002
 Born           2   6.9793556713025154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6581445503088710     
 Born           1   3.2676104519055435E-002
 Born           2   6.9793556709001395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1295395784077069     
 Born           1   3.2676104519057829E-002
 Born           2   6.9793556698629768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0680675843360175     
 Born           1   3.3920569205132971E-002
 Born           2   7.4853631864428398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3112926008986401     
 Born           1   3.2676104519046949E-002
 Born           2   6.9793556703806576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1295395784042199     
 Born           1   3.2676104519046484E-002
 Born           2   6.9793556702811238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3113888589489138     
 Born           1   3.3920569205133110E-002
 Born           2   7.4853631857467915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0614721169126717     
 Born           1   3.2676104519057690E-002
 Born           2   6.9793556706406113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1295395784079290     
 Born           1   3.2676104519035347E-002
 Born           2   6.9793556713640872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6581445503084860     
 Born           1   3.2676104519037290E-002
 Born           2   6.9793556706314878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0680675843359184     
 Born           1   3.3920569205140270E-002
 Born           2   7.4853631862544962E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.24258635549563     
 Born           1   2.6024506112112402E-002
 Born           2   4.2974135173517371E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.247452864812914     
 Born           1   3.3920569205131590E-002
 Born           2   7.4853631861258963E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0614721169123285     
 Born           1   3.2676104519040364E-002
 Born           2   6.9793556713025154E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6581445503088710     
 Born           1   3.2676104519055435E-002
 Born           2   6.9793556709001395E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1295395784077069     
 Born           1   3.2676104519057829E-002
 Born           2   6.9793556698629768E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0680675843360175     
 Born           1   3.3920569205132971E-002
 Born           2   7.4853631864428398E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3112926008986401     
 Born           1   3.2676104519046949E-002
 Born           2   6.9793556703806576E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1295395784042199     
 Born           1   3.2676104519046484E-002
 Born           2   6.9793556702811238E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3113888589489138     
 Born           1   3.3920569205133110E-002
 Born           2   7.4853631857467915E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0614721169126717     
 Born           1   3.2676104519057690E-002
 Born           2   6.9793556706406113E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1295395784079290     
 Born           1   3.2676104519035347E-002
 Born           2   6.9793556713640872E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6581445503084860     
 Born           1   3.2676104519037290E-002
 Born           2   6.9793556706314878E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0680675843359184     
 Born           1   3.3920569205140270E-002
 Born           2   7.4853631862544962E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.472688659041097     
 Born           1   2.5946597572157507E-002
 Born           2   4.3372334450607350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.629413269202846     
 Born           1   3.3987047101997084E-002
 Born           2   7.5967422781871062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0241207242188608     
 Born           1   3.2726996171059744E-002
 Born           2   7.0805465201822455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6258308961589152     
 Born           1   3.2726996171043327E-002
 Born           2   7.0805465200905938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0548864132003049     
 Born           1   3.2726996171057919E-002
 Born           2   7.0805465219302111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0307658321648252     
 Born           1   3.3987047101978543E-002
 Born           2   7.5967422792594974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2466370845627450     
 Born           1   3.2726996171040384E-002
 Born           2   7.0805465204019292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0548864131968321     
 Born           1   3.2726996171048538E-002
 Born           2   7.0805465199296955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2467344263774214     
 Born           1   3.3987047101986551E-002
 Born           2   7.5967422788237511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0241207242191983     
 Born           1   3.2726996171059154E-002
 Born           2   7.0805465210782939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0548864132005216     
 Born           1   3.2726996171041849E-002
 Born           2   7.0805465190556253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6258308961585177     
 Born           1   3.2726996171061444E-002
 Born           2   7.0805465202597700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0307658321647284     
 Born           1   3.3987047101985690E-002
 Born           2   7.5967422794573318E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   786.74999617788205     
 Born           1   2.5946597572157507E-002
 Born           2   4.3372334450607350E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.629413269202846     
 Born           1   3.3987047101997084E-002
 Born           2   7.5967422781871062E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0241207242188608     
 Born           1   3.2726996171059744E-002
 Born           2   7.0805465201822455E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6258308961589152     
 Born           1   3.2726996171043327E-002
 Born           2   7.0805465200905938E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0548864132003049     
 Born           1   3.2726996171057919E-002
 Born           2   7.0805465219302111E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0307658321648252     
 Born           1   3.3987047101978543E-002
 Born           2   7.5967422792594974E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2466370845627450     
 Born           1   3.2726996171040384E-002
 Born           2   7.0805465204019292E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0548864131968321     
 Born           1   3.2726996171048538E-002
 Born           2   7.0805465199296955E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2467344263774214     
 Born           1   3.3987047101986551E-002
 Born           2   7.5967422788237511E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0241207242191983     
 Born           1   3.2726996171059154E-002
 Born           2   7.0805465210782939E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0548864132005216     
 Born           1   3.2726996171041849E-002
 Born           2   7.0805465190556253E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6258308961585177     
 Born           1   3.2726996171061444E-002
 Born           2   7.0805465202597700E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0307658321647284     
 Born           1   3.3987047101985690E-002
 Born           2   7.5967422794573318E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.565453504267083     
 Born           1   2.5577409878194249E-002
 Born           2   4.3251891793620161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.758974819599040     
 Born           1   3.3676198305474532E-002
 Born           2   7.6185323240311623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9561732321987937     
 Born           1   3.2415322244003994E-002
 Born           2   7.0983745174649506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5669415331030931     
 Born           1   3.2415322243988298E-002
 Born           2   7.0983745176956254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9189635259744655     
 Born           1   3.2415322244012362E-002
 Born           2   7.0983745167970644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9627904572680235     
 Born           1   3.3676198305464568E-002
 Born           2   7.6185323248564502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1288883268635335     
 Born           1   3.2415322244005111E-002
 Born           2   7.0983745166398985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9189635259710478     
 Born           1   3.2415322243980270E-002
 Born           2   7.0983745179663372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1289855882095425     
 Born           1   3.3676198305467857E-002
 Born           2   7.6185323248200711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9561732321991134     
 Born           1   3.2415322244006790E-002
 Born           2   7.0983745171528860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9189635259746813     
 Born           1   3.2415322243992122E-002
 Born           2   7.0983745172857984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5669415331026846     
 Born           1   3.2415322244001281E-002
 Born           2   7.0983745184983958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9627904572679320     
 Born           1   3.3676198305464679E-002
 Born           2   7.6185323245756269E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.15219594991140     
 Born           1   2.5577409878194249E-002
 Born           2   4.3251891793620161E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.758974819599040     
 Born           1   3.3676198305474532E-002
 Born           2   7.6185323240311623E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9561732321987937     
 Born           1   3.2415322244003994E-002
 Born           2   7.0983745174649506E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5669415331030931     
 Born           1   3.2415322243988298E-002
 Born           2   7.0983745176956254E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9189635259744655     
 Born           1   3.2415322244012362E-002
 Born           2   7.0983745167970644E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9627904572680235     
 Born           1   3.3676198305464568E-002
 Born           2   7.6185323248564502E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1288883268635335     
 Born           1   3.2415322244005111E-002
 Born           2   7.0983745166398985E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9189635259710478     
 Born           1   3.2415322243980270E-002
 Born           2   7.0983745179663372E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1289855882095425     
 Born           1   3.3676198305467857E-002
 Born           2   7.6185323248200711E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9561732321991134     
 Born           1   3.2415322244006790E-002
 Born           2   7.0983745171528860E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9189635259746813     
 Born           1   3.2415322243992122E-002
 Born           2   7.0983745172857984E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5669415331026846     
 Born           1   3.2415322244001281E-002
 Born           2   7.0983745184983958E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9627904572679320     
 Born           1   3.3676198305464679E-002
 Born           2   7.6185323245756269E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.553884925712715     
 Born           1   2.4983130145146401E-002
 Born           2   4.2698064543942704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.661432120493373     
 Born           1   3.3058298016167206E-002
 Born           2   7.5617557633977071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8658379455126166     
 Born           1   3.1809373419634253E-002
 Born           2   7.0432400198400006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4885985037473208     
 Born           1   3.1809373419620347E-002
 Born           2   7.0432400182598165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7381997880558755     
 Born           1   3.1809373419630471E-002
 Born           2   7.0432400185986067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8723620252302822     
 Born           1   3.3058298016157624E-002
 Born           2   7.5617557637156575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9722805753406085     
 Born           1   3.1809373419618162E-002
 Born           2   7.0432400184930704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7381997880525271     
 Born           1   3.1809373419616552E-002
 Born           2   7.0432400188113597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9723767564300489     
 Born           1   3.3058298016148034E-002
 Born           2   7.5617557638048332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8658379455129208     
 Born           1   3.1809373419624927E-002
 Born           2   7.0432400191034072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7381997880560771     
 Born           1   3.1809373419617745E-002
 Born           2   7.0432400189848090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4885985037469105     
 Born           1   3.1809373419626440E-002
 Born           2   7.0432400200456059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8723620252302018     
 Born           1   3.3058298016158047E-002
 Born           2   7.5617557635535408E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   706.44604220275744     
 Born           1   2.4983130145146401E-002
 Born           2   4.2698064543942704E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.661432120493373     
 Born           1   3.3058298016167206E-002
 Born           2   7.5617557633977071E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8658379455126166     
 Born           1   3.1809373419634253E-002
 Born           2   7.0432400198400006E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4885985037473208     
 Born           1   3.1809373419620347E-002
 Born           2   7.0432400182598165E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7381997880558755     
 Born           1   3.1809373419630471E-002
 Born           2   7.0432400185986067E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8723620252302822     
 Born           1   3.3058298016157624E-002
 Born           2   7.5617557637156575E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9722805753406085     
 Born           1   3.1809373419618162E-002
 Born           2   7.0432400184930704E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7381997880525271     
 Born           1   3.1809373419616552E-002
 Born           2   7.0432400188113597E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9723767564300489     
 Born           1   3.3058298016148034E-002
 Born           2   7.5617557638048332E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8658379455129208     
 Born           1   3.1809373419624927E-002
 Born           2   7.0432400191034072E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7381997880560771     
 Born           1   3.1809373419617745E-002
 Born           2   7.0432400189848090E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4885985037469105     
 Born           1   3.1809373419626440E-002
 Born           2   7.0432400200456059E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8723620252302018     
 Born           1   3.3058298016158047E-002
 Born           2   7.5617557635535408E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   55.060758953388927     
 Born           1   2.4268930618088717E-002
 Born           2   4.1870623949052423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.408079513903290     
 Born           1   3.2258659139051883E-002
 Born           2   7.4513028113607819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7654582040509577     
 Born           1   3.1030219850488268E-002
 Born           2   6.9384270861917068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4015165318637162     
 Born           1   3.1030219850472496E-002
 Born           2   6.9384270869147341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5373057282496951     
 Born           1   3.1030219850487283E-002
 Born           2   6.9384270864861179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7718477240708230     
 Born           1   3.2258659139060633E-002
 Born           2   7.4513028123915275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7982248745464462     
 Born           1   3.1030219850477696E-002
 Born           2   6.9384270863370075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5373057282464551     
 Born           1   3.1030219850474917E-002
 Born           2   6.9384270859375996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7983193164742186     
 Born           1   3.2258659139062319E-002
 Born           2   7.4513028116538404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7654582040512468     
 Born           1   3.1030219850487213E-002
 Born           2   6.9384270867934214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5373057282499003     
 Born           1   3.1030219850481048E-002
 Born           2   6.9384270861768302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4015165318633080     
 Born           1   3.1030219850489441E-002
 Born           2   6.9384270857223964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7718477240707471     
 Born           1   3.2258659139069668E-002
 Born           2   7.4513028106950005E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   667.94174796857044     
 Born           1   2.4268930618088717E-002
 Born           2   4.1870623949052423E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.408079513903290     
 Born           1   3.2258659139051883E-002
 Born           2   7.4513028113607819E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7654582040509577     
 Born           1   3.1030219850488268E-002
 Born           2   6.9384270861917068E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4015165318637162     
 Born           1   3.1030219850472496E-002
 Born           2   6.9384270869147341E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5373057282496951     
 Born           1   3.1030219850487283E-002
 Born           2   6.9384270864861179E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7718477240708230     
 Born           1   3.2258659139060633E-002
 Born           2   7.4513028123915275E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7982248745464462     
 Born           1   3.1030219850477696E-002
 Born           2   6.9384270863370075E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5373057282464551     
 Born           1   3.1030219850474917E-002
 Born           2   6.9384270859375996E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7983193164742186     
 Born           1   3.2258659139062319E-002
 Born           2   7.4513028116538404E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7654582040512468     
 Born           1   3.1030219850487213E-002
 Born           2   6.9384270867934214E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5373057282499003     
 Born           1   3.1030219850481048E-002
 Born           2   6.9384270861768302E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4015165318633080     
 Born           1   3.1030219850489441E-002
 Born           2   6.9384270857223964E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7718477240707471     
 Born           1   3.2258659139069668E-002
 Born           2   7.4513028106950005E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.977075994315115     
 Born           1   2.3547319006740688E-002
 Born           2   4.0952086777307186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.094102716337755     
 Born           1   3.1419030979783193E-002
 Born           2   7.3175970518993760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6679914715081536     
 Born           1   3.0214506710237975E-002
 Born           2   6.8123277903179715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3169459930466929     
 Born           1   3.0214506710228340E-002
 Born           2   6.8123277898034050E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3422241541566473     
 Born           1   3.0214506710247793E-002
 Born           2   6.8123277900541417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6742328970547127     
 Born           1   3.1419030979779446E-002
 Born           2   7.3175970522667416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6292007752607383     
 Born           1   3.0214506710227889E-002
 Born           2   6.8123277897008842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3422241541535067     
 Born           1   3.0214506710224593E-002
 Born           2   6.8123277898372308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6292932261052000     
 Born           1   3.1419030979788126E-002
 Born           2   7.3175970513285855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6679914715084281     
 Born           1   3.0214506710247824E-002
 Born           2   6.8123277903448705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3422241541568436     
 Born           1   3.0214506710230262E-002
 Born           2   6.8123277896815732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3169459930462768     
 Born           1   3.0214506710239491E-002
 Born           2   6.8123277902102939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6742328970546527     
 Born           1   3.1419030979776809E-002
 Born           2   7.3175970523148111E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   634.42722498447370     
 Born           1   2.3547319006740688E-002
 Born           2   4.0952086777307186E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.094102716337755     
 Born           1   3.1419030979783193E-002
 Born           2   7.3175970518993760E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6679914715081536     
 Born           1   3.0214506710237975E-002
 Born           2   6.8123277903179715E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3169459930466929     
 Born           1   3.0214506710228340E-002
 Born           2   6.8123277898034050E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3422241541566473     
 Born           1   3.0214506710247793E-002
 Born           2   6.8123277900541417E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6742328970547127     
 Born           1   3.1419030979779446E-002
 Born           2   7.3175970522667416E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6292007752607383     
 Born           1   3.0214506710227889E-002
 Born           2   6.8123277897008842E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3422241541535067     
 Born           1   3.0214506710224593E-002
 Born           2   6.8123277898372308E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6292932261052000     
 Born           1   3.1419030979788126E-002
 Born           2   7.3175970513285855E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6679914715084281     
 Born           1   3.0214506710247824E-002
 Born           2   6.8123277903448705E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3422241541568436     
 Born           1   3.0214506710230262E-002
 Born           2   6.8123277896815732E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3169459930462768     
 Born           1   3.0214506710239491E-002
 Born           2   6.8123277902102939E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6742328970546527     
 Born           1   3.1419030979776809E-002
 Born           2   7.3175970523148111E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   38.132275448863425     
 Born           1   2.2913864039376744E-002
 Born           2   4.0104390346016247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7878304345776144     
 Born           1   3.0664828565317569E-002
 Born           2   7.1888518576769010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5843181790037701     
 Born           1   2.9482958583032473E-002
 Born           2   6.6912357911286721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2443354993499218     
 Born           1   2.9482958583019796E-002
 Born           2   6.6912357930171842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1747411515751516     
 Born           1   2.9482958583023161E-002
 Born           2   6.6912357928936990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5904231984354200     
 Born           1   3.0664828565326308E-002
 Born           2   7.1888518569702208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4840865042176024     
 Born           1   2.9482958583016809E-002
 Born           2   6.6912357928095825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1747411515720945     
 Born           1   2.9482958583019372E-002
 Born           2   6.6912357921430313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4841770850930471     
 Born           1   3.0664828565315938E-002
 Born           2   7.1888518583422380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5843181790040277     
 Born           1   2.9482958583029968E-002
 Born           2   6.6912357932217325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1747411515753434     
 Born           1   2.9482958583016351E-002
 Born           2   6.6912357922249238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2443354993495079     
 Born           1   2.9482958583033066E-002
 Born           2   6.6912357914531508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5904231984353543     
 Born           1   3.0664828565320747E-002
 Born           2   7.1888518579637132E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   607.77146323521970     
 Born           1   2.2913864039376744E-002
 Born           2   4.0104390346016247E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7878304345776144     
 Born           1   3.0664828565317569E-002
 Born           2   7.1888518576769010E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5843181790037701     
 Born           1   2.9482958583032473E-002
 Born           2   6.6912357911286721E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2443354993499218     
 Born           1   2.9482958583019796E-002
 Born           2   6.6912357930171842E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1747411515751516     
 Born           1   2.9482958583023161E-002
 Born           2   6.6912357928936990E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5904231984354200     
 Born           1   3.0664828565326308E-002
 Born           2   7.1888518569702208E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4840865042176024     
 Born           1   2.9482958583016809E-002
 Born           2   6.6912357928095825E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1747411515720945     
 Born           1   2.9482958583019372E-002
 Born           2   6.6912357921430313E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4841770850930471     
 Born           1   3.0664828565315938E-002
 Born           2   7.1888518583422380E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5843181790040277     
 Born           1   2.9482958583029968E-002
 Born           2   6.6912357932217325E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1747411515753434     
 Born           1   2.9482958583016351E-002
 Born           2   6.6912357922249238E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2443354993495079     
 Born           1   2.9482958583033066E-002
 Born           2   6.6912357914531508E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5904231984353543     
 Born           1   3.0664828565320747E-002
 Born           2   7.1888518579637132E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   29.105012974767234     
 Born           1   2.2437240429287447E-002
 Born           2   3.9448151657966376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5452137848645116     
 Born           1   3.0089269191413241E-002
 Born           2   7.0868134703523306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5221688628673120     
 Born           1   2.8925201513375905E-002
 Born           2   6.5953973127027266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1903993485510314     
 Born           1   2.8925201513362503E-002
 Born           2   6.5953973129054752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0503369021526270     
 Born           1   2.8925201513371378E-002
 Born           2   6.5953973130583097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5281682732506785     
 Born           1   3.0089269191415417E-002
 Born           2   7.0868134708510961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3762963740398284     
 Born           1   2.8925201513361493E-002
 Born           2   6.5953973130716752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0503369021496338     
 Born           1   2.8925201513366153E-002
 Born           2   6.5953973124743557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3763854916129556     
 Born           1   3.0089269191412641E-002
 Born           2   7.0868134712000330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5221688628675634     
 Born           1   2.8925201513379475E-002
 Born           2   6.5953973127302491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0503369021528162     
 Born           1   2.8925201513368776E-002
 Born           2   6.5953973126330355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1903993485506303     
 Born           1   2.8925201513374927E-002
 Born           2   6.5953973121060373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5281682732506279     
 Born           1   3.0089269191426873E-002
 Born           2   7.0868134702795142E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   588.97765361137931     
 Born           1   2.2437240429287447E-002
 Born           2   3.9448151657966376E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5452137848645116     
 Born           1   3.0089269191413241E-002
 Born           2   7.0868134703523306E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5221688628673120     
 Born           1   2.8925201513375905E-002
 Born           2   6.5953973127027266E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1903993485510314     
 Born           1   2.8925201513362503E-002
 Born           2   6.5953973129054752E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0503369021526270     
 Born           1   2.8925201513371378E-002
 Born           2   6.5953973130583097E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5281682732506785     
 Born           1   3.0089269191415417E-002
 Born           2   7.0868134708510961E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3762963740398284     
 Born           1   2.8925201513361493E-002
 Born           2   6.5953973130716752E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0503369021496338     
 Born           1   2.8925201513366153E-002
 Born           2   6.5953973124743557E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3763854916129556     
 Born           1   3.0089269191412641E-002
 Born           2   7.0868134712000330E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5221688628675634     
 Born           1   2.8925201513379475E-002
 Born           2   6.5953973127302491E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0503369021528162     
 Born           1   2.8925201513368776E-002
 Born           2   6.5953973126330355E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1903993485506303     
 Born           1   2.8925201513374927E-002
 Born           2   6.5953973121060373E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5281682732506279     
 Born           1   3.0089269191426873E-002
 Born           2   7.0868134702795142E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   20.200419609139320     
 Born           1   2.2159913163618952E-002
 Born           2   3.9060356888352355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4005570042992534     
 Born           1   2.9751661523159358E-002
 Born           2   7.0257462300633459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4862619320289707     
 Born           1   2.8598201012712491E-002
 Born           2   6.5380819451472038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1592363140739188     
 Born           1   2.8598201012706603E-002
 Born           2   6.5380819447427842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9784605943259512     
 Born           1   2.8598201012724467E-002
 Born           2   6.5380819444577163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4921989008254024     
 Born           1   2.9751661523156572E-002
 Born           2   7.0257462303140609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3140187439579405     
 Born           1   2.8598201012711329E-002
 Born           2   6.5380819443138779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9784605943229892     
 Born           1   2.8598201012704189E-002
 Born           2   6.5380819446493572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3141069914072272     
 Born           1   2.9751661523157485E-002
 Born           2   7.0257462298888463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4862619320292225     
 Born           1   2.8598201012722708E-002
 Born           2   6.5380819441983724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9784605943261351     
 Born           1   2.8598201012694779E-002
 Born           2   6.5380819449130446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1592363140735209     
 Born           1   2.8598201012713136E-002
 Born           2   6.5380819447636998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4921989008253402     
 Born           1   2.9751661523155164E-002
 Born           2   7.0257462299506173E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   578.46009803167181     
 Born           1   2.2159913163618952E-002
 Born           2   3.9060356888352355E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4005570042992534     
 Born           1   2.9751661523159358E-002
 Born           2   7.0257462300633459E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4862619320289707     
 Born           1   2.8598201012712491E-002
 Born           2   6.5380819451472038E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1592363140739188     
 Born           1   2.8598201012706603E-002
 Born           2   6.5380819447427842E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9784605943259512     
 Born           1   2.8598201012724467E-002
 Born           2   6.5380819444577163E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4921989008254024     
 Born           1   2.9751661523156572E-002
 Born           2   7.0257462303140609E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3140187439579405     
 Born           1   2.8598201012711329E-002
 Born           2   6.5380819443138779E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9784605943229892     
 Born           1   2.8598201012704189E-002
 Born           2   6.5380819446493572E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3141069914072272     
 Born           1   2.9751661523157485E-002
 Born           2   7.0257462298888463E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4862619320292225     
 Born           1   2.8598201012722708E-002
 Born           2   6.5380819441983724E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9784605943261351     
 Born           1   2.8598201012694779E-002
 Born           2   6.5380819449130446E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1592363140735209     
 Born           1   2.8598201012713136E-002
 Born           2   6.5380819447636998E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4921989008253402     
 Born           1   2.9751661523155164E-002
 Born           2   7.0257462299506173E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.826363590328810     
 Born           1   2.1057810043005144E-002
 Born           2   3.7484269186235093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8089798572464044     
 Born           1   2.8393433585563756E-002
 Born           2   6.7729533237818757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3450326987721004     
 Born           1   2.7283613045563149E-002
 Born           2   6.3010575155772518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0366580623504484     
 Born           1   2.7283613045548983E-002
 Born           2   6.3010575164808950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6957479221969765     
 Born           1   2.7283613045563867E-002
 Born           2   6.3010575161802390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3507154793583069     
 Born           1   2.8393433585562990E-002
 Born           2   6.7729533231628925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0690585630273102     
 Born           1   2.7283613045552137E-002
 Born           2   6.3010575163937414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6957479221941760     
 Born           1   2.7283613045549916E-002
 Born           2   6.3010575162590998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0691432392750269     
 Born           1   2.8393433585566334E-002
 Born           2   6.7729533240021422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3450326987723300     
 Born           1   2.7283613045561393E-002
 Born           2   6.3010575162585807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6957479221971612     
 Born           1   2.7283613045552331E-002
 Born           2   6.3010575157496006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0366580623500585     
 Born           1   2.7283613045561293E-002
 Born           2   6.3010575163385691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3507154793582603     
 Born           1   2.8393433585567916E-002
 Born           2   6.7729533238500462E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   539.19965813203271     
 Born           1   2.1057810043005144E-002
 Born           2   3.7484269186235093E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8089798572464044     
 Born           1   2.8393433585563756E-002
 Born           2   6.7729533237818757E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3450326987721004     
 Born           1   2.7283613045563149E-002
 Born           2   6.3010575155772518E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0366580623504484     
 Born           1   2.7283613045548983E-002
 Born           2   6.3010575164808950E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6957479221969765     
 Born           1   2.7283613045563867E-002
 Born           2   6.3010575161802390E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3507154793583069     
 Born           1   2.8393433585562990E-002
 Born           2   6.7729533231628925E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0690585630273102     
 Born           1   2.7283613045552137E-002
 Born           2   6.3010575163937414E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6957479221941760     
 Born           1   2.7283613045549916E-002
 Born           2   6.3010575162590998E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0691432392750269     
 Born           1   2.8393433585566334E-002
 Born           2   6.7729533240021422E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3450326987723300     
 Born           1   2.7283613045561393E-002
 Born           2   6.3010575162585807E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6957479221971612     
 Born           1   2.7283613045552331E-002
 Born           2   6.3010575157496006E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0366580623500585     
 Born           1   2.7283613045561293E-002
 Born           2   6.3010575163385691E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3507154793582603     
 Born           1   2.8393433585567916E-002
 Born           2   6.7729533238500462E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.81533693718799     
 Born           1   1.7218792716596994E-002
 Born           2   3.1704321740218913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.7053372291850986     
 Born           1   2.3516675952084131E-002
 Born           2   5.8064692291165825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8651880134140748     
 Born           1   2.2571572075431305E-002
 Born           2   5.3967584194724571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6201137915016346     
 Born           1   2.2571572075417011E-002
 Born           2   5.3967584190814755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7351184053929485     
 Born           1   2.2571572075433075E-002
 Born           2   5.3967584193637706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8699307075801130     
 Born           1   2.3516675952079756E-002
 Born           2   5.8064692294101906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2366886088817743     
 Born           1   2.2571572075417833E-002
 Born           2   5.3967584191703632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7351184053906632     
 Born           1   2.2571572075418884E-002
 Born           2   5.3967584191501516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2367598274251006     
 Born           1   2.3516675952084783E-002
 Born           2   5.8064692290854056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8651880134142591     
 Born           1   2.2571572075430240E-002
 Born           2   5.3967584193108039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7351184053930853     
 Born           1   2.2571572075422860E-002
 Born           2   5.3967584191059819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6201137915012849     
 Born           1   2.2571572075431961E-002
 Born           2   5.3967584187724908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8699307075800715     
 Born           1   2.3516675952078306E-002
 Born           2   5.8064692293848243E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.87430221157229     
 Born           1   1.7218792716596994E-002
 Born           2   3.1704321740218913E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7053372291850986     
 Born           1   2.3516675952084131E-002
 Born           2   5.8064692291165825E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8651880134140748     
 Born           1   2.2571572075431305E-002
 Born           2   5.3967584194724571E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6201137915016346     
 Born           1   2.2571572075417011E-002
 Born           2   5.3967584190814755E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7351184053929485     
 Born           1   2.2571572075433075E-002
 Born           2   5.3967584193637706E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8699307075801130     
 Born           1   2.3516675952079756E-002
 Born           2   5.8064692294101906E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2366886088817743     
 Born           1   2.2571572075417833E-002
 Born           2   5.3967584191703632E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7351184053906632     
 Born           1   2.2571572075418884E-002
 Born           2   5.3967584191501516E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2367598274251006     
 Born           1   2.3516675952084783E-002
 Born           2   5.8064692290854056E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8651880134142591     
 Born           1   2.2571572075430240E-002
 Born           2   5.3967584193108039E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7351184053930853     
 Born           1   2.2571572075422860E-002
 Born           2   5.3967584191059819E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6201137915012849     
 Born           1   2.2571572075431961E-002
 Born           2   5.3967584187724908E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8699307075800715     
 Born           1   2.3516675952078306E-002
 Born           2   5.8064692293848243E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.957573803417347     
 Born           1   1.3644724873123707E-002
 Born           2   2.6062478598377765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8805910045290286     
 Born           1   1.8845450332859302E-002
 Born           2   4.8290591082556517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4311673259158626     
 Born           1   1.8065292312088393E-002
 Born           2   4.4837865717253965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2432741664111178     
 Born           1   1.8065292312074686E-002
 Born           2   4.4837865722478871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8661439844165675     
 Born           1   1.8065292312082797E-002
 Born           2   4.4837865726138114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4349770442047147     
 Born           1   1.8845450332859559E-002
 Born           2   4.8290591082297515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4837152449133053     
 Born           1   1.8065292312075622E-002
 Born           2   4.4837865726816465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8661439844147769     
 Born           1   1.8065292312076018E-002
 Born           2   4.4837865722572031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4837728577142362     
 Born           1   1.8845450332859691E-002
 Born           2   4.8290591083581196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4311673259159969     
 Born           1   1.8065292312086891E-002
 Born           2   4.4837865723607586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8661439844166812     
 Born           1   1.8065292312076885E-002
 Born           2   4.4837865724782339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2432741664108287     
 Born           1   1.8065292312087537E-002
 Born           2   4.4837865725326162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4349770442046954     
 Born           1   1.8845450332858296E-002
 Born           2   4.8290591081111635E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.86886580368525     
 Born           1   1.3644724873123707E-002
 Born           2   2.6062478598377765E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8805910045290286     
 Born           1   1.8845450332859302E-002
 Born           2   4.8290591082556517E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4311673259158626     
 Born           1   1.8065292312088393E-002
 Born           2   4.4837865717253965E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2432741664111178     
 Born           1   1.8065292312074686E-002
 Born           2   4.4837865722478871E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8661439844165675     
 Born           1   1.8065292312082797E-002
 Born           2   4.4837865726138114E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4349770442047147     
 Born           1   1.8845450332859559E-002
 Born           2   4.8290591082297515E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4837152449133053     
 Born           1   1.8065292312075622E-002
 Born           2   4.4837865726816465E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8661439844147769     
 Born           1   1.8065292312076018E-002
 Born           2   4.4837865722572031E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4837728577142362     
 Born           1   1.8845450332859691E-002
 Born           2   4.8290591083581196E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4311673259159969     
 Born           1   1.8065292312086891E-002
 Born           2   4.4837865723607586E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8661439844166812     
 Born           1   1.8065292312076885E-002
 Born           2   4.4837865724782339E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2432741664108287     
 Born           1   1.8065292312087537E-002
 Born           2   4.4837865725326162E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4349770442046954     
 Born           1   1.8845450332858296E-002
 Born           2   4.8290591081111635E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.816819297075462     
 Born           1   1.3307422885626316E-002
 Born           2   2.5809502211694157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0379582617667902     
 Born           1   1.8484136881202057E-002
 Born           2   4.8038710589031521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3688885441940783     
 Born           1   1.7708781994211633E-002
 Born           2   4.4589358758707471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1892926769093646     
 Born           1   1.7708781994201700E-002
 Born           2   4.4589358762875476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7415550544159220     
 Born           1   1.7708781994212695E-002
 Born           2   4.4589358759873564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3726668973463896     
 Born           1   1.8484136881201152E-002
 Born           2   4.8038710586323794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3757836328213435     
 Born           1   1.7708781994207067E-002
 Born           2   4.4589358758606389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7415550544141896     
 Born           1   1.7708781994203227E-002
 Born           2   4.4589358760430363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3758410803308436     
 Born           1   1.8484136881198272E-002
 Born           2   4.8038710589406262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3688885441942042     
 Born           1   1.7708781994210662E-002
 Born           2   4.4589358765268209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7415550544160330     
 Born           1   1.7708781994204517E-002
 Born           2   4.4589358758411904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1892926769090733     
 Born           1   1.7708781994213069E-002
 Born           2   4.4589358759337731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3726668973463696     
 Born           1   1.8484136881203185E-002
 Born           2   4.8038710592216020E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.39952858218396     
 Born           1   1.3307422885626316E-002
 Born           2   2.5809502211694157E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0379582617667902     
 Born           1   1.8484136881202057E-002
 Born           2   4.8038710589031521E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3688885441940783     
 Born           1   1.7708781994211633E-002
 Born           2   4.4589358758707471E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1892926769093646     
 Born           1   1.7708781994201700E-002
 Born           2   4.4589358762875476E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7415550544159220     
 Born           1   1.7708781994212695E-002
 Born           2   4.4589358759873564E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3726668973463896     
 Born           1   1.8484136881201152E-002
 Born           2   4.8038710586323794E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3757836328213435     
 Born           1   1.7708781994207067E-002
 Born           2   4.4589358758606389E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7415550544141896     
 Born           1   1.7708781994203227E-002
 Born           2   4.4589358760430363E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3758410803308436     
 Born           1   1.8484136881198272E-002
 Born           2   4.8038710589406262E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3688885441942042     
 Born           1   1.7708781994210662E-002
 Born           2   4.4589358765268209E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7415550544160330     
 Born           1   1.7708781994204517E-002
 Born           2   4.4589358758411904E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1892926769090733     
 Born           1   1.7708781994213069E-002
 Born           2   4.4589358759337731E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3726668973463696     
 Born           1   1.8484136881203185E-002
 Born           2   4.8038710592216020E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.207544368313179     
 Born           1   1.4154902444272506E-002
 Born           2   2.7783734870264895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1923106868703170     
 Born           1   1.9789713009098112E-002
 Born           2   5.1930747197178546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4238381905092345     
 Born           1   1.8950124319998363E-002
 Born           2   4.8194120206582528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2372206243780137     
 Born           1   1.8950124319987889E-002
 Born           2   4.8194120208890022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8518145726746296     
 Born           1   1.8950124319995508E-002
 Born           2   4.8194120208397123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4279767221681237     
 Born           1   1.9789713009096613E-002
 Born           2   5.1930747199732615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4713851689474851     
 Born           1   1.8950124319983119E-002
 Born           2   4.8194120215213360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8518145726727684     
 Born           1   1.8950124319988510E-002
 Born           2   4.8194120207333772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4714485570847238     
 Born           1   1.9789713009099135E-002
 Born           2   5.1930747193846664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4238381905093598     
 Born           1   1.8950124319998120E-002
 Born           2   4.8194120206644707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8518145726747437     
 Born           1   1.8950124319986973E-002
 Born           2   4.8194120205931546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2372206243776798     
 Born           1   1.8950124319997510E-002
 Born           2   4.8194120206834029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4279767221681026     
 Born           1   1.9789713009097321E-002
 Born           2   5.1930747200077411E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.24952323832497     
 Born           1   1.4154902444272506E-002
 Born           2   2.7783734870264895E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1923106868703170     
 Born           1   1.9789713009098112E-002
 Born           2   5.1930747197178546E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4238381905092345     
 Born           1   1.8950124319998363E-002
 Born           2   4.8194120206582528E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2372206243780137     
 Born           1   1.8950124319987889E-002
 Born           2   4.8194120208890022E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8518145726746296     
 Born           1   1.8950124319995508E-002
 Born           2   4.8194120208397123E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4279767221681237     
 Born           1   1.9789713009096613E-002
 Born           2   5.1930747199732615E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4713851689474851     
 Born           1   1.8950124319983119E-002
 Born           2   4.8194120215213360E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8518145726727684     
 Born           1   1.8950124319988510E-002
 Born           2   4.8194120207333772E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4714485570847238     
 Born           1   1.9789713009099135E-002
 Born           2   5.1930747193846664E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4238381905093598     
 Born           1   1.8950124319998120E-002
 Born           2   4.8194120206644707E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8518145726747437     
 Born           1   1.8950124319986973E-002
 Born           2   4.8194120205931546E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2372206243776798     
 Born           1   1.8950124319997510E-002
 Born           2   4.8194120206834029E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4279767221681026     
 Born           1   1.9789713009097321E-002
 Born           2   5.1930747200077411E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.631025529600308     
 Born           1   1.5069229270465164E-002
 Born           2   2.9888182090645929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5499125422633577     
 Born           1   2.1203979984570479E-002
 Born           2   5.6106242933553842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4853721798700965     
 Born           1   2.0295512943539852E-002
 Born           2   5.2062087284095957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2908808172187751     
 Born           1   2.0295512943529614E-002
 Born           2   5.2062087286060464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9752740363806609     
 Born           1   2.0295512943546912E-002
 Born           2   5.2062087276248305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4899021321008508     
 Born           1   2.1203979984567255E-002
 Born           2   5.6106242933020428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5784289826734388     
 Born           1   2.0295512943529399E-002
 Born           2   5.2062087276487358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9752740363786598     
 Born           1   2.0295512943531376E-002
 Born           2   5.2062087278919251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5784988150973978     
 Born           1   2.1203979984567710E-002
 Born           2   5.6106242937283918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4853721798702342     
 Born           1   2.0295512943543297E-002
 Born           2   5.2062087278111005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9752740363807857     
 Born           1   2.0295512943531789E-002
 Born           2   5.2062087276465288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2908808172183948     
 Born           1   2.0295512943538051E-002
 Born           2   5.2062087284010176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4899021321008323     
 Born           1   2.1203979984566641E-002
 Born           2   5.6106242939684897E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.11221762576230     
 Born           1   1.5069229270465164E-002
 Born           2   2.9888182090645929E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5499125422633577     
 Born           1   2.1203979984570479E-002
 Born           2   5.6106242933553842E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4853721798700965     
 Born           1   2.0295512943539852E-002
 Born           2   5.2062087284095957E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2908808172187751     
 Born           1   2.0295512943529614E-002
 Born           2   5.2062087286060464E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9752740363806609     
 Born           1   2.0295512943546912E-002
 Born           2   5.2062087276248305E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4899021321008508     
 Born           1   2.1203979984567255E-002
 Born           2   5.6106242933020428E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5784289826734388     
 Born           1   2.0295512943529399E-002
 Born           2   5.2062087276487358E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9752740363786598     
 Born           1   2.0295512943531376E-002
 Born           2   5.2062087278919251E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5784988150973978     
 Born           1   2.1203979984567710E-002
 Born           2   5.6106242937283918E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4853721798702342     
 Born           1   2.0295512943543297E-002
 Born           2   5.2062087278111005E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9752740363807857     
 Born           1   2.0295512943531789E-002
 Born           2   5.2062087276465288E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2908808172183948     
 Born           1   2.0295512943538051E-002
 Born           2   5.2062087284010176E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4899021321008323     
 Born           1   2.1203979984566641E-002
 Born           2   5.6106242939684897E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.806132875787441     
 Born           1   1.6005582787814044E-002
 Born           2   3.2021198058182556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0687814932397313     
 Born           1   2.2660817315230671E-002
 Born           2   6.0372254601723260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5507035772569293     
 Born           1   2.1682028126718135E-002
 Born           2   5.6014488175862259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3478416869821226     
 Born           1   2.1682028126696416E-002
 Born           2   5.6014488182741406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1063404599080267     
 Born           1   2.1682028126713510E-002
 Born           2   5.6014488178841104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5556370804538886     
 Born           1   2.2660817315224676E-002
 Born           2   6.0372254601855139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6920654395287658     
 Born           1   2.1682028126696985E-002
 Born           2   5.6014488178466668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1063404599059146     
 Born           1   2.1682028126694002E-002
 Born           2   5.6014488185677656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6921419037466845     
 Born           1   2.2660817315228239E-002
 Born           2   6.0372254594309756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5507035772570683     
 Born           1   2.1682028126714235E-002
 Born           2   5.6014488181370019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1063404599081608     
 Born           1   2.1682028126698207E-002
 Born           2   5.6014488182335325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3478416869816980     
 Born           1   2.1682028126720553E-002
 Born           2   5.6014488183398460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5556370804538715     
 Born           1   2.2660817315228045E-002
 Born           2   6.0372254594115413E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.81141602000116     
 Born           1   1.6005582787814044E-002
 Born           2   3.2021198058182556E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0687814932397313     
 Born           1   2.2660817315230671E-002
 Born           2   6.0372254601723260E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5507035772569293     
 Born           1   2.1682028126718135E-002
 Born           2   5.6014488175862259E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3478416869821226     
 Born           1   2.1682028126696416E-002
 Born           2   5.6014488182741406E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1063404599080267     
 Born           1   2.1682028126713510E-002
 Born           2   5.6014488178841104E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5556370804538886     
 Born           1   2.2660817315224676E-002
 Born           2   6.0372254601855139E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6920654395287658     
 Born           1   2.1682028126696985E-002
 Born           2   5.6014488178466668E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1063404599059146     
 Born           1   2.1682028126694002E-002
 Born           2   5.6014488185677656E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6921419037466845     
 Born           1   2.2660817315228239E-002
 Born           2   6.0372254594309756E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5507035772570683     
 Born           1   2.1682028126714235E-002
 Born           2   5.6014488181370019E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1063404599081608     
 Born           1   2.1682028126698207E-002
 Born           2   5.6014488182335325E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3478416869816980     
 Born           1   2.1682028126720553E-002
 Born           2   5.6014488183398460E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5556370804538715     
 Born           1   2.2660817315228045E-002
 Born           2   6.0372254594115413E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.383153230795521     
 Born           1   1.6884144703937388E-002
 Born           2   3.4005657175007762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.628213809279870     
 Born           1   2.4037855055921587E-002
 Born           2   6.4377635442560357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6141151472290991     
 Born           1   2.2993092808439544E-002
 Born           2   5.9725871616384986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4031190433173333     
 Born           1   2.2993092808431388E-002
 Born           2   5.9725871619461741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2335446358575708     
 Born           1   2.2993092808445189E-002
 Born           2   5.9725871613458710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6194296049238783     
 Born           1   2.4037855055922593E-002
 Born           2   6.4377635444188585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8023507324658148     
 Born           1   2.2993092808437338E-002
 Born           2   5.9725871618516256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2335446358553179     
 Born           1   2.2993092808431443E-002
 Born           2   5.9725871619503076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8024334458387425     
 Born           1   2.4037855055915151E-002
 Born           2   6.4377635445133155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6141151472292143     
 Born           1   2.2993092808447965E-002
 Born           2   5.9725871615460927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2335446358577098     
 Born           1   2.2993092808429406E-002
 Born           2   5.9725871615878202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4031190433168546     
 Born           1   2.2993092808440148E-002
 Born           2   5.9725871615164113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6194296049238659     
 Born           1   2.4037855055920567E-002
 Born           2   6.4377635445383579E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.53693387858982     
 Born           1   1.6884144703937388E-002
 Born           2   3.4005657175007762E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.628213809279870     
 Born           1   2.4037855055921587E-002
 Born           2   6.4377635442560357E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6141151472290991     
 Born           1   2.2993092808439544E-002
 Born           2   5.9725871616384986E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4031190433173333     
 Born           1   2.2993092808431388E-002
 Born           2   5.9725871619461741E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2335446358575708     
 Born           1   2.2993092808445189E-002
 Born           2   5.9725871613458710E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6194296049238783     
 Born           1   2.4037855055922593E-002
 Born           2   6.4377635444188585E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8023507324658148     
 Born           1   2.2993092808437338E-002
 Born           2   5.9725871618516256E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2335446358553179     
 Born           1   2.2993092808431443E-002
 Born           2   5.9725871619503076E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8024334458387425     
 Born           1   2.4037855055915151E-002
 Born           2   6.4377635445133155E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6141151472292143     
 Born           1   2.2993092808447965E-002
 Born           2   5.9725871615460927E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2335446358577098     
 Born           1   2.2993092808429406E-002
 Born           2   5.9725871615878202E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4031190433168546     
 Born           1   2.2993092808440148E-002
 Born           2   5.9725871615164113E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6194296049238659     
 Born           1   2.4037855055920567E-002
 Born           2   6.4377635445383579E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.626311376948351     
 Born           1   1.7590383581924329E-002
 Born           2   3.5590226605510272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.007515907054460     
 Born           1   2.5154052071437168E-002
 Born           2   6.7607179200643519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6666951935160625     
 Born           1   2.4056138153362158E-002
 Born           2   6.2718654159949467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4489470216031777     
 Born           1   2.4056138153352721E-002
 Born           2   6.2718654157000139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3390125857657105     
 Born           1   2.4056138153364746E-002
 Born           2   6.2718654152350877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6723174386523294     
 Born           1   2.5154052071431857E-002
 Born           2   6.7607179201855386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8937889395892888     
 Born           1   2.4056138153351406E-002
 Born           2   6.2718654153119874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3390125857633626     
 Born           1   2.4056138153353820E-002
 Born           2   6.2718654155034196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8938766931266220     
 Born           1   2.5154052071432627E-002
 Born           2   6.7607179207428185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6666951935161842     
 Born           1   2.4056138153363549E-002
 Born           2   6.2718654155954047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3390125857658610     
 Born           1   2.4056138153352554E-002
 Born           2   6.2718654154649020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4489470216026603     
 Born           1   2.4056138153364912E-002
 Born           2   6.2718654159198061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6723174386523225     
 Born           1   2.5154052071425848E-002
 Born           2   6.7607179210005713E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.61416236919189     
 Born           1   1.7590383581924329E-002
 Born           2   3.5590226605510272E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.007515907054460     
 Born           1   2.5154052071437168E-002
 Born           2   6.7607179200643519E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6666951935160625     
 Born           1   2.4056138153362158E-002
 Born           2   6.2718654159949467E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4489470216031777     
 Born           1   2.4056138153352721E-002
 Born           2   6.2718654157000139E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3390125857657105     
 Born           1   2.4056138153364746E-002
 Born           2   6.2718654152350877E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6723174386523294     
 Born           1   2.5154052071431857E-002
 Born           2   6.7607179201855386E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8937889395892888     
 Born           1   2.4056138153351406E-002
 Born           2   6.2718654153119874E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3390125857633626     
 Born           1   2.4056138153353820E-002
 Born           2   6.2718654155034196E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8938766931266220     
 Born           1   2.5154052071432627E-002
 Born           2   6.7607179207428185E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6666951935161842     
 Born           1   2.4056138153363549E-002
 Born           2   6.2718654155954047E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3390125857658610     
 Born           1   2.4056138153352554E-002
 Born           2   6.2718654154649020E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4489470216026603     
 Born           1   2.4056138153364912E-002
 Born           2   6.2718654159198061E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6723174386523225     
 Born           1   2.5154052071425848E-002
 Born           2   6.7607179210005713E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.442128088408950     
 Born           1   1.7997777997302476E-002
 Born           2   3.6499102640260316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.919901049860549     
 Born           1   2.5804282272177403E-002
 Born           2   6.9479959935614264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6980191423330855     
 Born           1   2.4675571344094906E-002
 Born           2   6.4454275244597828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4762437816503602     
 Born           1   2.4675571344070356E-002
 Born           2   6.4454275251274074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4018386360781112     
 Born           1   2.4675571344084726E-002
 Born           2   6.4454275246355686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7038194991922326     
 Born           1   2.5804282272173466E-002
 Born           2   6.9479959938934972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9482564014744099     
 Born           1   2.4675571344061512E-002
 Born           2   6.4454275254550872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4018386360756709     
 Born           1   2.4675571344068031E-002
 Born           2   6.4454275254647000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9483470659426088     
 Born           1   2.5804282272177442E-002
 Born           2   6.9479959937377542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6980191423332334     
 Born           1   2.4675571344082228E-002
 Born           2   6.4454275246668045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4018386360782489     
 Born           1   2.4675571344067278E-002
 Born           2   6.4454275253032813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4762437816498422     
 Born           1   2.4675571344089292E-002
 Born           2   6.4454275254535503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7038194991922397     
 Born           1   2.5804282272176599E-002
 Born           2   6.9479959931336260E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.15942188904046     
 Born           1   1.7997777997302476E-002
 Born           2   3.6499102640260316E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.919901049860549     
 Born           1   2.5804282272177403E-002
 Born           2   6.9479959935614264E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6980191423330855     
 Born           1   2.4675571344094906E-002
 Born           2   6.4454275244597828E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4762437816503602     
 Born           1   2.4675571344070356E-002
 Born           2   6.4454275251274074E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4018386360781112     
 Born           1   2.4675571344084726E-002
 Born           2   6.4454275246355686E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7038194991922326     
 Born           1   2.5804282272173466E-002
 Born           2   6.9479959938934972E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9482564014744099     
 Born           1   2.4675571344061512E-002
 Born           2   6.4454275254550872E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4018386360756709     
 Born           1   2.4675571344068031E-002
 Born           2   6.4454275254647000E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9483470659426088     
 Born           1   2.5804282272177442E-002
 Born           2   6.9479959937377542E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6980191423332334     
 Born           1   2.4675571344082228E-002
 Born           2   6.4454275246668045E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4018386360782489     
 Born           1   2.4675571344067278E-002
 Born           2   6.4454275253032813E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4762437816498422     
 Born           1   2.4675571344089292E-002
 Born           2   6.4454275254535503E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7038194991922397     
 Born           1   2.5804282272176599E-002
 Born           2   6.9479959931336260E-005
 end RHOVAL
10.11.2023 12:14:54:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:54:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71381406
          p =  0.74819490
          d =  9.54901754
          ns   9.54901754
          -------------------
          TOT 11.00729204
   ==========================
      2   s =  0.71034386
          p =  0.70467544
          d =  9.54114202
          ns   9.54114202
          -------------------
          TOT 10.95226264
   ==========================
      3   s =  0.71033843
          p =  0.70467316
          d =  9.54114160
          ns   9.54114160
          -------------------
          TOT 10.95225480
   ==========================
      4   s =  0.71033843
          p =  0.70467316
          d =  9.54114160
          ns   9.54114160
          -------------------
          TOT 10.95225480
   ==========================
      5   s =  0.71033843
          p =  0.70467316
          d =  9.54114160
          ns   9.54114160
          -------------------
          TOT 10.95225480
   ==========================
      6   s =  0.71034386
          p =  0.70467544
          d =  9.54114202
          ns   9.54114202
          -------------------
          TOT 10.95226264
   ==========================
      7   s =  0.71033843
          p =  0.70467316
          d =  9.54114160
          ns   9.54114160
          -------------------
          TOT 10.95225480
   ==========================
      8   s =  0.71033843
          p =  0.70467316
          d =  9.54114160
          ns   9.54114160
          -------------------
          TOT 10.95225480
   ==========================
      9   s =  0.71034386
          p =  0.70467544
          d =  9.54114202
          ns   9.54114202
          -------------------
          TOT 10.95226264
   ==========================
     10   s =  0.71033843
          p =  0.70467316
          d =  9.54114160
          ns   9.54114160
          -------------------
          TOT 10.95225480
   ==========================
     11   s =  0.71033843
          p =  0.70467316
          d =  9.54114160
          ns   9.54114160
          -------------------
          TOT 10.95225480
   ==========================
     12   s =  0.71033843
          p =  0.70467316
          d =  9.54114160
          ns   9.54114160
          -------------------
          TOT 10.95225480
   ==========================
     13   s =  0.71034386
          p =  0.70467544
          d =  9.54114202
          ns   9.54114202
          -------------------
          TOT 10.95226264

############################################

10.11.2023 12:14:54:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:14:54:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:14:54:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:54:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.007292
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =     0.007292

  Atom    2 charge in wigner seitz cell =   28.952263
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047737

  Atom    3 charge in wigner seitz cell =   28.952255
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047745

  Atom    4 charge in wigner seitz cell =   28.952255
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047745

  Atom    5 charge in wigner seitz cell =   28.952255
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047745

  Atom    6 charge in wigner seitz cell =   28.952263
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047737

  Atom    7 charge in wigner seitz cell =   28.952255
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047745

  Atom    8 charge in wigner seitz cell =   28.952255
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047745

  Atom    9 charge in wigner seitz cell =   28.952263
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047737

  Atom   10 charge in wigner seitz cell =   28.952255
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047745

  Atom   11 charge in wigner seitz cell =   28.952255
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047745

  Atom   12 charge in wigner seitz cell =   28.952255
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047745

  Atom   13 charge in wigner seitz cell =   28.952263
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.047737

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:14:54:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:54:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:54:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:54:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:14:54:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:54:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:54:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:54:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:14:55:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:55:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:55:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:55:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:55:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:55:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  6.1691D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.3046D-02
      rms-error for atom  2 :v+ + v- =  5.7092D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.3204D-02
      rms-error for atom  3 :v+ + v- =  5.7081D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.3205D-02
      rms-error for atom  4 :v+ + v- =  5.7081D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.3205D-02
      rms-error for atom  5 :v+ + v- =  5.7081D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.3205D-02
      rms-error for atom  6 :v+ + v- =  5.7092D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.3204D-02
      rms-error for atom  7 :v+ + v- =  5.7081D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.3205D-02
      rms-error for atom  8 :v+ + v- =  5.7081D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.3205D-02
      rms-error for atom  9 :v+ + v- =  5.7092D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.3204D-02
      rms-error for atom 10 :v+ + v- =  5.7081D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.3205D-02
      rms-error for atom 11 :v+ + v- =  5.7081D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.3205D-02
      rms-error for atom 12 :v+ + v- =  5.7081D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.3205D-02
      rms-error for atom 13 :v+ + v- =  5.7092D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.3204D-02
      ITERATION   8 average rms-error : v+ + v- =  2.3893D-02
10.11.2023 12:14:55:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:55:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   8.2207507108059835E-017
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.3578704763676998E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.6527073434268716E-015
 cutting pot. ispin           1 iatom           1 ilm           5 rms   3.4326873518790729E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.3003671264717308E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   9.8046497267559225E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   6.1889890622296629E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.6927570254503672E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   8.7218400226994523E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.4470489167520365E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.5985061921724770E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.4180944076393288E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.3316545390604394E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   5.9722980630760403E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.6244065735967073E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.1967711386700609E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.2454184482828040E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   3.6900376185648079E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   8.7420197184734768E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.5040019506965557E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.2718117566613626E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   6.1959932198393134E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   5.6175296339181393E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.6161046040534845E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.8872219231236227E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2748794769185200E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   4.0182315710532472E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.7010469589684587E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2732961546802660E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.4353230788553138E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6186709658225579E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   5.7438515224241748E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6186709658204345E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.7031764341650105E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2732961546852088E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7140689096348006E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   2.4083220772001352E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5314821375742360E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.1003231340705948E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.5701799316519046E-017
 cutting pot. ispin           1 iatom           2 ilm          23 rms   4.5934485781533510E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   3.8931652469914728E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   4.4162067400273705E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.5098169507782402E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.8139996617697485E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1375707426219558E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.6152937524653721E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4345501632116293E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   9.2555013212057979E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.6043237431139011E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.4369523747240601E-016
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7730130362323975E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.0893982856624805E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0921911703564090E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7761149709973244E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.2014398256898741E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.8737295370498812E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.6312890028877803E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   1.4752708449676859E-017
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4141370496775893E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5046913833003514E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4326605205573070E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   1.7649395163242063E-015
 cutting pot. ispin           1 iatom           4 ilm           5 rms   4.0184405144233740E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.6152937520479050E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1375707426234623E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   3.7265807975347917E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4345501632110970E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7761149709975581E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   7.2005343148267497E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.0893982856628388E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7730130362312135E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.3354055576409996E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0921911703608943E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.7949173738014355E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.3742394370250749E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4326605205530044E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   4.2184249170953486E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4141370505526706E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.5008887654578708E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5046913833002991E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.8291289062586162E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   6.0439940929388817E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   3.8836958869055435E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   3.1987963963218276E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1375707426251862E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.6152937524662015E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4345501632108010E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   6.8519385201086834E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   5.2380695187599499E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   8.8006854158609388E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7730130362320641E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.0893982856640645E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0921911703564545E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7761149709983284E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.5500999028692747E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   3.1979153474776232E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   5.6097241551748836E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   1.2448389661111699E-017
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4141370496772648E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5046913833001365E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4326605205573572E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.1183372483183666E-017
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.6161046040537393E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.8422546584354518E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2748794769188529E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.7556837152428554E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.5501842329253758E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2732961546808157E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.6395800257905892E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6186709658225428E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.3446695085606804E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6186709658212493E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.1369709750189944E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2732961546855612E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7582113605667336E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   2.5344482230815834E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5314821375742496E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.4966934130248049E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.0365168659927710E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.8145446116022994E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.0138006771039778E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   6.5754647377282594E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.4218172073437733E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.6152937520482145E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1375707426267561E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.1094501145219837E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4345501632110059E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7761149709981858E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.6854791602657879E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.0893982856633684E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7730130362300816E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.7312562419638238E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0921911703607875E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.1674475958095132E-016
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.8589976044236816E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4326605205530239E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.6044767281780312E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4141370505529423E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.5829784665109387E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5046913833002831E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   4.1718717555196443E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.2960927813666453E-015
 cutting pot. ispin           1 iatom           8 ilm           5 rms   5.0419548825018750E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.6152937520474973E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1375707426239459E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.5092345350080546E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4345501632099824E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7761149709976486E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.1874640857458651E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.0893982856626659E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7730130362303299E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.5950764695487188E-016
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0921911703598161E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.3773944006197676E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   5.1956509699605882E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4326605205529765E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   5.2576664638382912E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4141370505528041E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   7.7901692797308952E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5046913833000015E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   6.3028166599711914E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.7727987862027679E-015
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.6161046040532612E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.9480121950334649E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2748794769169587E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   2.9515145173994392E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.4273813708544871E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2732961546795623E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.2344055073764665E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6186709658222522E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.9411486034414390E-016
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6186709658205267E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.0235633108969252E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2732961546863082E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7561692644502011E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   4.1140130975534740E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5314821375742352E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.4922207077442820E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   1.1699752478248644E-017
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.2220694053639191E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   2.8042231105256129E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   5.9127563863650738E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.9242126709571285E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   4.6843344957882785E-018
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1375707426233940E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.6152937524648452E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4345501632077446E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   6.2134444045140450E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   5.9816378833799812E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   7.0349457707695205E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7730130362313848E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.0893982856635853E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0921911703551784E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7761149709977261E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.5266100926878398E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   6.0867878416093238E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   2.7509565813947912E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.1890132108335878E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4141370496766034E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5046913832993572E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4326605205572447E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   3.0416579118704955E-017
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.0259444241775881E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.6152937520481083E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1375707426267892E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.6842837742337501E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4345501632090728E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7761149709983116E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.1899603514581355E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.0893982856636856E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7730130362298182E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   7.3997892166597150E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0921911703598481E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   7.7687490837743874E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.5325288375374260E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4326605205530120E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.2097183667477066E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4141370505525825E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   7.4537946890192034E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5046913832997505E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.9015411326927231E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.0364096484029934E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.6265035749640390E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   4.3899783036405232E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1375707426277189E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.6152937524650675E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4345501632081079E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.6050689394548924E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   3.0517217787539167E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.6334916624499960E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7730130362300209E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.0893982856640016E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0921911703551676E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7761149709983528E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.1661580990273117E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   3.2848884708192127E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   6.7368770736379626E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.5366713697536796E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4141370496766149E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5046913832994464E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4326605205572553E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.0759751922145740E-015
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.6161046040530476E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   4.5211829971659437E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2748794769185417E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.3514619439311736E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.0020712234252246E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2732961546794799E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   7.8032562361591697E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6186709658220196E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.1630623399495635E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6186709658212433E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   9.1086186210899864E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2732961546861966E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7921304204918669E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   4.4572037925422516E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5314821375742051E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.8471119357861054E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   5.0586858767363234E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.8865372989111530E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.0166006147632569E-017
10.11.2023 12:14:55:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:55:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:14:55:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:14:55:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1468.02480187 p =  -428.98558953

       valence  contribution :  s =    -0.29169811 p =    -0.20762980
                                d =    -1.85928819
                                ns      0.00122135
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.36778615
                                   band energy per atom :   -2.3573947479

     coulomb  contribution :   0   1423.66308266  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00000765
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.66309032

     ex.-cor. contribution :   0   -130.10710353  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00187548
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10522805

     eff. pot. contribution     :  -2703.65666917
     total double counting contribution                 :  -1410.09880691

   Total contribution of atom  1 = -3309.46659306
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.99056880 p =  -428.91601461

       valence  contribution :  s =    -0.27746858 p =    -0.19057716
                                d =    -1.79720973
                                ns      0.00132698
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.17051190
                                   band energy per atom :   -2.2639285004

     coulomb  contribution :   0   1422.92246045  1     -0.00010363
                               2      0.00000404  3     -0.00000100
                               4      0.00000741
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.92236727

     ex.-cor. contribution :   0   -130.06986164  1     -0.00007065
                               2     -0.00000541  3     -0.00000064
                               4      0.00192981
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06800854

     eff. pot. contribution     :  -2703.10003184
     total double counting contribution                 :  -1410.24567311

   Total contribution of atom  2 = -3309.41618502
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.99057583 p =  -428.91602942

       valence  contribution :  s =    -0.27746558 p =    -0.19058001
                                d =    -1.79722021
                                ns      0.00132690
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.17054414
                                   band energy per atom :   -2.2639388934

     coulomb  contribution :   0   1422.92228322  1     -0.00010362
                               2      0.00000404  3     -0.00000100
                               4      0.00000742
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.92219006

     ex.-cor. contribution :   0   -130.06985476  1     -0.00007062
                               2     -0.00000541  3     -0.00000064
                               4      0.00192966
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06800176

     eff. pot. contribution     :  -2703.09981751
     total double counting contribution                 :  -1410.24562921

   Total contribution of atom  3 = -3309.41617336
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.99057583 p =  -428.91602942

       valence  contribution :  s =    -0.27746558 p =    -0.19058001
                                d =    -1.79722021
                                ns      0.00132690
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.17054414
                                   band energy per atom :   -2.2639388934

     coulomb  contribution :   0   1422.92228322  1     -0.00010362
                               2      0.00000404  3     -0.00000100
                               4      0.00000742
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.92219006

     ex.-cor. contribution :   0   -130.06985476  1     -0.00007062
                               2     -0.00000541  3     -0.00000064
                               4      0.00192966
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06800176

     eff. pot. contribution     :  -2703.09981751
     total double counting contribution                 :  -1410.24562921

   Total contribution of atom  4 = -3309.41617336
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.99057583 p =  -428.91602942

       valence  contribution :  s =    -0.27746558 p =    -0.19058001
                                d =    -1.79722021
                                ns      0.00132690
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.17054414
                                   band energy per atom :   -2.2639388934

     coulomb  contribution :   0   1422.92228322  1     -0.00010362
                               2      0.00000404  3     -0.00000100
                               4      0.00000742
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.92219006

     ex.-cor. contribution :   0   -130.06985476  1     -0.00007062
                               2     -0.00000541  3     -0.00000064
                               4      0.00192966
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06800176

     eff. pot. contribution     :  -2703.09981751
     total double counting contribution                 :  -1410.24562921

   Total contribution of atom  5 = -3309.41617336
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.99056880 p =  -428.91601461

       valence  contribution :  s =    -0.27746858 p =    -0.19057716
                                d =    -1.79720973
                                ns      0.00132698
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.17051190
                                   band energy per atom :   -2.2639285004

     coulomb  contribution :   0   1422.92246045  1     -0.00010363
                               2      0.00000404  3     -0.00000100
                               4      0.00000741
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.92236727

     ex.-cor. contribution :   0   -130.06986164  1     -0.00007065
                               2     -0.00000541  3     -0.00000064
                               4      0.00192981
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06800854

     eff. pot. contribution     :  -2703.10003184
     total double counting contribution                 :  -1410.24567311

   Total contribution of atom  6 = -3309.41618502
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.99057583 p =  -428.91602942

       valence  contribution :  s =    -0.27746558 p =    -0.19058001
                                d =    -1.79722021
                                ns      0.00132690
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.17054414
                                   band energy per atom :   -2.2639388934

     coulomb  contribution :   0   1422.92228322  1     -0.00010362
                               2      0.00000404  3     -0.00000100
                               4      0.00000742
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.92219006

     ex.-cor. contribution :   0   -130.06985476  1     -0.00007062
                               2     -0.00000541  3     -0.00000064
                               4      0.00192966
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06800176

     eff. pot. contribution     :  -2703.09981751
     total double counting contribution                 :  -1410.24562921

   Total contribution of atom  7 = -3309.41617336
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.99057583 p =  -428.91602942

       valence  contribution :  s =    -0.27746558 p =    -0.19058001
                                d =    -1.79722021
                                ns      0.00132690
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.17054414
                                   band energy per atom :   -2.2639388934

     coulomb  contribution :   0   1422.92228322  1     -0.00010362
                               2      0.00000404  3     -0.00000100
                               4      0.00000742
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.92219006

     ex.-cor. contribution :   0   -130.06985476  1     -0.00007062
                               2     -0.00000541  3     -0.00000064
                               4      0.00192966
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06800176

     eff. pot. contribution     :  -2703.09981751
     total double counting contribution                 :  -1410.24562921

   Total contribution of atom  8 = -3309.41617336
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.99056880 p =  -428.91601461

       valence  contribution :  s =    -0.27746858 p =    -0.19057716
                                d =    -1.79720973
                                ns      0.00132698
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.17051190
                                   band energy per atom :   -2.2639285004

     coulomb  contribution :   0   1422.92246045  1     -0.00010363
                               2      0.00000404  3     -0.00000100
                               4      0.00000741
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.92236727

     ex.-cor. contribution :   0   -130.06986164  1     -0.00007065
                               2     -0.00000541  3     -0.00000064
                               4      0.00192981
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06800854

     eff. pot. contribution     :  -2703.10003184
     total double counting contribution                 :  -1410.24567311

   Total contribution of atom  9 = -3309.41618502
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.99057583 p =  -428.91602942

       valence  contribution :  s =    -0.27746558 p =    -0.19058001
                                d =    -1.79722021
                                ns      0.00132690
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.17054414
                                   band energy per atom :   -2.2639388934

     coulomb  contribution :   0   1422.92228322  1     -0.00010362
                               2      0.00000404  3     -0.00000100
                               4      0.00000742
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.92219006

     ex.-cor. contribution :   0   -130.06985476  1     -0.00007062
                               2     -0.00000541  3     -0.00000064
                               4      0.00192966
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06800176

     eff. pot. contribution     :  -2703.09981751
     total double counting contribution                 :  -1410.24562921

   Total contribution of atom 10 = -3309.41617336
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.99057583 p =  -428.91602942

       valence  contribution :  s =    -0.27746558 p =    -0.19058001
                                d =    -1.79722021
                                ns      0.00132690
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.17054414
                                   band energy per atom :   -2.2639388934

     coulomb  contribution :   0   1422.92228322  1     -0.00010362
                               2      0.00000404  3     -0.00000100
                               4      0.00000742
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.92219006

     ex.-cor. contribution :   0   -130.06985476  1     -0.00007062
                               2     -0.00000541  3     -0.00000064
                               4      0.00192966
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06800176

     eff. pot. contribution     :  -2703.09981751
     total double counting contribution                 :  -1410.24562921

   Total contribution of atom 11 = -3309.41617336
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.99057583 p =  -428.91602942

       valence  contribution :  s =    -0.27746558 p =    -0.19058001
                                d =    -1.79722021
                                ns      0.00132690
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.17054414
                                   band energy per atom :   -2.2639388934

     coulomb  contribution :   0   1422.92228322  1     -0.00010362
                               2      0.00000404  3     -0.00000100
                               4      0.00000742
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.92219006

     ex.-cor. contribution :   0   -130.06985476  1     -0.00007062
                               2     -0.00000541  3     -0.00000064
                               4      0.00192966
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06800176

     eff. pot. contribution     :  -2703.09981751
     total double counting contribution                 :  -1410.24562921

   Total contribution of atom 12 = -3309.41617336
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.99056880 p =  -428.91601461

       valence  contribution :  s =    -0.27746858 p =    -0.19057716
                                d =    -1.79720973
                                ns      0.00132698
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.17051190
                                   band energy per atom :   -2.2639285004

     coulomb  contribution :   0   1422.92246045  1     -0.00010363
                               2      0.00000404  3     -0.00000100
                               4      0.00000741
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.92236727

     ex.-cor. contribution :   0   -130.06986164  1     -0.00007065
                               2     -0.00000541  3     -0.00000064
                               4      0.00192981
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06800854

     eff. pot. contribution     :  -2703.10003184
     total double counting contribution                 :  -1410.24567311

   Total contribution of atom 13 = -3309.41618502
                                   sum of band energies :  -29.5246198968
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.46071998
                                eV  :  -585354.99606388
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:14:55:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number            9
10.11.2023 12:14:55:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.3382652007422     
 Born           1   1.9388662479130601E-002
 Born           2   2.6767738732833199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5733883865944263     
 Born           1   2.4447513518680783E-002
 Born           2   4.4335552314425547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8616171623937721     
 Born           1   2.3669825305235488E-002
 Born           2   4.1582073258743753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8613710980971652     
 Born           1   2.3669825305219171E-002
 Born           2   4.1582073284219706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7206979570432690     
 Born           1   2.3669825305249678E-002
 Born           2   4.1582073254452318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8615876565940832     
 Born           1   2.4447513518683815E-002
 Born           2   4.4335552308765246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7229587675582039     
 Born           1   2.3669825305234544E-002
 Born           2   4.1582073254411627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7227127032618768     
 Born           1   2.3669825305237324E-002
 Born           2   4.1582073243439054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7229587546901701     
 Born           1   2.4447513518684971E-002
 Born           2   4.4335552310318582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8616171623937934     
 Born           1   2.3669825305237344E-002
 Born           2   4.1582073273378849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7206979570433161     
 Born           1   2.3669825305250209E-002
 Born           2   4.1582073232617788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8613710980977247     
 Born           1   2.3669825305232817E-002
 Born           2   4.1582073272768403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8615876565939660     
 Born           1   2.4447513518697804E-002
 Born           2   4.4335552306249124E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.1972277815221     
 Born           1   1.9388662479130601E-002
 Born           2   2.6767738732833199E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9817096358568635     
 Born           1   2.4447513518680783E-002
 Born           2   4.4335552314425547E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8616171623937721     
 Born           1   2.3669825305235488E-002
 Born           2   4.1582073258743753E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8613710980971652     
 Born           1   2.3669825305219171E-002
 Born           2   4.1582073284219706E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7206979570432690     
 Born           1   2.3669825305249678E-002
 Born           2   4.1582073254452318E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8615876565940832     
 Born           1   2.4447513518683815E-002
 Born           2   4.4335552308765246E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7229587675582039     
 Born           1   2.3669825305234544E-002
 Born           2   4.1582073254411627E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7227127032618768     
 Born           1   2.3669825305237324E-002
 Born           2   4.1582073243439054E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7229587546901701     
 Born           1   2.4447513518684971E-002
 Born           2   4.4335552310318582E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8616171623937934     
 Born           1   2.3669825305237344E-002
 Born           2   4.1582073273378849E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7206979570433161     
 Born           1   2.3669825305250209E-002
 Born           2   4.1582073232617788E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8613710980977247     
 Born           1   2.3669825305232817E-002
 Born           2   4.1582073272768403E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8615876565939660     
 Born           1   2.4447513518697804E-002
 Born           2   4.4335552306249124E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.269139493297331     
 Born           1   1.9219767899822583E-002
 Born           2   2.6490001530335776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4977081642437291     
 Born           1   2.4232773041130046E-002
 Born           2   4.3877569736968771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8548007336423362     
 Born           1   2.3462723185463497E-002
 Born           2   4.1153091344419059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8545551684821393     
 Born           1   2.3462723185426537E-002
 Born           2   4.1153091372952685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7070710082337852     
 Born           1   2.3462723185421936E-002
 Born           2   4.1153091374006584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8547713202419449     
 Born           1   2.4232773041134553E-002
 Born           2   4.3877569741594350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7093265015165722     
 Born           1   2.3462723185428521E-002
 Born           2   4.1153091368340293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7090809363541872     
 Born           1   2.3462723185422293E-002
 Born           2   4.1153091368418369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7093264886951065     
 Born           1   2.4232773041139927E-002
 Born           2   4.3877569729095241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8548007336423531     
 Born           1   2.3462723185439693E-002
 Born           2   4.1153091366086040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7070710082338332     
 Born           1   2.3462723185451125E-002
 Born           2   4.1153091346587470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8545551684826922     
 Born           1   2.3462723185460908E-002
 Born           2   4.1153091355084458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8547713202418263     
 Born           1   2.4232773041156040E-002
 Born           2   4.3877569727922622E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.1514155822749     
 Born           1   1.9219767899822583E-002
 Born           2   2.6490001530335776E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9022591876969726     
 Born           1   2.4232773041130046E-002
 Born           2   4.3877569736968771E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8548007336423362     
 Born           1   2.3462723185463497E-002
 Born           2   4.1153091344419059E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8545551684821393     
 Born           1   2.3462723185426537E-002
 Born           2   4.1153091372952685E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7070710082337852     
 Born           1   2.3462723185421936E-002
 Born           2   4.1153091374006584E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8547713202419449     
 Born           1   2.4232773041134553E-002
 Born           2   4.3877569741594350E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7093265015165722     
 Born           1   2.3462723185428521E-002
 Born           2   4.1153091368340293E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7090809363541872     
 Born           1   2.3462723185422293E-002
 Born           2   4.1153091368418369E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7093264886951065     
 Born           1   2.4232773041139927E-002
 Born           2   4.3877569729095241E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8548007336423531     
 Born           1   2.3462723185439693E-002
 Born           2   4.1153091366086040E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7070710082338332     
 Born           1   2.3462723185451125E-002
 Born           2   4.1153091346587470E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8545551684826922     
 Born           1   2.3462723185460908E-002
 Born           2   4.1153091355084458E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8547713202418263     
 Born           1   2.4232773041156040E-002
 Born           2   4.3877569727922622E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.880695881783836     
 Born           1   1.8868870357865455E-002
 Born           2   2.5925143833723608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3413787630268681     
 Born           1   2.3785104143567871E-002
 Born           2   4.2936133673926248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411577061050748     
 Born           1   2.3031169063805361E-002
 Born           2   4.0272260024675982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8409131438798858     
 Born           1   2.3031169063797853E-002
 Born           2   4.0272260017895449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6797967880677955     
 Born           1   2.3031169063809757E-002
 Born           2   4.0272259997600865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411284739770140     
 Born           1   2.3785104143570050E-002
 Born           2   4.2936133666957226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6820416304915442     
 Born           1   2.3031169063802863E-002
 Born           2   4.0272260006672859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6817970682588506     
 Born           1   2.3031169063806194E-002
 Born           2   4.0272260006708543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6820416177650959     
 Born           1   2.3785104143568579E-002
 Born           2   4.2936133665830666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411577061050921     
 Born           1   2.3031169063807377E-002
 Born           2   4.0272260009952604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6797967880678364     
 Born           1   2.3031169063809948E-002
 Born           2   4.0272260026157551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8409131438804378     
 Born           1   2.3031169063802873E-002
 Born           2   4.0272260036336448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8411284739768972     
 Born           1   2.3785104143569401E-002
 Born           2   4.2936133666412090E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.5496555682062     
 Born           1   1.8868870357865455E-002
 Born           2   2.5925143833723608E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7382625682047337     
 Born           1   2.3785104143567871E-002
 Born           2   4.2936133673926248E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8411577061050748     
 Born           1   2.3031169063805361E-002
 Born           2   4.0272260024675982E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8409131438798858     
 Born           1   2.3031169063797853E-002
 Born           2   4.0272260017895449E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6797967880677955     
 Born           1   2.3031169063809757E-002
 Born           2   4.0272259997600865E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8411284739770140     
 Born           1   2.3785104143570050E-002
 Born           2   4.2936133666957226E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6820416304915442     
 Born           1   2.3031169063802863E-002
 Born           2   4.0272260006672859E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6817970682588506     
 Born           1   2.3031169063806194E-002
 Born           2   4.0272260006708543E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6820416177650959     
 Born           1   2.3785104143568579E-002
 Born           2   4.2936133665830666E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8411577061050921     
 Born           1   2.3031169063807377E-002
 Born           2   4.0272260009952604E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6797967880678364     
 Born           1   2.3031169063809948E-002
 Born           2   4.0272260026157551E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8409131438804378     
 Born           1   2.3031169063802873E-002
 Born           2   4.0272260036336448E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8411284739768972     
 Born           1   2.3785104143569401E-002
 Born           2   4.2936133666412090E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.682507885839481     
 Born           1   1.8742032034319206E-002
 Born           2   2.5726617573825782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2880919475635810     
 Born           1   2.3623739616179824E-002
 Born           2   4.2606555345175341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8343877461879949     
 Born           1   2.2875512299645476E-002
 Born           2   3.9963716901181997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8341435866309075     
 Born           1   2.2875512299628243E-002
 Born           2   3.9963716912039760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6662625899874186     
 Born           1   2.2875512299644036E-002
 Born           2   3.9963716905665004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8343586719478306     
 Born           1   2.3623739616175914E-002
 Born           2   4.2606555334579014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6685022711317350     
 Born           1   2.2875512299631535E-002
 Born           2   3.9963716904023332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6682581115650876     
 Born           1   2.2875512299623198E-002
 Born           2   3.9963716896590177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6685022584622313     
 Born           1   2.3623739616176514E-002
 Born           2   4.2606555340075051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8343877461880114     
 Born           1   2.2875512299650045E-002
 Born           2   3.9963716887583290E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6662625899874657     
 Born           1   2.2875512299638395E-002
 Born           2   3.9963716900085144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8341435866314568     
 Born           1   2.2875512299629887E-002
 Born           2   3.9963716910985617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8343586719477125     
 Born           1   2.3623739616176045E-002
 Born           2   4.2606555351610190E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.7194951998636     
 Born           1   1.8742032034319206E-002
 Born           2   2.5726617573825782E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6820912846962397     
 Born           1   2.3623739616179824E-002
 Born           2   4.2606555345175341E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8343877461879949     
 Born           1   2.2875512299645476E-002
 Born           2   3.9963716901181997E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8341435866309075     
 Born           1   2.2875512299628243E-002
 Born           2   3.9963716912039760E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6662625899874186     
 Born           1   2.2875512299644036E-002
 Born           2   3.9963716905665004E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8343586719478306     
 Born           1   2.3623739616175914E-002
 Born           2   4.2606555334579014E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6685022711317350     
 Born           1   2.2875512299631535E-002
 Born           2   3.9963716904023332E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6682581115650876     
 Born           1   2.2875512299623198E-002
 Born           2   3.9963716896590177E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6685022584622313     
 Born           1   2.3623739616176514E-002
 Born           2   4.2606555340075051E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8343877461880114     
 Born           1   2.2875512299650045E-002
 Born           2   3.9963716887583290E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6662625899874657     
 Born           1   2.2875512299638395E-002
 Born           2   3.9963716900085144E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8341435866314568     
 Born           1   2.2875512299629887E-002
 Born           2   3.9963716910985617E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8343586719477125     
 Born           1   2.3623739616176045E-002
 Born           2   4.2606555351610190E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.8343877461878035     
 Born           1   1.8758458473886502E-002
 Born           2   2.5774414744778344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3033535699496381     
 Born           1   2.3647846813546147E-002
 Born           2   4.2696788310491197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8260141350179042     
 Born           1   2.2898218593194068E-002
 Born           2   4.0046960161479556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8257701823998871     
 Born           1   2.2898218593197083E-002
 Born           2   4.0046960156416630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6495219683916300     
 Born           1   2.2898218593198950E-002
 Born           2   4.0046960168182032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8259854561449966     
 Born           1   2.3647846813534226E-002
 Born           2   4.2696788319523299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6517556510036009     
 Born           1   2.2898218593191137E-002
 Born           2   4.0046960175783096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6515116983760434     
 Born           1   2.2898218593185367E-002
 Born           2   4.0046960165495820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6517556384288206     
 Born           1   2.3647846813543556E-002
 Born           2   4.2696788313517998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8260141350179238     
 Born           1   2.2898218593216717E-002
 Born           2   4.0046960147961987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6495219683916735     
 Born           1   2.2898218593195796E-002
 Born           2   4.0046960160353212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8257701824004315     
 Born           1   2.2898218593215315E-002
 Born           2   4.0046960143344770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8259854561448732     
 Born           1   2.3647846813551074E-002
 Born           2   4.2696788330564238E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.9465795004885     
 Born           1   1.8758458473886502E-002
 Born           2   2.5774414744778344E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6967539247528771     
 Born           1   2.3647846813546147E-002
 Born           2   4.2696788310491197E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8260141350179042     
 Born           1   2.2898218593194068E-002
 Born           2   4.0046960161479556E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8257701823998871     
 Born           1   2.2898218593197083E-002
 Born           2   4.0046960156416630E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6495219683916300     
 Born           1   2.2898218593198950E-002
 Born           2   4.0046960168182032E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8259854561449966     
 Born           1   2.3647846813534226E-002
 Born           2   4.2696788319523299E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6517556510036009     
 Born           1   2.2898218593191137E-002
 Born           2   4.0046960175783096E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6515116983760434     
 Born           1   2.2898218593185367E-002
 Born           2   4.0046960165495820E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6517556384288206     
 Born           1   2.3647846813543556E-002
 Born           2   4.2696788313517998E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8260141350179238     
 Born           1   2.2898218593216717E-002
 Born           2   4.0046960147961987E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6495219683916735     
 Born           1   2.2898218593195796E-002
 Born           2   4.0046960160353212E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8257701824004315     
 Born           1   2.2898218593215315E-002
 Born           2   4.0046960143344770E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8259854561448732     
 Born           1   2.3647846813551074E-002
 Born           2   4.2696788330564238E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.7527250920875259     
 Born           1   1.8789062030593988E-002
 Born           2   2.5862042782320303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3312494189924804     
 Born           1   2.3692559698403570E-002
 Born           2   4.2861911472408781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8111268843181105     
 Born           1   2.2940363776267608E-002
 Born           2   4.0199322798334604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8108833021808484     
 Born           1   2.2940363776269571E-002
 Born           2   4.0199322796106297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6197592061392436     
 Born           1   2.2940363776261539E-002
 Born           2   4.0199322806328549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8110989067767833     
 Born           1   2.3692559698421472E-002
 Born           2   4.2861911460519102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6219822212491639     
 Born           1   2.2940363776257806E-002
 Born           2   4.0199322809863827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6217386391024000     
 Born           1   2.2940363776245830E-002
 Born           2   4.0199322809249897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6219822088423630     
 Born           1   2.3692559698414897E-002
 Born           2   4.2861911467441387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8111268843181287     
 Born           1   2.2940363776282412E-002
 Born           2   4.0199322794099697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6197592061392792     
 Born           1   2.2940363776267399E-002
 Born           2   4.0199322800542412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8108833021813893     
 Born           1   2.2940363776264343E-002
 Born           2   4.0199322795368972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8110989067766683     
 Born           1   2.3692559698413704E-002
 Born           2   4.2861911428189975E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.0318404342393     
 Born           1   1.8789062030593988E-002
 Born           2   2.5862042782320303E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7235738344815665     
 Born           1   2.3692559698403570E-002
 Born           2   4.2861911472408781E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8111268843181105     
 Born           1   2.2940363776267608E-002
 Born           2   4.0199322798334604E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8108833021808484     
 Born           1   2.2940363776269571E-002
 Born           2   4.0199322796106297E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6197592061392436     
 Born           1   2.2940363776261539E-002
 Born           2   4.0199322806328549E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8110989067767833     
 Born           1   2.3692559698421472E-002
 Born           2   4.2861911460519102E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6219822212491639     
 Born           1   2.2940363776257806E-002
 Born           2   4.0199322809863827E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6217386391024000     
 Born           1   2.2940363776245830E-002
 Born           2   4.0199322809249897E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6219822088423630     
 Born           1   2.3692559698414897E-002
 Born           2   4.2861911467441387E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8111268843181287     
 Born           1   2.2940363776282412E-002
 Born           2   4.0199322794099697E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6197592061392792     
 Born           1   2.2940363776267399E-002
 Born           2   4.0199322800542412E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8108833021813893     
 Born           1   2.2940363776264343E-002
 Born           2   4.0199322795368972E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8110989067766683     
 Born           1   2.3692559698413704E-002
 Born           2   4.2861911428189975E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.5396720031793425     
 Born           1   1.8835656323446123E-002
 Born           2   2.5992349692735328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3725466332599900     
 Born           1   2.3760197071771044E-002
 Born           2   4.3106781360643285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7900209813058097     
 Born           1   2.3004184250394792E-002
 Born           2   4.0425337233551902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7897779299763510     
 Born           1   2.3004184250438316E-002
 Born           2   4.0425337194232287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5775640512015432     
 Born           1   2.3004184250429834E-002
 Born           2   4.0425337221492883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7899939946164651     
 Born           1   2.3760197071778792E-002
 Born           2   4.3106781353734491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5797719366482319     
 Born           1   2.3004184250430840E-002
 Born           2   4.0425337215850621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5795288853093217     
 Born           1   2.3004184250422749E-002
 Born           2   4.0425337216697816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5797719244786723     
 Born           1   2.3760197071768154E-002
 Born           2   4.3106781355745408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7900209813058270     
 Born           1   2.3004184250440110E-002
 Born           2   4.0425337188056346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5775640512015849     
 Born           1   2.3004184250403042E-002
 Born           2   4.0425337220285665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7897779299768866     
 Born           1   2.3004184250412431E-002
 Born           2   4.0425337219240779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7899939946163501     
 Born           1   2.3760197071770479E-002
 Born           2   4.3106781370640923E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.0987082743609     
 Born           1   1.8835656323446123E-002
 Born           2   2.5992349692735328E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7633195123375849     
 Born           1   2.3760197071771044E-002
 Born           2   4.3106781360643285E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7900209813058097     
 Born           1   2.3004184250394792E-002
 Born           2   4.0425337233551902E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7897779299763510     
 Born           1   2.3004184250438316E-002
 Born           2   4.0425337194232287E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5775640512015432     
 Born           1   2.3004184250429834E-002
 Born           2   4.0425337221492883E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7899939946164651     
 Born           1   2.3760197071778792E-002
 Born           2   4.3106781353734491E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5797719366482319     
 Born           1   2.3004184250430840E-002
 Born           2   4.0425337215850621E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5795288853093217     
 Born           1   2.3004184250422749E-002
 Born           2   4.0425337216697816E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5797719244786723     
 Born           1   2.3760197071768154E-002
 Born           2   4.3106781355745408E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7900209813058270     
 Born           1   2.3004184250440110E-002
 Born           2   4.0425337188056346E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5775640512015849     
 Born           1   2.3004184250403042E-002
 Born           2   4.0425337220285665E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7897779299768866     
 Born           1   2.3004184250412431E-002
 Born           2   4.0425337219240779E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7899939946163501     
 Born           1   2.3760197071770479E-002
 Born           2   4.3106781370640923E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.2449149038186640     
 Born           1   1.8900864859376521E-002
 Born           2   2.6169475203173018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4283631014431579     
 Born           1   2.3854115504814269E-002
 Born           2   4.3438463859659416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7631138753873441     
 Born           1   2.3092916832693548E-002
 Born           2   4.0731596628796423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7628715100899592     
 Born           1   2.3092916832686331E-002
 Born           2   4.0731596619973064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5237710810513807     
 Born           1   2.3092916832679156E-002
 Born           2   4.0731596631410591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7630881461286512     
 Born           1   2.3854115504771661E-002
 Born           2   4.3438463889896412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5259596679745249     
 Born           1   2.3092916832658371E-002
 Born           2   4.0731596632538703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5257173026677453     
 Born           1   2.3092916832686480E-002
 Born           2   4.0731596621378299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5259596561059094     
 Born           1   2.3854115504786205E-002
 Born           2   4.3438463879111494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7631138753873619     
 Born           1   2.3092916832699182E-002
 Born           2   4.0731596622778857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5237710810514251     
 Born           1   2.3092916832681564E-002
 Born           2   4.0731596622805895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7628715100904868     
 Born           1   2.3092916832714395E-002
 Born           2   4.0731596604313993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7630881461285317     
 Born           1   2.3854115504768392E-002
 Born           2   4.3438463907007860E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.3221675011807     
 Born           1   1.8900864859376521E-002
 Born           2   2.6169475203173018E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8171081261788178     
 Born           1   2.3854115504814269E-002
 Born           2   4.3438463859659416E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7631138753873441     
 Born           1   2.3092916832693548E-002
 Born           2   4.0731596628796423E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7628715100899592     
 Born           1   2.3092916832686331E-002
 Born           2   4.0731596619973064E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5237710810513807     
 Born           1   2.3092916832679156E-002
 Born           2   4.0731596631410591E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7630881461286512     
 Born           1   2.3854115504771661E-002
 Born           2   4.3438463889896412E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5259596679745249     
 Born           1   2.3092916832658371E-002
 Born           2   4.0731596632538703E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5257173026677453     
 Born           1   2.3092916832686480E-002
 Born           2   4.0731596621378299E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5259596561059094     
 Born           1   2.3854115504786205E-002
 Born           2   4.3438463879111494E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7631138753873619     
 Born           1   2.3092916832699182E-002
 Born           2   4.0731596622778857E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5237710810514251     
 Born           1   2.3092916832681564E-002
 Born           2   4.0731596622805895E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7628715100904868     
 Born           1   2.3092916832714395E-002
 Born           2   4.0731596604313993E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7630881461285317     
 Born           1   2.3854115504768392E-002
 Born           2   4.3438463907007860E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.728491875309386     
 Born           1   1.8988137760369284E-002
 Born           2   2.6398918842254277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5001866797352168     
 Born           1   2.3978736203206005E-002
 Born           2   4.3866365560258296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7309283218642304     
 Born           1   2.3210823649775971E-002
 Born           2   4.1126875833655931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7306867906528183     
 Born           1   2.3210823649770122E-002
 Born           2   4.1126875852942329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4594254026649960     
 Born           1   2.3210823649778615E-002
 Born           2   4.1126875853200356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7309040883374891     
 Born           1   2.3978736203230384E-002
 Born           2   4.3866365543219381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4615908903902293     
 Born           1   2.3210823649766912E-002
 Born           2   4.1126875839036610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4613493591694802     
 Born           1   2.3210823649775548E-002
 Born           2   4.1126875845852576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4615908788793686     
 Born           1   2.3978736203207177E-002
 Born           2   4.3866365554435107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7309283218642464     
 Born           1   2.3210823649777355E-002
 Born           2   4.1126875849131826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4594254026650422     
 Born           1   2.3210823649766090E-002
 Born           2   4.1126875830600555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7306867906533356     
 Born           1   2.3210823649764928E-002
 Born           2   4.1126875844988182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7309040883373741     
 Born           1   2.3978736203208305E-002
 Born           2   4.3866365555634974E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.9228283042555     
 Born           1   1.8988137760369284E-002
 Born           2   2.6398918842254277E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8864207883256263     
 Born           1   2.3978736203206005E-002
 Born           2   4.3866365560258296E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7309283218642304     
 Born           1   2.3210823649775971E-002
 Born           2   4.1126875833655931E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7306867906528183     
 Born           1   2.3210823649770122E-002
 Born           2   4.1126875852942329E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4594254026649960     
 Born           1   2.3210823649778615E-002
 Born           2   4.1126875853200356E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7309040883374891     
 Born           1   2.3978736203230384E-002
 Born           2   4.3866365543219381E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4615908903902293     
 Born           1   2.3210823649766912E-002
 Born           2   4.1126875839036610E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4613493591694802     
 Born           1   2.3210823649775548E-002
 Born           2   4.1126875845852576E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4615908788793686     
 Born           1   2.3978736203207177E-002
 Born           2   4.3866365554435107E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7309283218642464     
 Born           1   2.3210823649777355E-002
 Born           2   4.1126875849131826E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4594254026650422     
 Born           1   2.3210823649766090E-002
 Born           2   4.1126875830600555E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7306867906533356     
 Born           1   2.3210823649764928E-002
 Born           2   4.1126875844988182E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7309040883373741     
 Born           1   2.3978736203208305E-002
 Born           2   4.3866365555634974E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.933670708134656     
 Born           1   1.9101763402913793E-002
 Born           2   2.6687605397245051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5898840801651746     
 Born           1   2.4139566284623239E-002
 Born           2   4.4402362766169845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6940725184337850     
 Born           1   2.3363211520656624E-002
 Born           2   4.1622249557085658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6938319600354403     
 Born           1   2.3363211520644567E-002
 Born           2   4.1622249581546614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3857429402792842     
 Born           1   2.3363211520647062E-002
 Born           2   4.1622249577140214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6940499865844272     
 Born           1   2.4139566284623597E-002
 Born           2   4.4402362765239376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3878819576151615     
 Born           1   2.3363211520641591E-002
 Born           2   4.1622249569781185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3876413992075403     
 Born           1   2.3363211520633337E-002
 Born           2   4.1622249576489055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3878819465109959     
 Born           1   2.4139566284619093E-002
 Born           2   4.4402362773961769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6940725184338059     
 Born           1   2.3363211520659323E-002
 Born           2   4.1622249590039319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3857429402793207     
 Born           1   2.3363211520642562E-002
 Born           2   4.1622249561152914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6938319600359524     
 Born           1   2.3363211520656665E-002
 Born           2   4.1622249551582350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6940499865843184     
 Born           1   2.4139566284607901E-002
 Born           2   4.4402362774304730E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.1604269176223     
 Born           1   1.9101763402913793E-002
 Born           2   2.6687605397245051E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9731056743083579     
 Born           1   2.4139566284623239E-002
 Born           2   4.4402362766169845E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6940725184337850     
 Born           1   2.3363211520656624E-002
 Born           2   4.1622249557085658E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6938319600354403     
 Born           1   2.3363211520644567E-002
 Born           2   4.1622249581546614E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3857429402792842     
 Born           1   2.3363211520647062E-002
 Born           2   4.1622249577140214E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6940499865844272     
 Born           1   2.4139566284623597E-002
 Born           2   4.4402362765239376E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3878819576151615     
 Born           1   2.3363211520641591E-002
 Born           2   4.1622249569781185E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3876413992075403     
 Born           1   2.3363211520633337E-002
 Born           2   4.1622249576489055E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3878819465109959     
 Born           1   2.4139566284619093E-002
 Born           2   4.4402362773961769E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6940725184338059     
 Born           1   2.3363211520659323E-002
 Born           2   4.1622249590039319E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3857429402793207     
 Born           1   2.3363211520642562E-002
 Born           2   4.1622249561152914E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6938319600359524     
 Born           1   2.3363211520656665E-002
 Born           2   4.1622249551582350E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6940499865843184     
 Born           1   2.4139566284607901E-002
 Born           2   4.4402362774304730E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.833837334798734     
 Born           1   1.9246872891423329E-002
 Born           2   2.7043950537250915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6996883073496276     
 Born           1   2.4343213115750415E-002
 Born           2   4.5060937208814786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6532142443981264     
 Born           1   2.3556444369139163E-002
 Born           2   4.2231216070274136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6529747863247470     
 Born           1   2.3556444369108004E-002
 Born           2   4.2231216085097965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3040587336064968     
 Born           1   2.3556444369110367E-002
 Born           2   4.2231216100079531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6531935851154884     
 Born           1   2.4343213115740663E-002
 Born           2   4.5060937218881196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3061683819907364     
 Born           1   2.3556444369097936E-002
 Born           2   4.2231216099529414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3059289239081249     
 Born           1   2.3556444369103077E-002
 Born           2   4.2231216099120582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3061683713336993     
 Born           1   2.4343213115736582E-002
 Born           2   4.5060937217840247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6532142443981459     
 Born           1   2.3556444369109805E-002
 Born           2   4.2231216094716288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3040587336065377     
 Born           1   2.3556444369127797E-002
 Born           2   4.2231216078686617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6529747863252418     
 Born           1   2.3556444369124910E-002
 Born           2   4.2231216069772970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6531935851153783     
 Born           1   2.4343213115756563E-002
 Born           2   4.5060937219583983E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.3260562544872     
 Born           1   1.9246872891423329E-002
 Born           2   2.7043950537250915E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0793568276379624     
 Born           1   2.4343213115750415E-002
 Born           2   4.5060937208814786E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6532142443981264     
 Born           1   2.3556444369139163E-002
 Born           2   4.2231216070274136E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6529747863247470     
 Born           1   2.3556444369108004E-002
 Born           2   4.2231216085097965E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3040587336064968     
 Born           1   2.3556444369110367E-002
 Born           2   4.2231216100079531E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6531935851154884     
 Born           1   2.4343213115740663E-002
 Born           2   4.5060937218881196E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3061683819907364     
 Born           1   2.3556444369097936E-002
 Born           2   4.2231216099529414E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3059289239081249     
 Born           1   2.3556444369103077E-002
 Born           2   4.2231216099120582E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3061683713336993     
 Born           1   2.4343213115736582E-002
 Born           2   4.5060937217840247E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6532142443981459     
 Born           1   2.3556444369109805E-002
 Born           2   4.2231216094716288E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3040587336065377     
 Born           1   2.3556444369127797E-002
 Born           2   4.2231216078686617E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6529747863252418     
 Born           1   2.3556444369124910E-002
 Born           2   4.2231216069772970E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6531935851153783     
 Born           1   2.4343213115756563E-002
 Born           2   4.5060937219583983E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.427114319452993     
 Born           1   1.9429425534007852E-002
 Born           2   2.7477909343230884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8321355148440803     
 Born           1   2.4597377504756046E-002
 Born           2   4.5859289842709135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6207419343592977     
 Born           1   2.3797934942589530E-002
 Born           2   4.2969800032423781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6088084178514817     
 Born           1   2.3797934942570851E-002
 Born           2   4.2969800057324286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2460351621504566     
 Born           1   2.3797934942573731E-002
 Born           2   4.2969800055029728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6252932421794939     
 Born           1   2.4597377504765677E-002
 Born           2   4.5859289835788219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2178364360106251     
 Born           1   2.3797934942577797E-002
 Born           2   4.2969800048618908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2460351621475363     
 Born           1   2.3797934942563038E-002
 Born           2   4.2969800057704868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2178364258323437     
 Born           1   2.4597377504760543E-002
 Born           2   4.5859289838434458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6207419343595082     
 Born           1   2.3797934942577478E-002
 Born           2   4.2969800058815626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2460351621505161     
 Born           1   2.3797934942573928E-002
 Born           2   4.2969800045236787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6088084178519666     
 Born           1   2.3797934942595859E-002
 Born           2   4.2969800029494077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6252932421793096     
 Born           1   2.4597377504730792E-002
 Born           2   4.5859289873334899E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.7329432387705     
 Born           1   1.9429425534007852E-002
 Born           2   2.7477909343230884E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2076381743431179     
 Born           1   2.4597377504756046E-002
 Born           2   4.5859289842709135E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6207419343592977     
 Born           1   2.3797934942589530E-002
 Born           2   4.2969800032423781E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6088084178514817     
 Born           1   2.3797934942570851E-002
 Born           2   4.2969800057324286E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2460351621504566     
 Born           1   2.3797934942573731E-002
 Born           2   4.2969800055029728E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6252932421794939     
 Born           1   2.4597377504765677E-002
 Born           2   4.5859289835788219E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2178364360106251     
 Born           1   2.3797934942577797E-002
 Born           2   4.2969800048618908E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2460351621475363     
 Born           1   2.3797934942563038E-002
 Born           2   4.2969800057704868E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2178364258323437     
 Born           1   2.4597377504760543E-002
 Born           2   4.5859289838434458E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6207419343595082     
 Born           1   2.3797934942577478E-002
 Born           2   4.2969800058815626E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2460351621505161     
 Born           1   2.3797934942573928E-002
 Born           2   4.2969800045236787E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6088084178519666     
 Born           1   2.3797934942595859E-002
 Born           2   4.2969800029494077E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6252932421793096     
 Born           1   2.4597377504730792E-002
 Born           2   4.5859289873334899E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.739538944271253     
 Born           1   1.9656152968332369E-002
 Born           2   2.8000972270712880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9898954999638123     
 Born           1   2.4910798635281006E-002
 Born           2   4.6817376735960437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6331052324363555     
 Born           1   2.4096089685509286E-002
 Born           2   4.3856581894522714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5620049094987873     
 Born           1   2.4096089685508255E-002
 Born           2   4.3856581917758590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2708380847782879     
 Born           1   2.4096089685507447E-002
 Born           2   4.3856581894288689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6377328684968351     
 Born           1   2.4910798635292376E-002
 Born           2   4.6817376729350714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1242302042106598     
 Born           1   2.4096089685484070E-002
 Born           2   4.3856581905909121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2708380847753382     
 Born           1   2.4096089685504637E-002
 Born           2   4.3856581888845344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1242301945341113     
 Born           1   2.4910798635297920E-002
 Born           2   4.6817376732822749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6331052324365687     
 Born           1   2.4096089685512027E-002
 Born           2   4.3856581911966789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2708380847783438     
 Born           1   2.4096089685504550E-002
 Born           2   4.3856581891622724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5620049094992616     
 Born           1   2.4096089685531254E-002
 Born           2   4.3856581878699671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6377328684966472     
 Born           1   2.4910798635296948E-002
 Born           2   4.6817376721280130E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.7053445454411     
 Born           1   1.9656152968332369E-002
 Born           2   2.8000972270712880E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3604950600433883     
 Born           1   2.4910798635281006E-002
 Born           2   4.6817376735960437E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6331052324363555     
 Born           1   2.4096089685509286E-002
 Born           2   4.3856581894522714E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5620049094987873     
 Born           1   2.4096089685508255E-002
 Born           2   4.3856581917758590E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2708380847782879     
 Born           1   2.4096089685507447E-002
 Born           2   4.3856581894288689E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6377328684968351     
 Born           1   2.4910798635292376E-002
 Born           2   4.6817376729350714E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1242302042106598     
 Born           1   2.4096089685484070E-002
 Born           2   4.3856581905909121E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2708380847753382     
 Born           1   2.4096089685504637E-002
 Born           2   4.3856581888845344E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1242301945341113     
 Born           1   2.4910798635297920E-002
 Born           2   4.6817376732822749E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6331052324365687     
 Born           1   2.4096089685512027E-002
 Born           2   4.3856581911966789E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2708380847783438     
 Born           1   2.4096089685504550E-002
 Born           2   4.3856581891622724E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5620049094992616     
 Born           1   2.4096089685531254E-002
 Born           2   4.3856581878699671E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6377328684966472     
 Born           1   2.4910798635296948E-002
 Born           2   4.6817376721280130E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.831618088206682     
 Born           1   1.9934422254992951E-002
 Born           2   2.8626046159089382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1753939110522218     
 Born           1   2.5293102436792798E-002
 Born           2   4.7957763764835978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6499663839827914     
 Born           1   2.4460160212849538E-002
 Born           2   4.4912557474591920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131500803427649     
 Born           1   2.4460160212848157E-002
 Born           2   4.4912557474328689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3046519781045891     
 Born           1   2.4460160212852168E-002
 Born           2   4.4912557470328159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6546856124855420     
 Born           1   2.5293102436797277E-002
 Born           2   4.7957763774949104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0265212957064973     
 Born           1   2.4460160212840726E-002
 Born           2   4.4912557470993182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3046519781016208     
 Born           1   2.4460160212842769E-002
 Born           2   4.4912557468703733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0265212865465543     
 Born           1   2.5293102436800254E-002
 Born           2   4.7957763769040961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6499663839830081     
 Born           1   2.4460160212866650E-002
 Born           2   4.4912557458003993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3046519781046539     
 Born           1   2.4460160212829471E-002
 Born           2   4.4912557476255831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131500803432232     
 Born           1   2.4460160212857546E-002
 Born           2   4.4912557459069967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6546856124853528     
 Born           1   2.5293102436796784E-002
 Born           2   4.7957763784134119E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.56465231725724     
 Born           1   1.9934422254992951E-002
 Born           2   2.8626046159089382E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5401489914038669     
 Born           1   2.5293102436792798E-002
 Born           2   4.7957763764835978E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6499663839827914     
 Born           1   2.4460160212849538E-002
 Born           2   4.4912557474591920E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5131500803427649     
 Born           1   2.4460160212848157E-002
 Born           2   4.4912557474328689E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3046519781045891     
 Born           1   2.4460160212852168E-002
 Born           2   4.4912557470328159E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6546856124855420     
 Born           1   2.5293102436797277E-002
 Born           2   4.7957763774949104E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0265212957064973     
 Born           1   2.4460160212840726E-002
 Born           2   4.4912557470993182E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3046519781016208     
 Born           1   2.4460160212842769E-002
 Born           2   4.4912557468703733E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0265212865465543     
 Born           1   2.5293102436800254E-002
 Born           2   4.7957763769040961E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6499663839830081     
 Born           1   2.4460160212866650E-002
 Born           2   4.4912557458003993E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3046519781046539     
 Born           1   2.4460160212829471E-002
 Born           2   4.4912557476255831E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5131500803432232     
 Born           1   2.4460160212857546E-002
 Born           2   4.4912557459069967E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6546856124853528     
 Born           1   2.5293102436796784E-002
 Born           2   4.7957763784134119E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.805878352382635     
 Born           1   2.0271950043841244E-002
 Born           2   2.9367107095446096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3900510721254991     
 Born           1   2.5754470522163096E-002
 Born           2   4.9305119351101440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6721558871946245     
 Born           1   2.4899921575084704E-002
 Born           2   4.6160658650149156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4626506219826068     
 Born           1   2.4899921575070771E-002
 Born           2   4.6160658640590593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3491399383823461     
 Born           1   2.4899921575088045E-002
 Born           2   4.6160658634326215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6769840723175875     
 Born           1   2.5754470522169021E-002
 Born           2   4.9305119350653868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9255230549757130     
 Born           1   2.4899921575095702E-002
 Born           2   4.6160658623554693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3491399383793246     
 Born           1   2.4899921575083462E-002
 Born           2   4.6160658627448558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9255230463400732     
 Born           1   2.5754470522172654E-002
 Born           2   4.9305119349157323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6721558871948399     
 Born           1   2.4899921575081821E-002
 Born           2   4.6160658648616074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3491399383824056     
 Born           1   2.4899921575086172E-002
 Born           2   4.6160658633411325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4626506219830522     
 Born           1   2.4899921575085485E-002
 Born           2   4.6160658641343381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6769840723173899     
 Born           1   2.5754470522193994E-002
 Born           2   4.9305119345701659E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.61107518277288     
 Born           1   2.0271950043841244E-002
 Born           2   2.9367107095446096E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7476984098226920     
 Born           1   2.5754470522163096E-002
 Born           2   4.9305119351101440E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6721558871946245     
 Born           1   2.4899921575084704E-002
 Born           2   4.6160658650149156E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4626506219826068     
 Born           1   2.4899921575070771E-002
 Born           2   4.6160658640590593E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3491399383823461     
 Born           1   2.4899921575088045E-002
 Born           2   4.6160658634326215E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6769840723175875     
 Born           1   2.5754470522169021E-002
 Born           2   4.9305119350653868E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9255230549757130     
 Born           1   2.4899921575095702E-002
 Born           2   4.6160658623554693E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3491399383793246     
 Born           1   2.4899921575083462E-002
 Born           2   4.6160658627448558E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9255230463400732     
 Born           1   2.5754470522172654E-002
 Born           2   4.9305119349157323E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6721558871948399     
 Born           1   2.4899921575081821E-002
 Born           2   4.6160658648616074E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3491399383824056     
 Born           1   2.4899921575086172E-002
 Born           2   4.6160658633411325E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4626506219830522     
 Born           1   2.4899921575085485E-002
 Born           2   4.6160658641343381E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6769840723173899     
 Born           1   2.5754470522193994E-002
 Born           2   4.9305119345701659E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.809727015162725     
 Born           1   2.0676255926772941E-002
 Born           2   3.0238440068324643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6328698881462138     
 Born           1   2.6304992763695998E-002
 Born           2   5.0885037239064024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7004440115968373     
 Born           1   2.5425045544081950E-002
 Born           2   4.7624649468159235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4106040948217604     
 Born           1   2.5425045544057261E-002
 Born           2   4.7624649475898799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4058446199150918     
 Born           1   2.5425045544076475E-002
 Born           2   4.7624649478114902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7054006329199889     
 Born           1   2.6304992763699644E-002
 Born           2   5.0885037236701635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8214305441062315     
 Born           1   2.5425045544072926E-002
 Born           2   4.7624649466462303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4058446199120134     
 Born           1   2.5425045544064502E-002
 Born           2   4.7624649472197828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8214305359968836     
 Born           1   2.6304992763702545E-002
 Born           2   5.0885037228610350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7004440115970656     
 Born           1   2.5425045544060713E-002
 Born           2   4.7624649484542418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4058446199151531     
 Born           1   2.5425045544063302E-002
 Born           2   4.7624649469975518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4106040948221885     
 Born           1   2.5425045544070310E-002
 Born           2   4.7624649483010759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7054006329197970     
 Born           1   2.6304992763689687E-002
 Born           2   5.0885037228945727E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.09834467434166     
 Born           1   2.0676255926772941E-002
 Born           2   3.0238440068324643E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9816590486429115     
 Born           1   2.6304992763695998E-002
 Born           2   5.0885037239064024E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7004440115968373     
 Born           1   2.5425045544081950E-002
 Born           2   4.7624649468159235E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4106040948217604     
 Born           1   2.5425045544057261E-002
 Born           2   4.7624649475898799E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4058446199150918     
 Born           1   2.5425045544076475E-002
 Born           2   4.7624649478114902E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7054006329199889     
 Born           1   2.6304992763699644E-002
 Born           2   5.0885037236701635E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8214305441062315     
 Born           1   2.5425045544072926E-002
 Born           2   4.7624649466462303E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4058446199120134     
 Born           1   2.5425045544064502E-002
 Born           2   4.7624649472197828E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8214305359968836     
 Born           1   2.6304992763702545E-002
 Born           2   5.0885037228610350E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7004440115970656     
 Born           1   2.5425045544060713E-002
 Born           2   4.7624649484542418E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4058446199151531     
 Born           1   2.5425045544063302E-002
 Born           2   4.7624649469975518E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4106040948221885     
 Born           1   2.5425045544070310E-002
 Born           2   4.7624649483010759E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7054006329197970     
 Born           1   2.6304992763689687E-002
 Born           2   5.0885037228945727E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.020363254693240     
 Born           1   2.1153679469892158E-002
 Born           2   3.1253162207536852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8980649308937725     
 Born           1   2.6953487862945196E-002
 Born           2   5.2721695184107348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7354247416669510     
 Born           1   2.6043961576649562E-002
 Born           2   4.9326936143920793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3742837694716235     
 Born           1   2.6043961576651453E-002
 Born           2   4.9326936165260250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4759558909956620     
 Born           1   2.6043961576648952E-002
 Born           2   4.9326936168645787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7405311782975761     
 Born           1   2.6953487862946830E-002
 Born           2   5.2721695190299619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7446183948806713     
 Born           1   2.6043961576636875E-002
 Born           2   4.9326936162713188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4759558909925330     
 Born           1   2.6043961576643019E-002
 Born           2   4.9326936164170973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7446904078597614     
 Born           1   2.6953487862955504E-002
 Born           2   5.2721695176809746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7354247416671735     
 Born           1   2.6043961576653389E-002
 Born           2   4.9326936161919322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4759558909957207     
 Born           1   2.6043961576629290E-002
 Born           2   4.9326936154318915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3742837694714010     
 Born           1   2.6043961576664814E-002
 Born           2   4.9326936139553146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7405311782973762     
 Born           1   2.6953487862955903E-002
 Born           2   5.2721695180577518E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.19800894357149     
 Born           1   2.1153679469892158E-002
 Born           2   3.1253162207536852E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2355477832727884     
 Born           1   2.6953487862945196E-002
 Born           2   5.2721695184107348E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7354247416669510     
 Born           1   2.6043961576649562E-002
 Born           2   4.9326936143920793E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3742837694716235     
 Born           1   2.6043961576651453E-002
 Born           2   4.9326936165260250E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4759558909956620     
 Born           1   2.6043961576648952E-002
 Born           2   4.9326936168645787E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7405311782975761     
 Born           1   2.6953487862946830E-002
 Born           2   5.2721695190299619E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7446183948806713     
 Born           1   2.6043961576636875E-002
 Born           2   4.9326936162713188E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4759558909925330     
 Born           1   2.6043961576643019E-002
 Born           2   4.9326936164170973E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7446904078597614     
 Born           1   2.6953487862955504E-002
 Born           2   5.2721695176809746E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7354247416671735     
 Born           1   2.6043961576653389E-002
 Born           2   4.9326936161919322E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4759558909957207     
 Born           1   2.6043961576629290E-002
 Born           2   4.9326936154318915E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3742837694714010     
 Born           1   2.6043961576664814E-002
 Born           2   4.9326936139553146E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7405311782973762     
 Born           1   2.6953487862955903E-002
 Born           2   5.2721695180577518E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.591795157246278     
 Born           1   2.1707706171116437E-002
 Born           2   3.2420580563639939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1716812121661722     
 Born           1   2.7705476580151937E-002
 Born           2   5.4833600084222773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7773274967561576     
 Born           1   2.6761902596938645E-002
 Born           2   5.1284594382073520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4107388791606290     
 Born           1   2.6761902596932279E-002
 Born           2   5.1284594378814951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5599338688085203     
 Born           1   2.6761902596951024E-002
 Born           2   5.1284594387818918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7826064065208493     
 Born           1   2.7705476580159594E-002
 Born           2   5.4833600082813493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8174007543598716     
 Born           1   2.6761902596926526E-002
 Born           2   5.1284594405013747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5599338688053201     
 Born           1   2.6761902596932216E-002
 Born           2   5.1284594381368382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8174755111201408     
 Born           1   2.7705476580163625E-002
 Born           2   5.4833600079296117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7773274967563877     
 Born           1   2.6761902596935193E-002
 Born           2   5.1284594398495680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5599338688085771     
 Born           1   2.6761902596913526E-002
 Born           2   5.1284594397666570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4107388791603896     
 Born           1   2.6761902596929964E-002
 Born           2   5.1284594397044123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7826064065206473     
 Born           1   2.7705476580148450E-002
 Born           2   5.4833600088681608E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.94919653268562     
 Born           1   2.1707706171116437E-002
 Born           2   3.2420580563639939E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4944961829793550     
 Born           1   2.7705476580151937E-002
 Born           2   5.4833600084222773E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7773274967561576     
 Born           1   2.6761902596938645E-002
 Born           2   5.1284594382073520E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4107388791606290     
 Born           1   2.6761902596932279E-002
 Born           2   5.1284594378814951E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5599338688085203     
 Born           1   2.6761902596951024E-002
 Born           2   5.1284594387818918E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7826064065208493     
 Born           1   2.7705476580159594E-002
 Born           2   5.4833600082813493E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8174007543598716     
 Born           1   2.6761902596926526E-002
 Born           2   5.1284594405013747E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5599338688053201     
 Born           1   2.6761902596932216E-002
 Born           2   5.1284594381368382E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8174755111201408     
 Born           1   2.7705476580163625E-002
 Born           2   5.4833600079296117E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7773274967563877     
 Born           1   2.6761902596935193E-002
 Born           2   5.1284594398495680E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5599338688085771     
 Born           1   2.6761902596913526E-002
 Born           2   5.1284594397666570E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4107388791603896     
 Born           1   2.6761902596929964E-002
 Born           2   5.1284594397044123E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7826064065206473     
 Born           1   2.7705476580148450E-002
 Born           2   5.4833600088681608E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.828885900223366     
 Born           1   2.2336282734785818E-002
 Born           2   3.3741787132728457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4282195806006541     
 Born           1   2.8559905167005139E-002
 Born           2   5.7226414514667556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8257267839478217     
 Born           1   2.7577749753218164E-002
 Born           2   5.3502680899239244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4528422694997105     
 Born           1   2.7577749753192007E-002
 Born           2   5.3502680901229792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6569275610374152     
 Born           1   2.7577749753227264E-002
 Born           2   5.3502680894403540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8312008184779809     
 Born           1   2.8559905166982220E-002
 Born           2   5.7226414523375976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9014629011334323     
 Born           1   2.7577749753213351E-002
 Born           2   5.3502680900165058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6569275610341370     
 Born           1   2.7577749753214066E-002
 Born           2   5.3502680899783676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9015407565234801     
 Born           1   2.8559905166998849E-002
 Born           2   5.7226414515862062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8257267839480567     
 Born           1   2.7577749753213601E-002
 Born           2   5.3502680894093519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6569275610374756     
 Born           1   2.7577749753204407E-002
 Born           2   5.3502680904797332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4528422694994574     
 Born           1   2.7577749753206638E-002
 Born           2   5.3502680897317943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8312008184777664     
 Born           1   2.8559905166983292E-002
 Born           2   5.7226414514465352E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.18973790298514     
 Born           1   2.2336282734785818E-002
 Born           2   3.3741787132728457E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7319912649224589     
 Born           1   2.8559905167005139E-002
 Born           2   5.7226414514667556E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8257267839478217     
 Born           1   2.7577749753218164E-002
 Born           2   5.3502680899239244E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4528422694997105     
 Born           1   2.7577749753192007E-002
 Born           2   5.3502680901229792E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6569275610374152     
 Born           1   2.7577749753227264E-002
 Born           2   5.3502680894403540E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8312008184779809     
 Born           1   2.8559905166982220E-002
 Born           2   5.7226414523375976E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9014629011334323     
 Born           1   2.7577749753213351E-002
 Born           2   5.3502680900165058E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6569275610341370     
 Born           1   2.7577749753214066E-002
 Born           2   5.3502680899783676E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9015407565234801     
 Born           1   2.8559905166998849E-002
 Born           2   5.7226414515862062E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8257267839480567     
 Born           1   2.7577749753213601E-002
 Born           2   5.3502680894093519E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6569275610374756     
 Born           1   2.7577749753204407E-002
 Born           2   5.3502680904797332E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4528422694994574     
 Born           1   2.7577749753206638E-002
 Born           2   5.3502680897317943E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8312008184777664     
 Born           1   2.8559905166983292E-002
 Born           2   5.7226414514465352E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.305997163980720     
 Born           1   2.3027845848386148E-002
 Born           2   3.5202902821836177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6305064506279594     
 Born           1   2.9504250314594263E-002
 Born           2   5.9881821445271340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8791281912449769     
 Born           1   2.8479324308409621E-002
 Born           2   5.5963862419868022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4992972694824545     
 Born           1   2.8479324308403851E-002
 Born           2   5.5963862429525363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7639458464486166     
 Born           1   2.8479324308384277E-002
 Born           2   5.5963862428179001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8848177052631940     
 Born           1   2.9504250314587869E-002
 Born           2   5.9881821443173517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9942133450926836     
 Born           1   2.8479324308378864E-002
 Born           2   5.5963862422105029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7639458464452540     
 Born           1   2.8479324308376554E-002
 Born           2   5.5963862424103444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9942946232118333     
 Born           1   2.9504250314593881E-002
 Born           2   5.9881821438431359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8791281912452216     
 Born           1   2.8479324308409971E-002
 Born           2   5.5963862434139070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7639458464486832     
 Born           1   2.8479324308369955E-002
 Born           2   5.5963862420789580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4992972694821813     
 Born           1   2.8479324308393453E-002
 Born           2   5.5963862435232651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8848177052629818     
 Born           1   2.9504250314574491E-002
 Born           2   5.9881821438647962E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.46865750649658     
 Born           1   2.3027845848386148E-002
 Born           2   3.5202902821836177E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9100841131406492     
 Born           1   2.9504250314594263E-002
 Born           2   5.9881821445271340E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8791281912449769     
 Born           1   2.8479324308409621E-002
 Born           2   5.5963862419868022E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4992972694824545     
 Born           1   2.8479324308403851E-002
 Born           2   5.5963862429525363E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7639458464486166     
 Born           1   2.8479324308384277E-002
 Born           2   5.5963862428179001E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8848177052631940     
 Born           1   2.9504250314587869E-002
 Born           2   5.9881821443173517E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9942133450926836     
 Born           1   2.8479324308378864E-002
 Born           2   5.5963862422105029E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7639458464452540     
 Born           1   2.8479324308376554E-002
 Born           2   5.5963862424103444E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9942946232118333     
 Born           1   2.9504250314593881E-002
 Born           2   5.9881821438431359E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8791281912452216     
 Born           1   2.8479324308409971E-002
 Born           2   5.5963862434139070E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7639458464486832     
 Born           1   2.8479324308369955E-002
 Born           2   5.5963862420789580E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4992972694821813     
 Born           1   2.8479324308393453E-002
 Born           2   5.5963862435232651E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8848177052629818     
 Born           1   2.9504250314574491E-002
 Born           2   5.9881821438647962E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.675734957796003     
 Born           1   2.3756156218095039E-002
 Born           2   3.6765891019085308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2705783483872892     
 Born           1   3.0508042955729099E-002
 Born           2   6.2742119893157105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9344522800381041     
 Born           1   2.9437167715116161E-002
 Born           2   5.8614086548486651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5474308279430837     
 Born           1   2.9437167715119641E-002
 Born           2   5.8614086529637051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8748239066624963     
 Born           1   2.9437167715137300E-002
 Born           2   5.8614086534125878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9403716874535331     
 Born           1   3.0508042955725522E-002
 Born           2   6.2742119881050091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0903106275880532     
 Born           1   2.9437167715132453E-002
 Born           2   5.8614086541364479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8748239066590306     
 Born           1   2.9437167715127961E-002
 Born           2   5.8614086533795217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0903955680146851     
 Born           1   3.0508042955726546E-002
 Born           2   6.2742119886677358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9344522800383532     
 Born           1   2.9437167715132398E-002
 Born           2   5.8614086528481569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8748239066625594     
 Born           1   2.9437167715114503E-002
 Born           2   5.8614086554866652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5474308279427955     
 Born           1   2.9437167715142553E-002
 Born           2   5.8614086533201684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9403716874533168     
 Born           1   3.0508042955722570E-002
 Born           2   6.2742119893523335E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.95627209633153     
 Born           1   2.3756156218095039E-002
 Born           2   3.6765891019085308E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2705783483872892     
 Born           1   3.0508042955729099E-002
 Born           2   6.2742119893157105E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9344522800381041     
 Born           1   2.9437167715116161E-002
 Born           2   5.8614086548486651E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5474308279430837     
 Born           1   2.9437167715119641E-002
 Born           2   5.8614086529637051E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8748239066624963     
 Born           1   2.9437167715137300E-002
 Born           2   5.8614086534125878E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9403716874535331     
 Born           1   3.0508042955725522E-002
 Born           2   6.2742119881050091E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0903106275880532     
 Born           1   2.9437167715132453E-002
 Born           2   5.8614086541364479E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8748239066590306     
 Born           1   2.9437167715127961E-002
 Born           2   5.8614086533795217E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0903955680146851     
 Born           1   3.0508042955726546E-002
 Born           2   6.2742119886677358E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9344522800383532     
 Born           1   2.9437167715132398E-002
 Born           2   5.8614086528481569E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8748239066625594     
 Born           1   2.9437167715114503E-002
 Born           2   5.8614086554866652E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5474308279427955     
 Born           1   2.9437167715142553E-002
 Born           2   5.8614086533201684E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9403716874533168     
 Born           1   3.0508042955722570E-002
 Born           2   6.2742119893523335E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.682357899416914     
 Born           1   2.4475069148023464E-002
 Born           2   3.8358500518609578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.0426230300246271     
 Born           1   3.1516045156590435E-002
 Born           2   6.5692753514607691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9865490551481630     
 Born           1   3.0398004678895949E-002
 Born           2   6.1346359004392124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5927715810967191     
 Born           1   3.0398004678869339E-002
 Born           2   6.1346358999712125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9792506982615219     
 Born           1   3.0398004678881079E-002
 Born           2   6.1346359015910146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9927017171148105     
 Born           1   3.1516045156592815E-002
 Born           2   6.5692753508730123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1808205565906844     
 Born           1   3.0398004678872922E-002
 Born           2   6.1346359008337265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9792506982579736     
 Born           1   3.0398004678865768E-002
 Born           2   6.1346359009438299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1809092380067154     
 Born           1   3.1516045156597575E-002
 Born           2   6.5692753517479987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9865490551484188     
 Born           1   3.0398004678887744E-002
 Born           2   6.1346358999261164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9792506982616000     
 Born           1   3.0398004678880573E-002
 Born           2   6.1346359002475702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5927715810964038     
 Born           1   3.0398004678888989E-002
 Born           2   6.1346359005465863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9927017171145862     
 Born           1   3.1516045156600420E-002
 Born           2   6.5692753522499626E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.40147651340828     
 Born           1   2.4475069148023464E-002
 Born           2   3.8358500518609578E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.0426230300246271     
 Born           1   3.1516045156590435E-002
 Born           2   6.5692753514607691E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9865490551481630     
 Born           1   3.0398004678895949E-002
 Born           2   6.1346359004392124E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5927715810967191     
 Born           1   3.0398004678869339E-002
 Born           2   6.1346358999712125E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9792506982615219     
 Born           1   3.0398004678881079E-002
 Born           2   6.1346359015910146E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9927017171148105     
 Born           1   3.1516045156592815E-002
 Born           2   6.5692753508730123E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1808205565906844     
 Born           1   3.0398004678872922E-002
 Born           2   6.1346359008337265E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9792506982579736     
 Born           1   3.0398004678865768E-002
 Born           2   6.1346359009438299E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1809092380067154     
 Born           1   3.1516045156597575E-002
 Born           2   6.5692753517479987E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9865490551484188     
 Born           1   3.0398004678887744E-002
 Born           2   6.1346358999261164E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9792506982616000     
 Born           1   3.0398004678880573E-002
 Born           2   6.1346359002475702E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5927715810964038     
 Born           1   3.0398004678888989E-002
 Born           2   6.1346359005465863E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9927017171145862     
 Born           1   3.1516045156600420E-002
 Born           2   6.5692753522499626E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.821149158127021     
 Born           1   2.5116311199873280E-002
 Born           2   3.9868196381861136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8324239575942762     
 Born           1   3.2444620124010892E-002
 Born           2   6.8550210447483143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0280708063235111     
 Born           1   3.1281301796586107E-002
 Born           2   6.3989569775608259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6289389079227892     
 Born           1   3.1281301796569558E-002
 Born           2   6.3989569771920115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0625137586870084     
 Born           1   3.1281301796588418E-002
 Born           2   6.3989569771303773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0344430421020694     
 Born           1   3.2444620124029211E-002
 Born           2   6.8550210441759910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2529949453391298     
 Born           1   3.1281301796568566E-002
 Born           2   6.3989569779863075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0625137586833766     
 Born           1   3.1281301796565575E-002
 Born           2   6.3989569765817114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2530871946753859     
 Born           1   3.2444620124028670E-002
 Born           2   6.8550210447945650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0280708063237705     
 Born           1   3.1281301796587363E-002
 Born           2   6.3989569771061752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0625137586870830     
 Born           1   3.1281301796554729E-002
 Born           2   6.3989569777094389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6289389079224526     
 Born           1   3.1281301796582978E-002
 Born           2   6.3989569771968240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0344430421018447     
 Born           1   3.2444620124020752E-002
 Born           2   6.8550210446704672E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.22546570054760     
 Born           1   2.5116311199873280E-002
 Born           2   3.9868196381861136E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8324239575942762     
 Born           1   3.2444620124010892E-002
 Born           2   6.8550210447483143E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0280708063235111     
 Born           1   3.1281301796586107E-002
 Born           2   6.3989569775608259E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6289389079227892     
 Born           1   3.1281301796569558E-002
 Born           2   6.3989569771920115E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0625137586870084     
 Born           1   3.1281301796588418E-002
 Born           2   6.3989569771303773E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0344430421020694     
 Born           1   3.2444620124029211E-002
 Born           2   6.8550210441759910E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2529949453391298     
 Born           1   3.1281301796568566E-002
 Born           2   6.3989569779863075E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0625137586833766     
 Born           1   3.1281301796565575E-002
 Born           2   6.3989569765817114E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2530871946753859     
 Born           1   3.2444620124028670E-002
 Born           2   6.8550210447945650E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0280708063237705     
 Born           1   3.1281301796587363E-002
 Born           2   6.3989569771061752E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0625137586870830     
 Born           1   3.1281301796554729E-002
 Born           2   6.3989569777094389E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6289389079224526     
 Born           1   3.1281301796582978E-002
 Born           2   6.3989569771968240E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0344430421018447     
 Born           1   3.2444620124020752E-002
 Born           2   6.8550210446704672E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.304437907775124     
 Born           1   2.5595410043561258E-002
 Born           2   4.1148903415658213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5685536133977092     
 Born           1   3.3187497925280064E-002
 Born           2   7.1069458302773573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0502244669029714     
 Born           1   3.1984886944601582E-002
 Born           2   6.6315558908980164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6482955875515897     
 Born           1   3.1984886944598480E-002
 Born           2   6.6315558910716636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1070049134368922     
 Born           1   3.1984886944610415E-002
 Born           2   6.6315558927335341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0567805544663242     
 Born           1   3.3187497925287239E-002
 Born           2   7.1069458294381347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2915761071957226     
 Born           1   3.1984886944595864E-002
 Born           2   6.6315558924315201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1070049134332054     
 Born           1   3.1984886944580633E-002
 Born           2   6.6315558924462341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2916714214629899     
 Born           1   3.3187497925276005E-002
 Born           2   7.1069458301598840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0502244669032281     
 Born           1   3.1984886944606619E-002
 Born           2   6.6315558915615793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1070049134369668     
 Born           1   3.1984886944592471E-002
 Born           2   6.6315558930354763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6482955875512357     
 Born           1   3.1984886944597800E-002
 Born           2   6.6315558929539958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0567805544660955     
 Born           1   3.3187497925272043E-002
 Born           2   7.1069458312840011E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.85247454231444     
 Born           1   2.5595410043561258E-002
 Born           2   4.1148903415658213E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5685536133977092     
 Born           1   3.3187497925280064E-002
 Born           2   7.1069458302773573E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0502244669029714     
 Born           1   3.1984886944601582E-002
 Born           2   6.6315558908980164E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6482955875515897     
 Born           1   3.1984886944598480E-002
 Born           2   6.6315558910716636E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.1070049134368922     
 Born           1   3.1984886944610415E-002
 Born           2   6.6315558927335341E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0567805544663242     
 Born           1   3.3187497925287239E-002
 Born           2   7.1069458294381347E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2915761071957226     
 Born           1   3.1984886944595864E-002
 Born           2   6.6315558924315201E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.1070049134332054     
 Born           1   3.1984886944580633E-002
 Born           2   6.6315558924462341E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2916714214629899     
 Born           1   3.3187497925276005E-002
 Born           2   7.1069458301598840E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0502244669032281     
 Born           1   3.1984886944606619E-002
 Born           2   6.6315558915615793E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.1070049134369668     
 Born           1   3.1984886944592471E-002
 Born           2   6.6315558930354763E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6482955875512357     
 Born           1   3.1984886944597800E-002
 Born           2   6.6315558929539958E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0567805544660955     
 Born           1   3.3187497925272043E-002
 Born           2   7.1069458312840011E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   64.141482288036912     
 Born           1   2.5830275898711789E-002
 Born           2   4.2049355495435291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.163867835483359     
 Born           1   3.3636947048530028E-002
 Born           2   7.2986362338722390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0448275331401544     
 Born           1   3.2405387601485099E-002
 Born           2   6.8078767881907211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6437325723151699     
 Born           1   3.2405387601456885E-002
 Born           2   6.8078767880651284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0963362691857794     
 Born           1   3.2405387601465600E-002
 Born           2   6.8078767891395104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0515088641422468     
 Born           1   3.3636947048528189E-002
 Born           2   7.2986362339875805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2823631638478030     
 Born           1   3.2405387601458266E-002
 Born           2   6.8078767891427671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0963362691820704     
 Born           1   3.2405387601453603E-002
 Born           2   6.8078767885914937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2824606917892121     
 Born           1   3.3636947048520743E-002
 Born           2   7.2986362354744797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0448275331404071     
 Born           1   3.2405387601463290E-002
 Born           2   6.8078767894276616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0963362691858540     
 Born           1   3.2405387601454796E-002
 Born           2   6.8078767892251285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6437325723147920     
 Born           1   3.2405387601475738E-002
 Born           2   6.8078767883499280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0515088641420278     
 Born           1   3.3636947048516053E-002
 Born           2   7.2986362345868800E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.29906377179168     
 Born           1   2.5830275898711789E-002
 Born           2   4.2049355495435291E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.163867835483359     
 Born           1   3.3636947048530028E-002
 Born           2   7.2986362338722390E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0448275331401544     
 Born           1   3.2405387601485099E-002
 Born           2   6.8078767881907211E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6437325723151699     
 Born           1   3.2405387601456885E-002
 Born           2   6.8078767880651284E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0963362691857794     
 Born           1   3.2405387601465600E-002
 Born           2   6.8078767891395104E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0515088641422468     
 Born           1   3.3636947048528189E-002
 Born           2   7.2986362339875805E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2823631638478030     
 Born           1   3.2405387601458266E-002
 Born           2   6.8078767891427671E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0963362691820704     
 Born           1   3.2405387601453603E-002
 Born           2   6.8078767885914937E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2824606917892121     
 Born           1   3.3636947048520743E-002
 Born           2   7.2986362354744797E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0448275331404071     
 Born           1   3.2405387601463290E-002
 Born           2   6.8078767894276616E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0963362691858540     
 Born           1   3.2405387601454796E-002
 Born           2   6.8078767892251285E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6437325723147920     
 Born           1   3.2405387601475738E-002
 Born           2   6.8078767883499280E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0515088641420278     
 Born           1   3.3636947048516053E-002
 Born           2   7.2986362345868800E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.389817740147393     
 Born           1   2.5769886911115571E-002
 Born           2   4.2461019583216422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.542270924930008     
 Born           1   3.3718707953432105E-002
 Born           2   7.4095124684563551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0073509468606781     
 Born           1   3.2471858345202512E-002
 Born           2   6.9088421365751847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6113114261763521     
 Born           1   3.2471858345200874E-002
 Born           2   6.9088421350985921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0214330957966284     
 Born           1   3.2471858345212989E-002
 Born           2   6.9088421351732232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0140822982940456     
 Born           1   3.3718707953430155E-002
 Born           2   7.4095124682314333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2174914718062375     
 Born           1   3.2471858345192062E-002
 Born           2   6.9088421358767118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0214330957929310     
 Born           1   3.2471858345205246E-002
 Born           2   6.9088421364147675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2175901008510452     
 Born           1   3.3718707953433971E-002
 Born           2   7.4095124681850268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0073509468609174     
 Born           1   3.2471858345214280E-002
 Born           2   6.9088421361260553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0214330957967022     
 Born           1   3.2471858345187767E-002
 Born           2   6.9088421363984869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6113114261759596     
 Born           1   3.2471858345201041E-002
 Born           2   6.9088421371480825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0140822982938307     
 Born           1   3.3718707953423403E-002
 Born           2   7.4095124690718526E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   786.82777485463509     
 Born           1   2.5769886911115571E-002
 Born           2   4.2461019583216422E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.542270924930008     
 Born           1   3.3718707953432105E-002
 Born           2   7.4095124684563551E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0073509468606781     
 Born           1   3.2471858345202512E-002
 Born           2   6.9088421365751847E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6113114261763521     
 Born           1   3.2471858345200874E-002
 Born           2   6.9088421350985921E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0214330957966284     
 Born           1   3.2471858345212989E-002
 Born           2   6.9088421351732232E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0140822982940456     
 Born           1   3.3718707953430155E-002
 Born           2   7.4095124682314333E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2174914718062375     
 Born           1   3.2471858345192062E-002
 Born           2   6.9088421358767118E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0214330957929310     
 Born           1   3.2471858345205246E-002
 Born           2   6.9088421364147675E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2175901008510452     
 Born           1   3.3718707953433971E-002
 Born           2   7.4095124681850268E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0073509468609174     
 Born           1   3.2471858345214280E-002
 Born           2   6.9088421361260553E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0214330957967022     
 Born           1   3.2471858345187767E-002
 Born           2   6.9088421363984869E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6113114261759596     
 Born           1   3.2471858345201041E-002
 Born           2   6.9088421371480825E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0140822982938307     
 Born           1   3.3718707953423403E-002
 Born           2   7.4095124690718526E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.481743392775428     
 Born           1   2.5419208217204177E-002
 Born           2   4.2363951009130319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.670562472719450     
 Born           1   3.3425233859440052E-002
 Born           2   7.4329099619920182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9394784573680246     
 Born           1   3.2177686750867816E-002
 Born           2   6.9283677712355846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5524878115372145     
 Born           1   3.2177686750836480E-002
 Born           2   6.9283677712428488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8856595810608967     
 Born           1   3.2177686750862071E-002
 Born           2   6.9283677712515265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9461812942895733     
 Born           1   3.3425233859439019E-002
 Born           2   7.4329099621989639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0998743107748314     
 Born           1   3.2177686750838007E-002
 Born           2   6.9283677717178201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8856595810572561     
 Born           1   3.2177686750838520E-002
 Born           2   6.9283677714161964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0999728606377017     
 Born           1   3.3425233859429887E-002
 Born           2   7.4329099618910681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9394784573682591     
 Born           1   3.2177686750849047E-002
 Born           2   6.9283677722397456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8856595810609678     
 Born           1   3.2177686750849602E-002
 Born           2   6.9283677707667824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5524878115368081     
 Born           1   3.2177686750869454E-002
 Born           2   6.9283677716120033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9461812942893699     
 Born           1   3.3425233859446145E-002
 Born           2   7.4329099609120430E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.24955903146099     
 Born           1   2.5419208217204177E-002
 Born           2   4.2363951009130319E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.670562472719450     
 Born           1   3.3425233859440052E-002
 Born           2   7.4329099619920182E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9394784573680246     
 Born           1   3.2177686750867816E-002
 Born           2   6.9283677712355846E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5524878115372145     
 Born           1   3.2177686750836480E-002
 Born           2   6.9283677712428488E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8856595810608967     
 Born           1   3.2177686750862071E-002
 Born           2   6.9283677712515265E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9461812942895733     
 Born           1   3.3425233859439019E-002
 Born           2   7.4329099621989639E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0998743107748314     
 Born           1   3.2177686750838007E-002
 Born           2   6.9283677717178201E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8856595810572561     
 Born           1   3.2177686750838520E-002
 Born           2   6.9283677714161964E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0999728606377017     
 Born           1   3.3425233859429887E-002
 Born           2   7.4329099618910681E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9394784573682591     
 Born           1   3.2177686750849047E-002
 Born           2   6.9283677722397456E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8856595810609678     
 Born           1   3.2177686750849602E-002
 Born           2   6.9283677707667824E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5524878115368081     
 Born           1   3.2177686750869454E-002
 Born           2   6.9283677716120033E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9461812942893699     
 Born           1   3.3425233859446145E-002
 Born           2   7.4329099609120430E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.471436224009949     
 Born           1   2.4843111152153617E-002
 Born           2   4.1840415451949656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.573800563571654     
 Born           1   3.2825468877749397E-002
 Born           2   7.3794606350267514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8493846961672524     
 Born           1   3.1589848768697824E-002
 Born           2   6.8764842780493391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4743545757980576     
 Born           1   3.1589848768698060E-002
 Born           2   6.8764842765373676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7053774210770030     
 Born           1   3.1589848768715754E-002
 Born           2   6.8764842777755767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8559929155918353     
 Born           1   3.2825468877748960E-002
 Born           2   7.3794606349370431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9436873588480266     
 Born           1   3.1589848768700010E-002
 Born           2   6.8764842774430464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7053774210734458     
 Born           1   3.1589848768696520E-002
 Born           2   6.8764842768480810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9437848157323927     
 Born           1   3.2825468877753561E-002
 Born           2   7.3794606346314824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8493846961674767     
 Born           1   3.1589848768715012E-002
 Born           2   6.8764842763669419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7053774210770802     
 Born           1   3.1589848768694195E-002
 Born           2   6.8764842770976372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4743545757976464     
 Born           1   3.1589848768690067E-002
 Born           2   6.8764842780960560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8559929155916475     
 Born           1   3.2825468877751555E-002
 Born           2   7.3794606356942540E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   706.55877664764091     
 Born           1   2.4843111152153617E-002
 Born           2   4.1840415451949656E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.573800563571654     
 Born           1   3.2825468877749397E-002
 Born           2   7.3794606350267514E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8493846961672524     
 Born           1   3.1589848768697824E-002
 Born           2   6.8764842780493391E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4743545757980576     
 Born           1   3.1589848768698060E-002
 Born           2   6.8764842765373676E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7053774210770030     
 Born           1   3.1589848768715754E-002
 Born           2   6.8764842777755767E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8559929155918353     
 Born           1   3.2825468877748960E-002
 Born           2   7.3794606349370431E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9436873588480266     
 Born           1   3.1589848768700010E-002
 Born           2   6.8764842774430464E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7053774210734458     
 Born           1   3.1589848768696520E-002
 Born           2   6.8764842768480810E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9437848157323927     
 Born           1   3.2825468877753561E-002
 Born           2   7.3794606346314824E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8493846961674767     
 Born           1   3.1589848768715012E-002
 Born           2   6.8764842763669419E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7053774210770802     
 Born           1   3.1589848768694195E-002
 Born           2   6.8764842770976372E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4743545757976464     
 Born           1   3.1589848768690067E-002
 Born           2   6.8764842780960560E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8559929155916475     
 Born           1   3.2825468877751555E-002
 Born           2   7.3794606356942540E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.980716512603991     
 Born           1   2.4145506736867356E-002
 Born           2   4.1046017681503735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.322630881786242     
 Born           1   3.2043225960989852E-002
 Born           2   7.2733581527298114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7493504572873273     
 Born           1   3.0827957251116270E-002
 Born           2   6.7758290755105523E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3875722711471057     
 Born           1   3.0827957251101011E-002
 Born           2   6.7758290755481754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5051723745335623     
 Born           1   3.0827957251109605E-002
 Born           2   6.7758290763570038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7558221259213522     
 Born           1   3.2043225960991489E-002
 Born           2   7.2733581530545787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7702329412971691     
 Born           1   3.0827957251095293E-002
 Born           2   6.7758290763957274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5051723745301118     
 Born           1   3.0827957251102829E-002
 Born           2   6.7758290753050458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7703286368102127     
 Born           1   3.2043225961002723E-002
 Born           2   7.2733581512108469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7493504572875311     
 Born           1   3.0827957251115704E-002
 Born           2   6.7758290755726215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5051723745336361     
 Born           1   3.0827957251099769E-002
 Born           2   6.7758290762967195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3875722711466896     
 Born           1   3.0827957251111270E-002
 Born           2   6.7758290753946917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7558221259211804     
 Born           1   3.2043225960996943E-002
 Born           2   7.2733581524758153E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   668.06460396483908     
 Born           1   2.4145506736867356E-002
 Born           2   4.1046017681503735E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.322630881786242     
 Born           1   3.2043225960989852E-002
 Born           2   7.2733581527298114E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7493504572873273     
 Born           1   3.0827957251116270E-002
 Born           2   6.7758290755105523E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3875722711471057     
 Born           1   3.0827957251101011E-002
 Born           2   6.7758290755481754E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5051723745335623     
 Born           1   3.0827957251109605E-002
 Born           2   6.7758290763570038E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7558221259213522     
 Born           1   3.2043225960991489E-002
 Born           2   7.2733581530545787E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7702329412971691     
 Born           1   3.0827957251095293E-002
 Born           2   6.7758290763957274E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5051723745301118     
 Born           1   3.0827957251102829E-002
 Born           2   6.7758290753050458E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7703286368102127     
 Born           1   3.2043225961002723E-002
 Born           2   7.2733581512108469E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7493504572875311     
 Born           1   3.0827957251115704E-002
 Born           2   6.7758290755726215E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5051723745336361     
 Born           1   3.0827957251099769E-002
 Born           2   6.7758290762967195E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3875722711466896     
 Born           1   3.0827957251111270E-002
 Born           2   6.7758290753946917E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7558221259211804     
 Born           1   3.2043225960996943E-002
 Born           2   7.2733581524758153E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.899627130258622     
 Born           1   2.3437960281076062E-002
 Born           2   4.0159114359754542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.011146696576651     
 Born           1   3.1218941953459783E-002
 Born           2   7.1442392505270159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6522616580115126     
 Born           1   3.0027398893246997E-002
 Born           2   6.6540693449627605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033293321069208     
 Born           1   3.0027398893217705E-002
 Born           2   6.6540693463723317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3108445295853519     
 Born           1   3.0027398893247213E-002
 Born           2   6.6540693461806556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6585830954746092     
 Born           1   3.1218941953462160E-002
 Born           2   7.1442392506294039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6018662744108481     
 Born           1   3.0027398893226111E-002
 Born           2   6.6540693465890908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3108445295819999     
 Born           1   3.0027398893216917E-002
 Born           2   6.6540693470814081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6019599526793060     
 Born           1   3.1218941953458854E-002
 Born           2   7.1442392510434079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6522616580117049     
 Born           1   3.0027398893231645E-002
 Born           2   6.6540693468122535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3108445295854185     
 Born           1   3.0027398893229671E-002
 Born           2   6.6540693459013801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3033293321065007     
 Born           1   3.0027398893243712E-002
 Born           2   6.6540693456875700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6585830954744454     
 Born           1   3.1218941953460953E-002
 Born           2   7.1442392511601521E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   634.55545470689890     
 Born           1   2.3437960281076062E-002
 Born           2   4.0159114359754542E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.011146696576651     
 Born           1   3.1218941953459783E-002
 Born           2   7.1442392505270159E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6522616580115126     
 Born           1   3.0027398893246997E-002
 Born           2   6.6540693449627605E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3033293321069208     
 Born           1   3.0027398893217705E-002
 Born           2   6.6540693463723317E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3108445295853519     
 Born           1   3.0027398893247213E-002
 Born           2   6.6540693461806556E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6585830954746092     
 Born           1   3.1218941953462160E-002
 Born           2   7.1442392506294039E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6018662744108481     
 Born           1   3.0027398893226111E-002
 Born           2   6.6540693465890908E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3108445295819999     
 Born           1   3.0027398893216917E-002
 Born           2   6.6540693470814081E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6019599526793060     
 Born           1   3.1218941953458854E-002
 Born           2   7.1442392510434079E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6522616580117049     
 Born           1   3.0027398893231645E-002
 Born           2   6.6540693468122535E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3108445295854185     
 Born           1   3.0027398893229671E-002
 Born           2   6.6540693459013801E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3033293321065007     
 Born           1   3.0027398893243712E-002
 Born           2   6.6540693456875700E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6585830954744454     
 Born           1   3.1218941953460953E-002
 Born           2   7.1442392511601521E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   38.056895480182831     
 Born           1   2.2815486026565125E-002
 Born           2   3.9338290821445134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7076923700627731     
 Born           1   3.0477092885537359E-002
 Born           2   7.0196221745484947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5689349936664572     
 Born           1   2.9308010324757484E-002
 Born           2   6.5368615335165053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2310192080280751     
 Born           1   2.9308010324738239E-002
 Born           2   6.5368615338697166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1440528379988297     
 Born           1   2.9308010324755992E-002
 Born           2   6.5368615345919539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5751180802415337     
 Born           1   3.0477092885533241E-002
 Born           2   7.0196221748066649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4573548421877867     
 Born           1   2.9308010324739335E-002
 Born           2   6.5368615337760334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1440528379955737     
 Born           1   2.9308010324738495E-002
 Born           2   6.5368615339986445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4574466255464191     
 Born           1   3.0477092885534244E-002
 Born           2   7.0196221740897674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5689349936666370     
 Born           1   2.9308010324757317E-002
 Born           2   6.5368615341207108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1440528379988919     
 Born           1   2.9308010324748668E-002
 Born           2   6.5368615333327547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2310192080276612     
 Born           1   2.9308010324750854E-002
 Born           2   6.5368615341134412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5751180802413711     
 Born           1   3.0477092885534213E-002
 Born           2   7.0196221739963200E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   607.90172338310992     
 Born           1   2.2815486026565125E-002
 Born           2   3.9338290821445134E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7076923700627731     
 Born           1   3.0477092885537359E-002
 Born           2   7.0196221745484947E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5689349936664572     
 Born           1   2.9308010324757484E-002
 Born           2   6.5368615335165053E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2310192080280751     
 Born           1   2.9308010324738239E-002
 Born           2   6.5368615338697166E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1440528379988297     
 Born           1   2.9308010324755992E-002
 Born           2   6.5368615345919539E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5751180802415337     
 Born           1   3.0477092885533241E-002
 Born           2   7.0196221748066649E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4573548421877867     
 Born           1   2.9308010324739335E-002
 Born           2   6.5368615337760334E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1440528379955737     
 Born           1   2.9308010324738495E-002
 Born           2   6.5368615339986445E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4574466255464191     
 Born           1   3.0477092885534244E-002
 Born           2   7.0196221740897674E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5689349936666370     
 Born           1   2.9308010324757317E-002
 Born           2   6.5368615341207108E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1440528379988919     
 Born           1   2.9308010324748668E-002
 Born           2   6.5368615333327547E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2310192080276612     
 Born           1   2.9308010324750854E-002
 Born           2   6.5368615341134412E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5751180802413711     
 Born           1   3.0477092885534213E-002
 Born           2   7.0196221739963200E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   29.030736368476727     
 Born           1   2.2346512275320904E-002
 Born           2   3.8701866700137759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4672951822411928     
 Born           1   2.9910332071221998E-002
 Born           2   6.9207371367455007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5070532798607066     
 Born           1   2.8758893560248966E-002
 Born           2   6.4439807359645865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1773149054728584     
 Born           1   2.8758893560229655E-002
 Born           2   6.4439807360977766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0201822961522646     
 Born           1   2.8758893560256061E-002
 Born           2   6.4439807351885471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131292606942610     
 Born           1   2.9910332071220395E-002
 Born           2   6.9207371365297255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3500300533341836     
 Born           1   2.8758893560237742E-002
 Born           2   6.4439807350744673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0201822961490734     
 Born           1   2.8758893560240743E-002
 Born           2   6.4439807356711769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3501203536986734     
 Born           1   2.9910332071219323E-002
 Born           2   6.9207371366346857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5070532798608935     
 Born           1   2.8758893560247432E-002
 Born           2   6.4439807353199036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0201822961523401     
 Born           1   2.8758893560236823E-002
 Born           2   6.4439807358547473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1773149054724596     
 Born           1   2.8758893560250416E-002
 Born           2   6.4439807357505826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5131292606941047     
 Born           1   2.9910332071218952E-002
 Born           2   6.9207371363397150E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   589.10816608710661     
 Born           1   2.2346512275320904E-002
 Born           2   3.8701866700137759E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4672951822411928     
 Born           1   2.9910332071221998E-002
 Born           2   6.9207371367455007E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5070532798607066     
 Born           1   2.8758893560248966E-002
 Born           2   6.4439807359645865E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1773149054728584     
 Born           1   2.8758893560229655E-002
 Born           2   6.4439807360977766E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0201822961522646     
 Born           1   2.8758893560256061E-002
 Born           2   6.4439807351885471E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5131292606942610     
 Born           1   2.9910332071220395E-002
 Born           2   6.9207371365297255E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3500300533341836     
 Born           1   2.8758893560237742E-002
 Born           2   6.4439807350744673E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0201822961490734     
 Born           1   2.8758893560240743E-002
 Born           2   6.4439807356711769E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3501203536986734     
 Born           1   2.9910332071219323E-002
 Born           2   6.9207371366346857E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5070532798608935     
 Born           1   2.8758893560247432E-002
 Born           2   6.4439807353199036E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0201822961523401     
 Born           1   2.8758893560236823E-002
 Born           2   6.4439807358547473E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1773149054724596     
 Born           1   2.8758893560250416E-002
 Born           2   6.4439807357505826E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5131292606941047     
 Born           1   2.9910332071218952E-002
 Born           2   6.9207371363397150E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   20.125999511203574     
 Born           1   2.2073437139289862E-002
 Born           2   3.8325468845708577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3239576604769976     
 Born           1   2.9577683357645150E-002
 Born           2   6.8615204415548215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4713042996053658     
 Born           1   2.8436755861684940E-002
 Born           2   6.3883980967221948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1462887043538625     
 Born           1   2.8436755861672967E-002
 Born           2   6.3883980967459767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9486210069327390     
 Born           1   2.8436755861693953E-002
 Born           2   6.3883980964483578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4773169565151441     
 Born           1   2.9577683357648630E-002
 Born           2   6.8615204413829728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2880270688278452     
 Born           1   2.8436755861677297E-002
 Born           2   6.3883980965977202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9486210069295886     
 Born           1   2.8436755861671912E-002
 Born           2   6.3883980968471409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2881164872990922     
 Born           1   2.9577683357646142E-002
 Born           2   6.8615204419931306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4713042996055488     
 Born           1   2.8436755861687642E-002
 Born           2   6.3883980967127988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9486210069328118     
 Born           1   2.8436755861669685E-002
 Born           2   6.3883980968345181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1462887043534629     
 Born           1   2.8436755861682664E-002
 Born           2   6.3883980974472807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4773169565149948     
 Born           1   2.9577683357654167E-002
 Born           2   6.8615204415849271E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   578.59032949596303     
 Born           1   2.2073437139289862E-002
 Born           2   3.8325468845708577E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3239576604769976     
 Born           1   2.9577683357645150E-002
 Born           2   6.8615204415548215E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4713042996053658     
 Born           1   2.8436755861684940E-002
 Born           2   6.3883980967221948E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1462887043538625     
 Born           1   2.8436755861672967E-002
 Born           2   6.3883980967459767E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9486210069327390     
 Born           1   2.8436755861693953E-002
 Born           2   6.3883980964483578E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4773169565151441     
 Born           1   2.9577683357648630E-002
 Born           2   6.8615204413829728E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2880270688278452     
 Born           1   2.8436755861677297E-002
 Born           2   6.3883980965977202E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9486210069295886     
 Born           1   2.8436755861671912E-002
 Born           2   6.3883980968471409E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2881164872990922     
 Born           1   2.9577683357646142E-002
 Born           2   6.8615204419931306E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4713042996055488     
 Born           1   2.8436755861687642E-002
 Born           2   6.3883980967127988E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9486210069328118     
 Born           1   2.8436755861669685E-002
 Born           2   6.3883980968345181E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1462887043534629     
 Born           1   2.8436755861682664E-002
 Born           2   6.3883980974472807E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4773169565149948     
 Born           1   2.9577683357654167E-002
 Born           2   6.8615204415849271E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.761958067809623     
 Born           1   2.0987056761352887E-002
 Born           2   3.6793887694761649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7377524621016658     
 Born           1   2.8238218358111002E-002
 Born           2   6.6161769780257379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3307163249433258     
 Born           1   2.7140524466409053E-002
 Born           2   6.1583313568305364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0242658957392430     
 Born           1   2.7140524466398655E-002
 Born           2   6.1583313564745780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6671872722134653     
 Born           1   2.7140524466413688E-002
 Born           2   6.1583313569416834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3364712147167079     
 Born           1   2.8238218358115644E-002
 Born           2   6.6161769783214987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0441817978963082     
 Born           1   2.7140524466394842E-002
 Born           2   6.1583313572764092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6671872722104828     
 Born           1   2.7140524466399155E-002
 Born           2   6.1583313573423205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0442675964685684     
 Born           1   2.8238218358110887E-002
 Born           2   6.6161769781304027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3307163249434883     
 Born           1   2.7140524466412963E-002
 Born           2   6.1583313568170110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6671872722135257     
 Born           1   2.7140524466393937E-002
 Born           2   6.1583313571236247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0242658957388451     
 Born           1   2.7140524466398731E-002
 Born           2   6.1583313578553352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3364712147165601     
 Born           1   2.8238218358113878E-002
 Born           2   6.6161769776053642E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   539.32618262674941     
 Born           1   2.0987056761352887E-002
 Born           2   3.6793887694761649E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7377524621016658     
 Born           1   2.8238218358111002E-002
 Born           2   6.6161769780257379E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3307163249433258     
 Born           1   2.7140524466409053E-002
 Born           2   6.1583313568305364E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0242658957392430     
 Born           1   2.7140524466398655E-002
 Born           2   6.1583313564745780E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6671872722134653     
 Born           1   2.7140524466413688E-002
 Born           2   6.1583313569416834E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3364712147167079     
 Born           1   2.8238218358115644E-002
 Born           2   6.6161769783214987E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0441817978963082     
 Born           1   2.7140524466394842E-002
 Born           2   6.1583313572764092E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6671872722104828     
 Born           1   2.7140524466399155E-002
 Born           2   6.1583313573423205E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0442675964685684     
 Born           1   2.8238218358110887E-002
 Born           2   6.6161769781304027E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3307163249434883     
 Born           1   2.7140524466412963E-002
 Born           2   6.1583313568170110E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6671872722135257     
 Born           1   2.7140524466393937E-002
 Born           2   6.1583313571236247E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0242658957388451     
 Born           1   2.7140524466398731E-002
 Born           2   6.1583313578553352E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3364712147165601     
 Born           1   2.8238218358113878E-002
 Born           2   6.6161769776053642E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.78367027895632     
 Born           1   1.7192949791074056E-002
 Born           2   3.1162401437135369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6530770168451561     
 Born           1   2.3418931084218862E-002
 Born           2   5.6764708462070212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8532280932767746     
 Born           1   2.2484329362375925E-002
 Born           2   5.2788984932915693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6097619613883813     
 Born           1   2.2484329362362551E-002
 Born           2   5.2788984935819410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7112574691242930     
 Born           1   2.2484329362377903E-002
 Born           2   5.2788984932383872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8580297059637050     
 Born           1   2.3418931084220100E-002
 Born           2   5.6764708464837916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2159077801069924     
 Born           1   2.2484329362361846E-002
 Born           2   5.2788984938191048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7112574691218745     
 Born           1   2.2484329362362367E-002
 Born           2   5.2788984935929159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2159799329292196     
 Born           1   2.3418931084220031E-002
 Born           2   5.6764708464096471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8532280932768916     
 Born           1   2.2484329362378513E-002
 Born           2   5.2788984932882151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.7112574691243561     
 Born           1   2.2484329362364965E-002
 Born           2   5.2788984936629370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6097619613880345     
 Born           1   2.2484329362376411E-002
 Born           2   5.2788984935257014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8580297059636057     
 Born           1   2.3418931084218639E-002
 Born           2   5.6764708459633373E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   425.96647792443849     
 Born           1   1.7192949791074056E-002
 Born           2   3.1162401437135369E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6530770168451561     
 Born           1   2.3418931084218862E-002
 Born           2   5.6764708462070212E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8532280932767746     
 Born           1   2.2484329362375925E-002
 Born           2   5.2788984932915693E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.6097619613883813     
 Born           1   2.2484329362362551E-002
 Born           2   5.2788984935819410E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.7112574691242930     
 Born           1   2.2484329362377903E-002
 Born           2   5.2788984932383872E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8580297059637050     
 Born           1   2.3418931084220100E-002
 Born           2   5.6764708464837916E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.2159077801069924     
 Born           1   2.2484329362361846E-002
 Born           2   5.2788984938191048E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.7112574691218745     
 Born           1   2.2484329362362367E-002
 Born           2   5.2788984935929159E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.2159799329292196     
 Born           1   2.3418931084220031E-002
 Born           2   5.6764708464096471E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8532280932768916     
 Born           1   2.2484329362378513E-002
 Born           2   5.2788984932882151E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.7112574691243561     
 Born           1   2.2484329362364965E-002
 Born           2   5.2788984936629370E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.6097619613880345     
 Born           1   2.2484329362376411E-002
 Born           2   5.2788984935257014E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8580297059636057     
 Born           1   2.3418931084218639E-002
 Born           2   5.6764708459633373E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.940014131329576     
 Born           1   1.3651651356347622E-002
 Born           2   2.5653024305208189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8448496860691916     
 Born           1   1.8793919019112922E-002
 Born           2   4.7247440988729518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4215383519819575     
 Born           1   1.8022546098110558E-002
 Born           2   4.3896509496092080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2349396719150159     
 Born           1   1.8022546098101975E-002
 Born           2   4.3896509502234227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8469317233882032     
 Born           1   1.8022546098115329E-002
 Born           2   4.3896509496736245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4253937752385386     
 Born           1   1.8793919019116791E-002
 Born           2   4.7247440990417208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4669847342454450     
 Born           1   1.8022546098104577E-002
 Born           2   4.3896509495027346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8469317233863070     
 Born           1   1.8022546098101305E-002
 Born           2   4.3896509501205414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4670430836626767     
 Born           1   1.8793919019111670E-002
 Born           2   4.7247440986610662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4215383519820490     
 Born           1   1.8022546098110027E-002
 Born           2   4.3896509503277128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8469317233882347     
 Born           1   1.8022546098100698E-002
 Born           2   4.3896509500352459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2349396719147196     
 Born           1   1.8022546098108255E-002
 Born           2   4.3896509496162573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4253937752384571     
 Born           1   1.8793919019112992E-002
 Born           2   4.7247440983826085E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.91458512668584     
 Born           1   1.3651651356347622E-002
 Born           2   2.5653024305208189E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8448496860691916     
 Born           1   1.8793919019112922E-002
 Born           2   4.7247440988729518E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4215383519819575     
 Born           1   1.8022546098110558E-002
 Born           2   4.3896509496092080E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2349396719150159     
 Born           1   1.8022546098101975E-002
 Born           2   4.3896509502234227E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8469317233882032     
 Born           1   1.8022546098115329E-002
 Born           2   4.3896509496736245E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4253937752385386     
 Born           1   1.8793919019116791E-002
 Born           2   4.7247440990417208E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4669847342454450     
 Born           1   1.8022546098104577E-002
 Born           2   4.3896509495027346E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8469317233863070     
 Born           1   1.8022546098101305E-002
 Born           2   4.3896509501205414E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4670430836626767     
 Born           1   1.8793919019111670E-002
 Born           2   4.7247440986610662E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4215383519820490     
 Born           1   1.8022546098110027E-002
 Born           2   4.3896509503277128E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8469317233882347     
 Born           1   1.8022546098100698E-002
 Born           2   4.3896509500352459E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2349396719147196     
 Born           1   1.8022546098108255E-002
 Born           2   4.3896509496162573E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4253937752384571     
 Born           1   1.8793919019112992E-002
 Born           2   4.7247440983826085E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.794660085259018     
 Born           1   1.3327284996144342E-002
 Born           2   2.5416765041611515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0026082941486933     
 Born           1   1.8445235378891745E-002
 Born           2   4.7013403871038621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3593080267556545     
 Born           1   1.7678789374373820E-002
 Born           2   4.3665658828456854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1810009005280542     
 Born           1   1.7678789374362951E-002
 Born           2   4.3665658823778955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7224391538111501     
 Born           1   1.7678789374372963E-002
 Born           2   4.3665658829070695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3631315327101858     
 Born           1   1.8445235378895190E-002
 Born           2   4.7013403866550478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3591386616964316     
 Born           1   1.7678789374363481E-002
 Born           2   4.3665658828179548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7224391538092942     
 Born           1   1.7678789374357427E-002
 Born           2   4.3665658825031432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3591968488095292     
 Born           1   1.8445235378896890E-002
 Born           2   4.7013403864508153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3593080267557400     
 Born           1   1.7678789374370767E-002
 Born           2   4.3665658822062148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7224391538111865     
 Born           1   1.7678789374361625E-002
 Born           2   4.3665658827492998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1810009005277533     
 Born           1   1.7678789374375319E-002
 Born           2   4.3665658827305377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3631315327101121     
 Born           1   1.8445235378896391E-002
 Born           2   4.7013403869484980E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.43755473681796     
 Born           1   1.3327284996144342E-002
 Born           2   2.5416765041611515E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0026082941486933     
 Born           1   1.8445235378891745E-002
 Born           2   4.7013403871038621E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3593080267556545     
 Born           1   1.7678789374373820E-002
 Born           2   4.3665658828456854E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1810009005280542     
 Born           1   1.7678789374362951E-002
 Born           2   4.3665658823778955E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7224391538111501     
 Born           1   1.7678789374372963E-002
 Born           2   4.3665658829070695E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3631315327101858     
 Born           1   1.8445235378895190E-002
 Born           2   4.7013403866550478E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3591386616964316     
 Born           1   1.7678789374363481E-002
 Born           2   4.3665658828179548E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7224391538092942     
 Born           1   1.7678789374357427E-002
 Born           2   4.3665658825031432E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3591968488095292     
 Born           1   1.8445235378896890E-002
 Born           2   4.7013403864508153E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3593080267557400     
 Born           1   1.7678789374370767E-002
 Born           2   4.3665658822062148E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7224391538111865     
 Born           1   1.7678789374361625E-002
 Born           2   4.3665658827492998E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1810009005277533     
 Born           1   1.7678789374375319E-002
 Born           2   4.3665658827305377E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3631315327101121     
 Born           1   1.8445235378896391E-002
 Born           2   4.7013403869484980E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.214533462872389     
 Born           1   1.4189501671700789E-002
 Born           2   2.7369634053286242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1506464607975113     
 Born           1   1.9758698317866745E-002
 Born           2   5.0829468779597345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4132935229974688     
 Born           1   1.8929073886160504E-002
 Born           2   4.7202953984514248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2280964774459744     
 Born           1   1.8929073886149637E-002
 Born           2   4.7202953985848386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8307754544270582     
 Born           1   1.8929073886160976E-002
 Born           2   4.7202953990859718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4174822881541016     
 Born           1   1.9758698317863414E-002
 Born           2   5.0829468781792224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4530682604666354     
 Born           1   1.8929073886153187E-002
 Born           2   4.7202953984956996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8307754544250732     
 Born           1   1.8929073886151563E-002
 Born           2   4.7202953985580161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4531324911212895     
 Born           1   1.9758698317861558E-002
 Born           2   5.0829468783122940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4132935229975596     
 Born           1   1.8929073886162540E-002
 Born           2   4.7202953985397473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8307754544271084     
 Born           1   1.8929073886151778E-002
 Born           2   4.7202953986754549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2280964774456351     
 Born           1   1.8929073886158103E-002
 Born           2   4.7202953985262585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4174822881540461     
 Born           1   1.9758698317863897E-002
 Born           2   5.0829468785616131E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.29077526562423     
 Born           1   1.4189501671700789E-002
 Born           2   2.7369634053286242E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1506464607975113     
 Born           1   1.9758698317866745E-002
 Born           2   5.0829468779597345E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4132935229974688     
 Born           1   1.8929073886160504E-002
 Born           2   4.7202953984514248E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2280964774459744     
 Born           1   1.8929073886149637E-002
 Born           2   4.7202953985848386E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8307754544270582     
 Born           1   1.8929073886160976E-002
 Born           2   4.7202953990859718E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4174822881541016     
 Born           1   1.9758698317863414E-002
 Born           2   5.0829468781792224E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4530682604666354     
 Born           1   1.8929073886153187E-002
 Born           2   4.7202953984956996E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8307754544250732     
 Born           1   1.8929073886151563E-002
 Born           2   4.7202953985580161E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4531324911212895     
 Born           1   1.9758698317861558E-002
 Born           2   5.0829468783122940E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4132935229975596     
 Born           1   1.8929073886162540E-002
 Born           2   4.7202953985397473E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8307754544271084     
 Born           1   1.8929073886151778E-002
 Born           2   4.7202953986754549E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2280964774456351     
 Born           1   1.8929073886158103E-002
 Born           2   4.7202953985262585E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4174822881540461     
 Born           1   1.9758698317863897E-002
 Born           2   5.0829468785616131E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.641844890906043     
 Born           1   1.5118920824957652E-002
 Born           2   2.9450946648873278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5008968141135837     
 Born           1   2.1180785612018319E-002
 Born           2   5.4923127907622505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4737836223647240     
 Born           1   2.0283400069512583E-002
 Born           2   5.0998172372836323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2808555926985885     
 Born           1   2.0283400069507657E-002
 Born           2   5.0998172367285980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9521528370560102     
 Born           1   2.0283400069521611E-002
 Born           2   5.0998172370077320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4783695041918568     
 Born           1   2.1180785612015526E-002
 Born           2   5.4923127908246077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5583019962176530     
 Born           1   2.0283400069509530E-002
 Born           2   5.0998172368445406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9521528370539012     
 Born           1   2.0283400069508753E-002
 Born           2   5.0998172368514564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5583727855881788     
 Born           1   2.1180785612010897E-002
 Born           2   5.4923127911952070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4737836223648124     
 Born           1   2.0283400069519075E-002
 Born           2   5.0998172370313730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9521528370560728     
 Born           1   2.0283400069509190E-002
 Born           2   5.0998172372974322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2808555926982066     
 Born           1   2.0283400069513614E-002
 Born           2   5.0998172370928256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4783695041917806     
 Born           1   2.1180785612016886E-002
 Born           2   5.4923127907462897E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.15418649955495     
 Born           1   1.5118920824957652E-002
 Born           2   2.9450946648873278E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5008968141135837     
 Born           1   2.1180785612018319E-002
 Born           2   5.4923127907622505E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4737836223647240     
 Born           1   2.0283400069512583E-002
 Born           2   5.0998172372836323E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2808555926985885     
 Born           1   2.0283400069507657E-002
 Born           2   5.0998172367285980E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9521528370560102     
 Born           1   2.0283400069521611E-002
 Born           2   5.0998172370077320E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4783695041918568     
 Born           1   2.1180785612015526E-002
 Born           2   5.4923127908246077E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5583019962176530     
 Born           1   2.0283400069509530E-002
 Born           2   5.0998172368445406E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9521528370539012     
 Born           1   2.0283400069508753E-002
 Born           2   5.0998172368514564E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5583727855881788     
 Born           1   2.1180785612010897E-002
 Born           2   5.4923127911952070E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4737836223648124     
 Born           1   2.0283400069519075E-002
 Born           2   5.0998172370313730E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9521528370560728     
 Born           1   2.0283400069509190E-002
 Born           2   5.0998172372974322E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2808555926982066     
 Born           1   2.0283400069513614E-002
 Born           2   5.0998172370928256E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4783695041917806     
 Born           1   2.1180785612016886E-002
 Born           2   5.4923127907462897E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.821817562211152     
 Born           1   1.6070034229980205E-002
 Born           2   3.1560278013205925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0116593548347375     
 Born           1   2.2645053160663446E-002
 Born           2   5.9105309106139174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5380436120802377     
 Born           1   2.1678470513359995E-002
 Born           2   5.4875991143294159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3368917522590853     
 Born           1   2.1678470513347061E-002
 Born           2   5.4875991139152995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0810824787521458     
 Born           1   2.1678470513357476E-002
 Born           2   5.4875991139054868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5430390746956621     
 Born           1   2.2645053160664039E-002
 Born           2   5.9105309106067562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6700807749419342     
 Born           1   2.1678470513344077E-002
 Born           2   5.4875991142822430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0810824787498903     
 Born           1   2.1678470513344483E-002
 Born           2   5.4875991141453408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6701583163338154     
 Born           1   2.2645053160661212E-002
 Born           2   5.9105309095247367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5380436120803094     
 Born           1   2.1678470513361685E-002
 Born           2   5.4875991136998109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0810824787522031     
 Born           1   2.1678470513345625E-002
 Born           2   5.4875991144131909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3368917522586399     
 Born           1   2.1678470513360304E-002
 Born           2   5.4875991142568333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5430390746955942     
 Born           1   2.2645053160656108E-002
 Born           2   5.9105309101090593E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.81754794717375     
 Born           1   1.6070034229980205E-002
 Born           2   3.1560278013205925E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0116593548347375     
 Born           1   2.2645053160663446E-002
 Born           2   5.9105309106139174E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5380436120802377     
 Born           1   2.1678470513359995E-002
 Born           2   5.4875991143294159E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3368917522590853     
 Born           1   2.1678470513347061E-002
 Born           2   5.4875991139152995E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0810824787521458     
 Born           1   2.1678470513357476E-002
 Born           2   5.4875991139054868E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5430390746956621     
 Born           1   2.2645053160664039E-002
 Born           2   5.9105309106067562E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6700807749419342     
 Born           1   2.1678470513344077E-002
 Born           2   5.4875991142822430E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0810824787498903     
 Born           1   2.1678470513344483E-002
 Born           2   5.4875991141453408E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6701583163338154     
 Born           1   2.2645053160661212E-002
 Born           2   5.9105309095247367E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5380436120803094     
 Born           1   2.1678470513361685E-002
 Born           2   5.4875991136998109E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0810824787522031     
 Born           1   2.1678470513345625E-002
 Born           2   5.4875991144131909E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3368917522586399     
 Born           1   2.1678470513360304E-002
 Born           2   5.4875991142568333E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5430390746955942     
 Born           1   2.2645053160656108E-002
 Born           2   5.9105309101090593E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.404609375766682     
 Born           1   1.6961926781726276E-002
 Born           2   3.3522601475580031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.562914721715686     
 Born           1   2.4028644549684074E-002
 Born           2   6.3031887532465761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6004491618662597     
 Born           1   2.2997129665341082E-002
 Born           2   5.8517222315531397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3913009252942730     
 Born           1   2.2997129665329612E-002
 Born           2   5.8517222310788006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2062804306421202     
 Born           1   2.2997129665339743E-002
 Born           2   5.8517222305400802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6058313911986812     
 Born           1   2.4028644549687828E-002
 Born           2   6.3031887529873285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7786218408035266     
 Born           1   2.2997129665329651E-002
 Born           2   5.8517222302536008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2062804306397021     
 Born           1   2.2997129665327312E-002
 Born           2   5.8517222310685190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7787057464761600     
 Born           1   2.4028644549680993E-002
 Born           2   6.3031887540661137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6004491618663410     
 Born           1   2.2997129665337176E-002
 Born           2   5.8517222323500744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2062804306421699     
 Born           1   2.2997129665320765E-002
 Born           2   5.8517222313385625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3913009252937860     
 Born           1   2.2997129665339320E-002
 Born           2   5.8517222312112196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6058313911985982     
 Born           1   2.4028644549683592E-002
 Born           2   6.3031887535402580E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.54245773649671     
 Born           1   1.6961926781726276E-002
 Born           2   3.3522601475580031E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.562914721715686     
 Born           1   2.4028644549684074E-002
 Born           2   6.3031887532465761E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6004491618662597     
 Born           1   2.2997129665341082E-002
 Born           2   5.8517222315531397E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3913009252942730     
 Born           1   2.2997129665329612E-002
 Born           2   5.8517222310788006E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2062804306421202     
 Born           1   2.2997129665339743E-002
 Born           2   5.8517222305400802E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6058313911986812     
 Born           1   2.4028644549687828E-002
 Born           2   6.3031887529873285E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7786218408035266     
 Born           1   2.2997129665329651E-002
 Born           2   5.8517222302536008E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2062804306397021     
 Born           1   2.2997129665327312E-002
 Born           2   5.8517222310685190E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7787057464761600     
 Born           1   2.4028644549680993E-002
 Born           2   6.3031887540661137E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6004491618663410     
 Born           1   2.2997129665337176E-002
 Born           2   5.8517222323500744E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2062804306421699     
 Born           1   2.2997129665320765E-002
 Born           2   5.8517222313385625E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3913009252937860     
 Born           1   2.2997129665339320E-002
 Born           2   5.8517222312112196E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6058313911985982     
 Born           1   2.4028644549683592E-002
 Born           2   6.3031887535402580E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.653810487496713     
 Born           1   1.7678575001670669E-002
 Born           2   3.5089506559728865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.935121384349886     
 Born           1   2.5149873119700992E-002
 Born           2   6.6197912421199308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6522217399598069     
 Born           1   2.4066033568431722E-002
 Born           2   6.1453434155384016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4364321239834172     
 Born           1   2.4066033568409449E-002
 Born           2   6.1453434153933435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3101382144740077     
 Born           1   2.4066033568428007E-002
 Born           2   6.1453434158621336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6579165233963349     
 Born           1   2.5149873119702595E-002
 Born           2   6.6197912423974405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8686601031012922     
 Born           1   2.4066033568418403E-002
 Born           2   6.1453434152956108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3101382144714875     
 Born           1   2.4066033568420006E-002
 Born           2   6.1453434145496215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8687491428150174     
 Born           1   2.5149873119702886E-002
 Born           2   6.6197912419774409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6522217399598802     
 Born           1   2.4066033568422525E-002
 Born           2   6.1453434154160914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3101382144740525     
 Born           1   2.4066033568416006E-002
 Born           2   6.1453434152211532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4364321239828945     
 Born           1   2.4066033568432069E-002
 Born           2   6.1453434155631093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6579165233962523     
 Born           1   2.5149873119701207E-002
 Born           2   6.6197912418959360E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.61919905020864     
 Born           1   1.7678575001670669E-002
 Born           2   3.5089506559728865E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.935121384349886     
 Born           1   2.5149873119700992E-002
 Born           2   6.6197912421199308E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6522217399598069     
 Born           1   2.4066033568431722E-002
 Born           2   6.1453434155384016E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4364321239834172     
 Born           1   2.4066033568409449E-002
 Born           2   6.1453434153933435E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3101382144740077     
 Born           1   2.4066033568428007E-002
 Born           2   6.1453434158621336E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6579165233963349     
 Born           1   2.5149873119702595E-002
 Born           2   6.6197912423974405E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8686601031012922     
 Born           1   2.4066033568418403E-002
 Born           2   6.1453434152956108E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3101382144714875     
 Born           1   2.4066033568420006E-002
 Born           2   6.1453434145496215E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8687491428150174     
 Born           1   2.5149873119702886E-002
 Born           2   6.6197912419774409E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6522217399598802     
 Born           1   2.4066033568422525E-002
 Born           2   6.1453434154160914E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3101382144740525     
 Born           1   2.4066033568416006E-002
 Born           2   6.1453434152211532E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4364321239828945     
 Born           1   2.4066033568432069E-002
 Born           2   6.1453434155631093E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6579165233962523     
 Born           1   2.5149873119701207E-002
 Born           2   6.6197912418959360E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.474683809845217     
 Born           1   1.8091853308676468E-002
 Born           2   3.5988334266580556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.842904777441664     
 Born           1   2.5802923286391406E-002
 Born           2   6.8033965857787850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6830835968618791     
 Born           1   2.4688757864612238E-002
 Born           2   6.3156337572239100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4633301602437918     
 Born           1   2.4688757864593690E-002
 Born           2   6.3156337579711136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3720428677394221     
 Born           1   2.4688757864602853E-002
 Born           2   6.3156337581004901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6889592766180272     
 Born           1   2.5802923286388751E-002
 Born           2   6.8033965860472782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9223264138383742     
 Born           1   2.4688757864586255E-002
 Born           2   6.3156337580654934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3720428677368601     
 Born           1   2.4688757864590179E-002
 Born           2   6.3156337573233055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9224184190026397     
 Born           1   2.5802923286397390E-002
 Born           2   6.8033965857231709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6830835968619660     
 Born           1   2.4688757864604900E-002
 Born           2   6.3156337565141126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3720428677395020     
 Born           1   2.4688757864592559E-002
 Born           2   6.3156337571733726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4633301602432485     
 Born           1   2.4688757864607159E-002
 Born           2   6.3156337574440870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6889592766179555     
 Born           1   2.5802923286395132E-002
 Born           2   6.8033965861473569E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.16360443476958     
 Born           1   1.8091853308676468E-002
 Born           2   3.5988334266580556E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.842904777441664     
 Born           1   2.5802923286391406E-002
 Born           2   6.8033965857787850E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6830835968618791     
 Born           1   2.4688757864612238E-002
 Born           2   6.3156337572239100E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4633301602437918     
 Born           1   2.4688757864593690E-002
 Born           2   6.3156337579711136E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3720428677394221     
 Born           1   2.4688757864602853E-002
 Born           2   6.3156337581004901E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6889592766180272     
 Born           1   2.5802923286388751E-002
 Born           2   6.8033965860472782E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.9223264138383742     
 Born           1   2.4688757864586255E-002
 Born           2   6.3156337580654934E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3720428677368601     
 Born           1   2.4688757864590179E-002
 Born           2   6.3156337573233055E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.9224184190026397     
 Born           1   2.5802923286397390E-002
 Born           2   6.8033965857231709E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6830835968619660     
 Born           1   2.4688757864604900E-002
 Born           2   6.3156337565141126E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3720428677395020     
 Born           1   2.4688757864592559E-002
 Born           2   6.3156337571733726E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4633301602432485     
 Born           1   2.4688757864607159E-002
 Born           2   6.3156337574440870E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6889592766179555     
 Born           1   2.5802923286395132E-002
 Born           2   6.8033965861473569E-005
 end RHOVAL
10.11.2023 12:15:01:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:01:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71368346
          p =  0.74831194
          d =  9.54885862
          ns   9.54885862
          -------------------
          TOT 11.00715919
   ==========================
      2   s =  0.71027822
          p =  0.70479824
          d =  9.54108487
          ns   9.54108487
          -------------------
          TOT 10.95229293
   ==========================
      3   s =  0.71027254
          p =  0.70479566
          d =  9.54108441
          ns   9.54108441
          -------------------
          TOT 10.95228451
   ==========================
      4   s =  0.71027254
          p =  0.70479566
          d =  9.54108441
          ns   9.54108441
          -------------------
          TOT 10.95228451
   ==========================
      5   s =  0.71027254
          p =  0.70479566
          d =  9.54108441
          ns   9.54108441
          -------------------
          TOT 10.95228451
   ==========================
      6   s =  0.71027822
          p =  0.70479824
          d =  9.54108487
          ns   9.54108487
          -------------------
          TOT 10.95229293
   ==========================
      7   s =  0.71027254
          p =  0.70479566
          d =  9.54108441
          ns   9.54108441
          -------------------
          TOT 10.95228451
   ==========================
      8   s =  0.71027254
          p =  0.70479566
          d =  9.54108441
          ns   9.54108441
          -------------------
          TOT 10.95228451
   ==========================
      9   s =  0.71027822
          p =  0.70479824
          d =  9.54108487
          ns   9.54108487
          -------------------
          TOT 10.95229293
   ==========================
     10   s =  0.71027254
          p =  0.70479566
          d =  9.54108441
          ns   9.54108441
          -------------------
          TOT 10.95228451
   ==========================
     11   s =  0.71027254
          p =  0.70479566
          d =  9.54108441
          ns   9.54108441
          -------------------
          TOT 10.95228451
   ==========================
     12   s =  0.71027254
          p =  0.70479566
          d =  9.54108441
          ns   9.54108441
          -------------------
          TOT 10.95228451
   ==========================
     13   s =  0.71027822
          p =  0.70479824
          d =  9.54108487
          ns   9.54108487
          -------------------
          TOT 10.95229293

############################################

10.11.2023 12:15:01:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:01:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:15:01:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:01:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.007159
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =     0.007159

  Atom    2 charge in wigner seitz cell =   28.952293
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047707

  Atom    3 charge in wigner seitz cell =   28.952285
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047715

  Atom    4 charge in wigner seitz cell =   28.952285
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047715

  Atom    5 charge in wigner seitz cell =   28.952285
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047715

  Atom    6 charge in wigner seitz cell =   28.952293
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047707

  Atom    7 charge in wigner seitz cell =   28.952285
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047715

  Atom    8 charge in wigner seitz cell =   28.952285
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047715

  Atom    9 charge in wigner seitz cell =   28.952293
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047707

  Atom   10 charge in wigner seitz cell =   28.952285
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047715

  Atom   11 charge in wigner seitz cell =   28.952285
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047715

  Atom   12 charge in wigner seitz cell =   28.952285
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047715

  Atom   13 charge in wigner seitz cell =   28.952293
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.047707

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:15:01:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:01:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:01:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:01:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:15:01:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:01:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:01:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:01:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:15:02:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:02:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:02:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:02:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:02:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:02:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  5.8498D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.1887D-02
      rms-error for atom  2 :v+ + v- =  5.4149D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.2045D-02
      rms-error for atom  3 :v+ + v- =  5.4139D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.2046D-02
      rms-error for atom  4 :v+ + v- =  5.4139D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.2046D-02
      rms-error for atom  5 :v+ + v- =  5.4139D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.2046D-02
      rms-error for atom  6 :v+ + v- =  5.4149D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.2045D-02
      rms-error for atom  7 :v+ + v- =  5.4139D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.2046D-02
      rms-error for atom  8 :v+ + v- =  5.4139D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.2046D-02
      rms-error for atom  9 :v+ + v- =  5.4149D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.2045D-02
      rms-error for atom 10 :v+ + v- =  5.4139D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.2046D-02
      rms-error for atom 11 :v+ + v- =  5.4139D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.2046D-02
      rms-error for atom 12 :v+ + v- =  5.4139D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.2046D-02
      rms-error for atom 13 :v+ + v- =  5.4149D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.2045D-02
      ITERATION   9 average rms-error : v+ + v- =  2.2697D-02
10.11.2023 12:15:02:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:02:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.3814336225701619E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.5068281531597846E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.4428550799613680E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.1620382860637335E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.1004858008713471E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   8.2980761003937817E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   6.7721382419106467E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.7666773627267265E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   7.6888057169576065E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.9901148111482141E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.7229872915187843E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   3.3971967148323162E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.0289566649318173E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.3607963718552634E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   8.3045209483188256E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.3743325213679793E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.8150142165411360E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.3422012518192967E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.1984523600933614E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   3.0268206315671850E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3669109998609383E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   6.9112611212229711E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   8.9653814069122488E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.6044515605906463E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   4.3353293559099002E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2674938614957067E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   5.4388768566150180E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   7.9168560671242078E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2631549348978878E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.6534732247400768E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6195028939946505E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.1222465534924490E-016
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6195028939929835E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.3503093153495313E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2631549349034557E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7004507465016022E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   4.8400735404569760E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5328587038652527E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.0145942365837993E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   4.3238346877740336E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   4.2850681802372611E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.0706034685960921E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.1862598147519043E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.4447344741849808E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.5300775097236744E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1338951458380890E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.6036664857825072E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4280607639056874E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   4.7188043300118391E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   9.0754508340302599E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   6.7800117142366251E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7703475712474462E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.0778359360600555E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0855910074250133E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7775972331966477E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.6776131361714166E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.8747991698811791E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.4831191708646646E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   6.0534169111985841E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4190903650388636E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5031008971222269E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4339669508561776E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   6.8096296758242076E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   4.5242408702371824E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.6036664853652823E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1338951458373236E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.2857095479169054E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4280607639063531E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7775972331966808E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   7.8543520062807972E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.0778359360602729E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7703475712469605E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.5266069390434675E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0855910074303899E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.2516907962004252E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.8040844353024878E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4339669508519565E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   4.8782961856627692E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4190903659168336E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   4.9171097969818007E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5031008971224866E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.3222731609088484E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.1331585722257758E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.7264891880133019E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.2703282710568817E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1338951458381199E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.6036664857828649E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4280607639048406E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   9.8513842510268524E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.9920256460264172E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.2841889220676598E-016
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7703475712481846E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.0778359360608324E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0855910074250567E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7775972331972240E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.2397670206313328E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.8065731858864844E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   3.1069558818642976E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   6.1540135398217025E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4190903650384902E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5031008971220117E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4339669508561689E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   7.2287658398316041E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.6044515605909271E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   4.3692053599013764E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2674938614965144E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.6111401614732826E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   6.6930508627523038E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2631549348979843E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   7.6449518943137416E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6195028939945919E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   8.5628041548643343E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6195028939937213E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.7829899839228384E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2631549349038298E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7454224960340472E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.9196605776849134E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5328587038652598E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.8804876090405937E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   7.3741437893102067E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.1402827457073052E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.7374715975732369E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   6.9156857221684131E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.0650249956076651E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.6036664853650606E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1338951458370596E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   4.1412001881622827E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4280607639064181E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7775972331962097E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.3673207230489122E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.0778359360597064E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7703475712470657E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   6.9200005998795189E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0855910074304316E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   7.4859989074545437E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   4.0569164439586434E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4339669508518974E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.6231038437452709E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4190903659167529E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   3.8400259043614328E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5031008971225075E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   5.3205039552961992E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   7.5562422323946132E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   4.6948770155389425E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.6036664853650340E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1338951458384642E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   2.2802835700934659E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4280607639056386E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7775972331969534E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   8.3844065924616862E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.0778359360601688E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7703475712467447E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.7604719474912898E-016
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0855910074296152E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.3512092591967600E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.7481312084095230E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4339669508519240E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   5.0015778583662588E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4190903659166059E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   1.1687340903890797E-017
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5031008971222887E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.2226435240818912E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   6.9635993668160952E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.6044515605905558E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.2476367350285393E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2674938614945021E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   4.5029368671575866E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   4.7320406788222002E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2631549348976883E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   5.5083083049250557E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6195028939942032E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   7.9402278334822915E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6195028939929483E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   7.5159573276418573E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2631549349034384E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7464204242018481E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.4670149592147011E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5328587038652565E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   9.5384436668766293E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.1991578728747589E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   6.6442508781197827E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   9.0809232499997016E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   5.0095480124405155E-017
 cutting pot. ispin           1 iatom          10 ilm           5 rms   9.2168389473814722E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.5177971222383587E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1338951458368780E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.6036664857829501E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4280607639058034E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.3508681413692591E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   7.0699229086284916E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   3.2098467101781985E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7703475712482762E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.0778359360607565E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0855910074258823E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7775972331967149E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.8699443039526590E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   6.0077163967430044E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.3125704629817656E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.2312177460454992E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4190903650386101E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5031008971222901E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4339669508562061E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   8.3417356466805083E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.9512650065407711E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.6036664853647814E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1338951458371610E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.1693161882416346E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4280607639056678E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7775972331963718E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.1155651268527906E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.0778359360597509E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7703475712468711E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   7.3300725304497766E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0855910074296407E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   8.6068656191544390E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.9925919147623756E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4339669508518730E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.5421282637348396E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4190903659166357E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   7.9548359307180980E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5031008971222787E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.6086905272778181E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.1360207149548684E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.7854539225921890E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.4906400505743647E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1338951458384344E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.6036664857824963E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4280607639067878E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   7.2727414662294856E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   3.7910894844667844E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   9.7909323145746939E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7703475712478398E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.0778359360602832E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0855910074257165E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7775972331970326E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.3700682775061026E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   5.8155437647852781E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.3292041283994088E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.2859134697603541E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4190903650385722E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5031008971225308E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4339669508561486E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   7.5592999433518416E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.6044515605907108E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.2476846056751889E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2674938614957544E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   6.2249891072736898E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   9.8823301348878433E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2631549348976303E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.3853443662972653E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6195028939939945E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   8.8302438131825094E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6195028939939159E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   3.0276282122294021E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2631549349036227E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7797742606707212E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.2825577416277515E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5328587038652405E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   8.4754041943134307E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   7.3111258588745474E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   7.7883611888550410E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.3294678074614719E-017
10.11.2023 12:15:02:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:02:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:02:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:02:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.98577569 p =  -428.96295483

       valence  contribution :  s =    -0.29168418 p =    -0.20770041
                                d =    -1.85864907
                                ns      0.00120495
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.30555923
                                   band energy per atom :   -2.3568287159

     coulomb  contribution :   0   1423.64164039  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00000661
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.64164700

     ex.-cor. contribution :   0   -130.10555585  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00185596
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10369990

     eff. pot. contribution     :  -2703.69895928
     total double counting contribution                 :  -1410.16101219

   Total contribution of atom  1 = -3309.46657142
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.95146555 p =  -428.89330921

       valence  contribution :  s =    -0.27748031 p =    -0.19063574
                                d =    -1.79697899
                                ns      0.00131532
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.10855447
                                   band energy per atom :   -2.2637797134

     coulomb  contribution :   0   1422.90518136  1     -0.00010357
                               2      0.00000404  3     -0.00000102
                               4      0.00000659
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.90508739

     ex.-cor. contribution :   0   -130.06835370  1     -0.00007082
                               2     -0.00000542  3     -0.00000066
                               4      0.00191531
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06651529

     eff. pot. contribution     :  -2703.14612967
     total double counting contribution                 :  -1410.30755756

   Total contribution of atom  2 = -3309.41611203
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.95147277 p =  -428.89332432

       valence  contribution :  s =    -0.27747711 p =    -0.19063856
                                d =    -1.79698950
                                ns      0.00131524
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.10858702
                                   band energy per atom :   -2.2637899321

     coulomb  contribution :   0   1422.90499803  1     -0.00010356
                               2      0.00000403  3     -0.00000102
                               4      0.00000659
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.90490407

     ex.-cor. contribution :   0   -130.06834661  1     -0.00007079
                               2     -0.00000542  3     -0.00000066
                               4      0.00191516
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06650830

     eff. pot. contribution     :  -2703.14590869
     total double counting contribution                 :  -1410.30751292

   Total contribution of atom  3 = -3309.41609994
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.95147277 p =  -428.89332432

       valence  contribution :  s =    -0.27747711 p =    -0.19063856
                                d =    -1.79698950
                                ns      0.00131524
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.10858702
                                   band energy per atom :   -2.2637899321

     coulomb  contribution :   0   1422.90499803  1     -0.00010356
                               2      0.00000403  3     -0.00000102
                               4      0.00000659
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.90490407

     ex.-cor. contribution :   0   -130.06834661  1     -0.00007079
                               2     -0.00000542  3     -0.00000066
                               4      0.00191516
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06650830

     eff. pot. contribution     :  -2703.14590869
     total double counting contribution                 :  -1410.30751292

   Total contribution of atom  4 = -3309.41609994
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.95147277 p =  -428.89332432

       valence  contribution :  s =    -0.27747711 p =    -0.19063856
                                d =    -1.79698950
                                ns      0.00131524
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.10858702
                                   band energy per atom :   -2.2637899321

     coulomb  contribution :   0   1422.90499803  1     -0.00010356
                               2      0.00000403  3     -0.00000102
                               4      0.00000659
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.90490407

     ex.-cor. contribution :   0   -130.06834661  1     -0.00007079
                               2     -0.00000542  3     -0.00000066
                               4      0.00191516
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06650830

     eff. pot. contribution     :  -2703.14590869
     total double counting contribution                 :  -1410.30751292

   Total contribution of atom  5 = -3309.41609994
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.95146555 p =  -428.89330921

       valence  contribution :  s =    -0.27748031 p =    -0.19063574
                                d =    -1.79697899
                                ns      0.00131532
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.10855447
                                   band energy per atom :   -2.2637797134

     coulomb  contribution :   0   1422.90518136  1     -0.00010357
                               2      0.00000404  3     -0.00000102
                               4      0.00000659
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.90508739

     ex.-cor. contribution :   0   -130.06835370  1     -0.00007082
                               2     -0.00000542  3     -0.00000066
                               4      0.00191531
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06651529

     eff. pot. contribution     :  -2703.14612967
     total double counting contribution                 :  -1410.30755756

   Total contribution of atom  6 = -3309.41611203
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.95147277 p =  -428.89332432

       valence  contribution :  s =    -0.27747711 p =    -0.19063856
                                d =    -1.79698950
                                ns      0.00131524
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.10858702
                                   band energy per atom :   -2.2637899321

     coulomb  contribution :   0   1422.90499803  1     -0.00010356
                               2      0.00000403  3     -0.00000102
                               4      0.00000659
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.90490407

     ex.-cor. contribution :   0   -130.06834661  1     -0.00007079
                               2     -0.00000542  3     -0.00000066
                               4      0.00191516
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06650830

     eff. pot. contribution     :  -2703.14590869
     total double counting contribution                 :  -1410.30751292

   Total contribution of atom  7 = -3309.41609994
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.95147277 p =  -428.89332432

       valence  contribution :  s =    -0.27747711 p =    -0.19063856
                                d =    -1.79698950
                                ns      0.00131524
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.10858702
                                   band energy per atom :   -2.2637899321

     coulomb  contribution :   0   1422.90499803  1     -0.00010356
                               2      0.00000403  3     -0.00000102
                               4      0.00000659
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.90490407

     ex.-cor. contribution :   0   -130.06834661  1     -0.00007079
                               2     -0.00000542  3     -0.00000066
                               4      0.00191516
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06650830

     eff. pot. contribution     :  -2703.14590869
     total double counting contribution                 :  -1410.30751292

   Total contribution of atom  8 = -3309.41609994
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.95146555 p =  -428.89330921

       valence  contribution :  s =    -0.27748031 p =    -0.19063574
                                d =    -1.79697899
                                ns      0.00131532
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.10855447
                                   band energy per atom :   -2.2637797134

     coulomb  contribution :   0   1422.90518136  1     -0.00010357
                               2      0.00000404  3     -0.00000102
                               4      0.00000659
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.90508739

     ex.-cor. contribution :   0   -130.06835370  1     -0.00007082
                               2     -0.00000542  3     -0.00000066
                               4      0.00191531
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06651529

     eff. pot. contribution     :  -2703.14612967
     total double counting contribution                 :  -1410.30755756

   Total contribution of atom  9 = -3309.41611203
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.95147277 p =  -428.89332432

       valence  contribution :  s =    -0.27747711 p =    -0.19063856
                                d =    -1.79698950
                                ns      0.00131524
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.10858702
                                   band energy per atom :   -2.2637899321

     coulomb  contribution :   0   1422.90499803  1     -0.00010356
                               2      0.00000403  3     -0.00000102
                               4      0.00000659
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.90490407

     ex.-cor. contribution :   0   -130.06834661  1     -0.00007079
                               2     -0.00000542  3     -0.00000066
                               4      0.00191516
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06650830

     eff. pot. contribution     :  -2703.14590869
     total double counting contribution                 :  -1410.30751292

   Total contribution of atom 10 = -3309.41609994
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.95147277 p =  -428.89332432

       valence  contribution :  s =    -0.27747711 p =    -0.19063856
                                d =    -1.79698950
                                ns      0.00131524
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.10858702
                                   band energy per atom :   -2.2637899321

     coulomb  contribution :   0   1422.90499803  1     -0.00010356
                               2      0.00000403  3     -0.00000102
                               4      0.00000659
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.90490407

     ex.-cor. contribution :   0   -130.06834661  1     -0.00007079
                               2     -0.00000542  3     -0.00000066
                               4      0.00191516
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06650830

     eff. pot. contribution     :  -2703.14590869
     total double counting contribution                 :  -1410.30751292

   Total contribution of atom 11 = -3309.41609994
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.95147277 p =  -428.89332432

       valence  contribution :  s =    -0.27747711 p =    -0.19063856
                                d =    -1.79698950
                                ns      0.00131524
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.10858702
                                   band energy per atom :   -2.2637899321

     coulomb  contribution :   0   1422.90499803  1     -0.00010356
                               2      0.00000403  3     -0.00000102
                               4      0.00000659
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.90490407

     ex.-cor. contribution :   0   -130.06834661  1     -0.00007079
                               2     -0.00000542  3     -0.00000066
                               4      0.00191516
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06650830

     eff. pot. contribution     :  -2703.14590869
     total double counting contribution                 :  -1410.30751292

   Total contribution of atom 12 = -3309.41609994
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.95146555 p =  -428.89330921

       valence  contribution :  s =    -0.27748031 p =    -0.19063574
                                d =    -1.79697899
                                ns      0.00131532
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.10855447
                                   band energy per atom :   -2.2637797134

     coulomb  contribution :   0   1422.90518136  1     -0.00010357
                               2      0.00000404  3     -0.00000102
                               4      0.00000659
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.90508739

     ex.-cor. contribution :   0   -130.06835370  1     -0.00007082
                               2     -0.00000542  3     -0.00000066
                               4      0.00191531
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06651529

     eff. pot. contribution     :  -2703.14612967
     total double counting contribution                 :  -1410.30755756

   Total contribution of atom 13 = -3309.41611203
                                   sum of band energies :  -29.5222670264
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45981907
                                eV  :  -585354.98380625
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:15:02:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           10
10.11.2023 12:15:02:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.3116210788064     
 Born           1   1.9092918194980095E-002
 Born           2   2.6011864362088491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5406725481336485     
 Born           1   2.4100112837620015E-002
 Born           2   4.3053785455071809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8518357313652563     
 Born           1   2.3328933807107013E-002
 Born           2   4.0383120944270179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8515976391625992     
 Born           1   2.3328933807097708E-002
 Born           2   4.0383120968434383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7012917694490630     
 Born           1   2.3328933807118906E-002
 Born           2   4.0383120953153210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8518064632454854     
 Born           1   2.4100112837609666E-002
 Born           2   4.3053785450891586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7034041145766432     
 Born           1   2.3328933807111648E-002
 Born           2   4.0383120935427541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7031660223742318     
 Born           1   2.3328933807104879E-002
 Born           2   4.0383120948193798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7034041024070277     
 Born           1   2.4100112837613031E-002
 Born           2   4.3053785450371928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8518357313652554     
 Born           1   2.3328933807102444E-002
 Born           2   4.0383120967286192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7012917694491092     
 Born           1   2.3328933807097836E-002
 Born           2   4.0383120963993497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8515976391631050     
 Born           1   2.3328933807094065E-002
 Born           2   4.0383120951041686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8518064632453481     
 Born           1   2.4100112837620917E-002
 Born           2   4.3053785450112044E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.1775354025463     
 Born           1   1.9092918194980095E-002
 Born           2   2.6011864362088491E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9489229817096598     
 Born           1   2.4100112837620015E-002
 Born           2   4.3053785455071809E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8518357313652563     
 Born           1   2.3328933807107013E-002
 Born           2   4.0383120944270179E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8515976391625992     
 Born           1   2.3328933807097708E-002
 Born           2   4.0383120968434383E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7012917694490630     
 Born           1   2.3328933807118906E-002
 Born           2   4.0383120953153210E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8518064632454854     
 Born           1   2.4100112837609666E-002
 Born           2   4.3053785450891586E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.7034041145766432     
 Born           1   2.3328933807111648E-002
 Born           2   4.0383120935427541E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7031660223742318     
 Born           1   2.3328933807104879E-002
 Born           2   4.0383120948193798E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.7034041024070277     
 Born           1   2.4100112837613031E-002
 Born           2   4.3053785450371928E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8518357313652554     
 Born           1   2.3328933807102444E-002
 Born           2   4.0383120967286192E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7012917694491092     
 Born           1   2.3328933807097836E-002
 Born           2   4.0383120963993497E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8515976391631050     
 Born           1   2.3328933807094065E-002
 Born           2   4.0383120951041686E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8518064632453481     
 Born           1   2.4100112837620917E-002
 Born           2   4.3053785450112044E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.274175352462564     
 Born           1   1.8925532159315531E-002
 Born           2   2.5740765925597920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4655649423058250     
 Born           1   2.3887493084077026E-002
 Born           2   4.2607839822507687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8450438078048195     
 Born           1   2.3123859135563057E-002
 Born           2   3.9965313903206015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8448061966063469     
 Born           1   2.3123859135555529E-002
 Born           2   3.9965313911404101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6877134522644690     
 Born           1   2.3123859135560264E-002
 Born           2   3.9965313916368168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8450146310154856     
 Born           1   2.3887493084080932E-002
 Born           2   4.2607839832874299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6898208397194479     
 Born           1   2.3123859135541599E-002
 Born           2   3.9965313919335379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6895832285185053     
 Born           1   2.3123859135562856E-002
 Born           2   3.9965313907463744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6898208275940618     
 Born           1   2.3887493084077765E-002
 Born           2   4.2607839830435996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8450438078048204     
 Born           1   2.3123859135557884E-002
 Born           2   3.9965313921736717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6877134522645099     
 Born           1   2.3123859135546369E-002
 Born           2   3.9965313902421107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8448061966068532     
 Born           1   2.3123859135553957E-002
 Born           2   3.9965313914447192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8450146310153492     
 Born           1   2.3887493084080759E-002
 Born           2   4.2607839839197868E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.1326022875799     
 Born           1   1.8925532159315531E-002
 Born           2   2.5740765925597920E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8700574252633979     
 Born           1   2.3887493084077026E-002
 Born           2   4.2607839822507687E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8450438078048195     
 Born           1   2.3123859135563057E-002
 Born           2   3.9965313903206015E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8448061966063469     
 Born           1   2.3123859135555529E-002
 Born           2   3.9965313911404101E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6877134522644690     
 Born           1   2.3123859135560264E-002
 Born           2   3.9965313916368168E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8450146310154856     
 Born           1   2.3887493084080932E-002
 Born           2   4.2607839832874299E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6898208397194479     
 Born           1   2.3123859135541599E-002
 Born           2   3.9965313919335379E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6895832285185053     
 Born           1   2.3123859135562856E-002
 Born           2   3.9965313907463744E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6898208275940618     
 Born           1   2.3887493084077765E-002
 Born           2   4.2607839830435996E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8450438078048204     
 Born           1   2.3123859135557884E-002
 Born           2   3.9965313921736717E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6877134522645099     
 Born           1   2.3123859135546369E-002
 Born           2   3.9965313902421107E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8448061966068532     
 Born           1   2.3123859135553957E-002
 Born           2   3.9965313914447192E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8450146310153492     
 Born           1   2.3887493084080759E-002
 Born           2   4.2607839839197868E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.891637785473648     
 Born           1   1.8577605372191351E-002
 Born           2   2.5189388383724787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3104208339837022     
 Born           1   2.3444052995463937E-002
 Born           2   4.1691178981136231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8314504037715387     
 Born           1   2.2696337390758232E-002
 Born           2   3.9107436455540963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8312137583717352     
 Born           1   2.2696337390726153E-002
 Born           2   3.9107436464543127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6605377174223168     
 Born           1   2.2696337390740142E-002
 Born           2   3.9107436471915261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8314214060319345     
 Born           1   2.3444052995472146E-002
 Born           2   4.1691178982542848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6626351763508493     
 Born           1   2.2696337390740132E-002
 Born           2   3.9107436467951818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6623985309426974     
 Born           1   2.2696337390725605E-002
 Born           2   3.9107436475546770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6626351643157458     
 Born           1   2.3444052995480778E-002
 Born           2   4.1691178978221720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8314504037715404     
 Born           1   2.2696337390733016E-002
 Born           2   3.9107436463589971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6605377174223603     
 Born           1   2.2696337390753277E-002
 Born           2   3.9107436470106467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8312137583722450     
 Born           1   2.2696337390752313E-002
 Born           2   3.9107436450173952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8314214060318004     
 Born           1   2.3444052995483737E-002
 Born           2   4.1691178960983888E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.5318440311389     
 Born           1   1.8577605372191351E-002
 Born           2   2.5189388383724787E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7072719836876358     
 Born           1   2.3444052995463937E-002
 Born           2   4.1691178981136231E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8314504037715387     
 Born           1   2.2696337390758232E-002
 Born           2   3.9107436455540963E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8312137583717352     
 Born           1   2.2696337390726153E-002
 Born           2   3.9107436464543127E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6605377174223168     
 Born           1   2.2696337390740142E-002
 Born           2   3.9107436471915261E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8314214060319345     
 Born           1   2.3444052995472146E-002
 Born           2   4.1691178982542848E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6626351763508493     
 Born           1   2.2696337390740132E-002
 Born           2   3.9107436467951818E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6623985309426974     
 Born           1   2.2696337390725605E-002
 Born           2   3.9107436475546770E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6626351643157458     
 Born           1   2.3444052995480778E-002
 Born           2   4.1691178978221720E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8314504037715404     
 Born           1   2.2696337390733016E-002
 Born           2   3.9107436463589971E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6605377174223603     
 Born           1   2.2696337390753277E-002
 Born           2   3.9107436470106467E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8312137583722450     
 Born           1   2.2696337390752313E-002
 Born           2   3.9107436450173952E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8314214060318004     
 Born           1   2.3444052995483737E-002
 Born           2   4.1691178960983888E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.692398795129563     
 Born           1   1.8451977085505080E-002
 Born           2   2.4995779620562834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2575296961337115     
 Born           1   2.3284344720972325E-002
 Born           2   4.1370479743669377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8247034195511205     
 Born           1   2.2542268210271391E-002
 Born           2   3.8807136094536211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8244671623453343     
 Born           1   2.2542268210243285E-002
 Born           2   3.8807136114907136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6470491031197456     
 Born           1   2.2542268210242893E-002
 Born           2   3.8807136117482306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8246745784786684     
 Born           1   2.3284344720973731E-002
 Born           2   4.1370479748574490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6491417526930423     
 Born           1   2.2542268210242331E-002
 Born           2   3.8807136113937670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6489054954766349     
 Born           1   2.2542268210238223E-002
 Born           2   3.8807136109187787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6491417407124267     
 Born           1   2.3284344720972093E-002
 Born           2   4.1370479742638355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8247034195511218     
 Born           1   2.2542268210259359E-002
 Born           2   3.8807136111638727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6470491031197909     
 Born           1   2.2542268210258593E-002
 Born           2   3.8807136093445259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8244671623458388     
 Born           1   2.2542268210266100E-002
 Born           2   3.8807136090358271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8246745784785299     
 Born           1   2.3284344720984233E-002
 Born           2   4.1370479725201714E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.7021170913913     
 Born           1   1.8451977085505080E-002
 Born           2   2.4995779620562834E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6515060712698419     
 Born           1   2.3284344720972325E-002
 Born           2   4.1370479743669377E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8247034195511205     
 Born           1   2.2542268210271391E-002
 Born           2   3.8807136094536211E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8244671623453343     
 Born           1   2.2542268210243285E-002
 Born           2   3.8807136114907136E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6470491031197456     
 Born           1   2.2542268210242893E-002
 Born           2   3.8807136117482306E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8246745784786684     
 Born           1   2.3284344720973731E-002
 Born           2   4.1370479748574490E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6491417526930423     
 Born           1   2.2542268210242331E-002
 Born           2   3.8807136113937670E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6489054954766349     
 Born           1   2.2542268210238223E-002
 Born           2   3.8807136109187787E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6491417407124267     
 Born           1   2.3284344720972093E-002
 Born           2   4.1370479742638355E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8247034195511218     
 Born           1   2.2542268210259359E-002
 Born           2   3.8807136111638727E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6470491031197909     
 Born           1   2.2542268210258593E-002
 Born           2   3.8807136093445259E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8244671623458388     
 Born           1   2.2542268210266100E-002
 Born           2   3.8807136090358271E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8246745784785299     
 Born           1   2.3284344720984233E-002
 Born           2   4.1370479725201714E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.8247034195509202     
 Born           1   1.8468953010359994E-002
 Born           2   2.5043266519598370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2726361153442349     
 Born           1   2.3308898274963137E-002
 Born           2   4.1459257650416489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8163523534974138     
 Born           1   2.2565442229602457E-002
 Born           2   3.8889122787592187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8161162985541277     
 Born           1   2.2565442229609548E-002
 Born           2   3.8889122762316114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6303531540040055     
 Born           1   2.2565442229614666E-002
 Born           2   3.8889122765605177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8163239061088805     
 Born           1   2.3308898274960837E-002
 Born           2   4.1459257655280789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6324402164408935     
 Born           1   2.2565442229609690E-002
 Born           2   3.8889122756137252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6322041614870137     
 Born           1   2.2565442229625626E-002
 Born           2   3.8889122752061316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6324402045518616     
 Born           1   2.3308898274967411E-002
 Born           2   4.1459257659472775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8163523534974146     
 Born           1   2.2565442229622194E-002
 Born           2   3.8889122758996409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6303531540040490     
 Born           1   2.2565442229600587E-002
 Born           2   3.8889122776051410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8161162985546300     
 Born           1   2.2565442229592076E-002
 Born           2   3.8889122784233877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8163239061087451     
 Born           1   2.3308898274952604E-002
 Born           2   4.1459257661551150E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.9292637585893     
 Born           1   1.8468953010359994E-002
 Born           2   2.5043266519598370E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6660139306547448     
 Born           1   2.3308898274963137E-002
 Born           2   4.1459257650416489E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8163523534974138     
 Born           1   2.2565442229602457E-002
 Born           2   3.8889122787592187E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8161162985541277     
 Born           1   2.2565442229609548E-002
 Born           2   3.8889122762316114E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6303531540040055     
 Born           1   2.2565442229614666E-002
 Born           2   3.8889122765605177E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8163239061088805     
 Born           1   2.3308898274960837E-002
 Born           2   4.1459257655280789E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6324402164408935     
 Born           1   2.2565442229609690E-002
 Born           2   3.8889122756137252E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6322041614870137     
 Born           1   2.2565442229625626E-002
 Born           2   3.8889122752061316E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6324402045518616     
 Born           1   2.3308898274967411E-002
 Born           2   4.1459257659472775E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8163523534974146     
 Born           1   2.2565442229622194E-002
 Born           2   3.8889122758996409E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6303531540040490     
 Born           1   2.2565442229600587E-002
 Born           2   3.8889122776051410E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8161162985546300     
 Born           1   2.2565442229592076E-002
 Born           2   3.8889122784233877E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8163239061087451     
 Born           1   2.3308898274952604E-002
 Born           2   4.1459257661551150E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.7693986708170466     
 Born           1   1.8500534333276052E-002
 Born           2   2.5130299184013540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3002489735032201     
 Born           1   2.3354400135609923E-002
 Born           2   4.1621692566769064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8015051928118830     
 Born           1   2.2608415304837481E-002
 Born           2   3.9039159627949873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8012694999751138     
 Born           1   2.2608415304809708E-002
 Born           2   3.9039159627480400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6006698290108812     
 Born           1   2.2608415304830549E-002
 Born           2   3.9039159620900180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8014774437684475     
 Born           1   2.3354400135600195E-002
 Born           2   4.1621692574626114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6027469553597964     
 Born           1   2.2608415304815544E-002
 Born           2   3.9039159626466291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6025112625124773     
 Born           1   2.2608415304813771E-002
 Born           2   3.9039159613505223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6027469436331803     
 Born           1   2.3354400135605944E-002
 Born           2   4.1621692570661722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8015051928118853     
 Born           1   2.2608415304818184E-002
 Born           2   3.9039159633501245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6006698290109140     
 Born           1   2.2608415304829769E-002
 Born           2   3.9039159619456829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8012694999756067     
 Born           1   2.2608415304829252E-002
 Born           2   3.9039159637910465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8014774437683116     
 Born           1   2.3354400135587886E-002
 Born           2   4.1621692586263656E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1089.0146346032841     
 Born           1   1.8500534333276052E-002
 Born           2   2.5130299184013540E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6925516270431258     
 Born           1   2.3354400135609923E-002
 Born           2   4.1621692566769064E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8015051928118830     
 Born           1   2.2608415304837481E-002
 Born           2   3.9039159627949873E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8012694999751138     
 Born           1   2.2608415304809708E-002
 Born           2   3.9039159627480400E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6006698290108812     
 Born           1   2.2608415304830549E-002
 Born           2   3.9039159620900180E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8014774437684475     
 Born           1   2.3354400135600195E-002
 Born           2   4.1621692574626114E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6027469553597964     
 Born           1   2.2608415304815544E-002
 Born           2   3.9039159626466291E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6025112625124773     
 Born           1   2.2608415304813771E-002
 Born           2   3.9039159613505223E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6027469436331803     
 Born           1   2.3354400135605944E-002
 Born           2   4.1621692570661722E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8015051928118853     
 Born           1   2.2608415304818184E-002
 Born           2   3.9039159633501245E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6006698290109140     
 Born           1   2.2608415304829769E-002
 Born           2   3.9039159619456829E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8012694999756067     
 Born           1   2.2608415304829252E-002
 Born           2   3.9039159637910465E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8014774437683116     
 Born           1   2.3354400135587886E-002
 Born           2   4.1621692586263656E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.5616170272165757     
 Born           1   1.8548516769896769E-002
 Born           2   2.5259661464706044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3411287846016942     
 Born           1   2.3423145531232585E-002
 Born           2   4.1862519106120841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7804561411849136     
 Born           1   2.2673401092253194E-002
 Born           2   3.9261666593081056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7802209671551759     
 Born           1   2.2673401092228998E-002
 Born           2   3.9261666610783245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5585873236916896     
 Born           1   2.2673401092229813E-002
 Born           2   3.9261666601367633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7804293787731234     
 Born           1   2.3423145531231589E-002
 Born           2   4.1862519102658441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5606503573162325     
 Born           1   2.2673401092217028E-002
 Born           2   3.9261666604237320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5604151832760085     
 Born           1   2.2673401092211984E-002
 Born           2   3.9261666614809030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5606503458189938     
 Born           1   2.3423145531222777E-002
 Born           2   4.1862519103310304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7804561411849127     
 Born           1   2.2673401092235965E-002
 Born           2   3.9261666619044256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5585873236917296     
 Born           1   2.2673401092230157E-002
 Born           2   3.9261666601159772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7802209671556608     
 Born           1   2.2673401092251581E-002
 Born           2   3.9261666596914375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7804293787729901     
 Born           1   2.3423145531217437E-002
 Born           2   4.1862519097254093E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.0816561232007     
 Born           1   1.8548516769896769E-002
 Born           2   2.5259661464706044E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7318810655719288     
 Born           1   2.3423145531232585E-002
 Born           2   4.1862519106120841E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7804561411849136     
 Born           1   2.2673401092253194E-002
 Born           2   3.9261666593081056E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7802209671551759     
 Born           1   2.2673401092228998E-002
 Born           2   3.9261666610783245E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5585873236916896     
 Born           1   2.2673401092229813E-002
 Born           2   3.9261666601367633E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7804293787731234     
 Born           1   2.3423145531231589E-002
 Born           2   4.1862519102658441E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5606503573162325     
 Born           1   2.2673401092217028E-002
 Born           2   3.9261666604237320E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5604151832760085     
 Born           1   2.2673401092211984E-002
 Born           2   3.9261666614809030E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5606503458189938     
 Born           1   2.3423145531222777E-002
 Born           2   4.1862519103310304E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7804561411849127     
 Born           1   2.2673401092235965E-002
 Born           2   3.9261666619044256E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5585873236917296     
 Born           1   2.2673401092230157E-002
 Born           2   3.9261666601159772E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7802209671556608     
 Born           1   2.2673401092251581E-002
 Born           2   3.9261666596914375E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7804293787729901     
 Born           1   2.3423145531217437E-002
 Born           2   4.1862519097254093E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.2686661833706889     
 Born           1   1.8615498537974531E-002
 Born           2   2.5435400869434631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3963837279940376     
 Born           1   2.3518457493741152E-002
 Born           2   4.2188626332280612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7536215349112090     
 Born           1   2.2763604077244797E-002
 Born           2   3.9563074092748451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7533870314026201     
 Born           1   2.2763604077252159E-002
 Born           2   3.9563074052228935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5049380100297265     
 Born           1   2.2763604077259084E-002
 Born           2   3.9563074056646233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7535960245727424     
 Born           1   2.3518457493747171E-002
 Born           2   4.2188626329151876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5069830670737456     
 Born           1   2.2763604077237227E-002
 Born           2   3.9563074076058690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5067485635547371     
 Born           1   2.2763604077248357E-002
 Born           2   3.9563074060508913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5069830558674591     
 Born           1   2.3518457493753350E-002
 Born           2   4.2188626324126342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7536215349112139     
 Born           1   2.2763604077257863E-002
 Born           2   3.9563074071998617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5049380100297602     
 Born           1   2.2763604077233445E-002
 Born           2   3.9563074091162181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7533870314031033     
 Born           1   2.2763604077242941E-002
 Born           2   3.9563074088351943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7535960245726123     
 Born           1   2.3518457493775083E-002
 Born           2   4.2188626303517569E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.3053076184713     
 Born           1   1.8615498537974531E-002
 Born           2   2.5435400869434631E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7851097525298751     
 Born           1   2.3518457493741152E-002
 Born           2   4.2188626332280612E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7536215349112090     
 Born           1   2.2763604077244797E-002
 Born           2   3.9563074092748451E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7533870314026201     
 Born           1   2.2763604077252159E-002
 Born           2   3.9563074052228935E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5049380100297265     
 Born           1   2.2763604077259084E-002
 Born           2   3.9563074056646233E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7535960245727424     
 Born           1   2.3518457493747171E-002
 Born           2   4.2188626329151876E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5069830670737456     
 Born           1   2.2763604077237227E-002
 Born           2   3.9563074076058690E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5067485635547371     
 Born           1   2.2763604077248357E-002
 Born           2   3.9563074060508913E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5069830558674591     
 Born           1   2.3518457493753350E-002
 Born           2   4.2188626324126342E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7536215349112139     
 Born           1   2.2763604077257863E-002
 Born           2   3.9563074071998617E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5049380100297602     
 Born           1   2.2763604077233445E-002
 Born           2   3.9563074091162181E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7533870314031033     
 Born           1   2.2763604077242941E-002
 Born           2   3.9563074088351943E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7535960245726123     
 Born           1   2.3518457493775083E-002
 Born           2   4.2188626303517569E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.753147717691240     
 Born           1   1.8704898230193279E-002
 Born           2   2.5662896192180639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4674886105134792     
 Born           1   2.3644714711473332E-002
 Born           2   4.2609187684794516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7215227288834036     
 Born           1   2.2883245488781019E-002
 Born           2   3.9951942109407391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7212890406080028     
 Born           1   2.2883245488778702E-002
 Born           2   3.9951942098828932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4407642201840343     
 Born           1   2.2883245488770902E-002
 Born           2   3.9951942120946372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7214987079022124     
 Born           1   2.3644714711480441E-002
 Born           2   4.2609187685652642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4427877592644229     
 Born           1   2.2883245488765424E-002
 Born           2   3.9951942113951296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4425540709786828     
 Born           1   2.2883245488767828E-002
 Born           2   3.9951942114911533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4427877484039966     
 Born           1   2.3644714711476382E-002
 Born           2   4.2609187689840122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7215227288834054     
 Born           1   2.2883245488792663E-002
 Born           2   3.9951942116159619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4407642201840689     
 Born           1   2.2883245488763054E-002
 Born           2   3.9951942121323722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7212890406084762     
 Born           1   2.2883245488777276E-002
 Born           2   3.9951942108709497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7214987079020831     
 Born           1   2.3644714711486148E-002
 Born           2   4.2609187696377102E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.9061931246613     
 Born           1   1.8704898230193279E-002
 Born           2   2.5662896192180639E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8537058186675432     
 Born           1   2.3644714711473332E-002
 Born           2   4.2609187684794516E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7215227288834036     
 Born           1   2.2883245488781019E-002
 Born           2   3.9951942109407391E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7212890406080028     
 Born           1   2.2883245488778702E-002
 Born           2   3.9951942098828932E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4407642201840343     
 Born           1   2.2883245488770902E-002
 Born           2   3.9951942120946372E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7214987079022124     
 Born           1   2.3644714711480441E-002
 Born           2   4.2609187685652642E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4427877592644229     
 Born           1   2.2883245488765424E-002
 Born           2   3.9951942113951296E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4425540709786828     
 Born           1   2.2883245488767828E-002
 Born           2   3.9951942114911533E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4427877484039966     
 Born           1   2.3644714711476382E-002
 Born           2   4.2609187689840122E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7215227288834054     
 Born           1   2.2883245488792663E-002
 Born           2   3.9951942116159619E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4407642201840689     
 Born           1   2.2883245488763054E-002
 Born           2   3.9951942121323722E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7212890406084762     
 Born           1   2.2883245488777276E-002
 Born           2   3.9951942108709497E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7214987079020831     
 Born           1   2.3644714711486148E-002
 Born           2   4.2609187696377102E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.958835477649648     
 Born           1   1.8820967801326974E-002
 Born           2   2.5948923446757670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5562935572295018     
 Born           1   2.3807373990879462E-002
 Born           2   4.3135788440058426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6847662833431110     
 Born           1   2.3037583898683565E-002
 Born           2   4.0439077760541797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6845335459098991     
 Born           1   2.3037583898652125E-002
 Born           2   4.0439077768320196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3672786337743990     
 Born           1   2.3037583898672314E-002
 Born           2   4.0439077767297515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6847439567843985     
 Born           1   2.3807373990866472E-002
 Born           2   4.3135788448567881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3692775130573276     
 Born           1   2.3037583898658846E-002
 Born           2   4.0439077775143873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3690447756138555     
 Born           1   2.3037583898675794E-002
 Born           2   4.0439077760630614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3692775025900614     
 Born           1   2.3807373990867811E-002
 Born           2   4.3135788445797894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6847662833431118     
 Born           1   2.3037583898683271E-002
 Born           2   4.0439077761039805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3672786337744327     
 Born           1   2.3037583898656580E-002
 Born           2   4.0439077774101548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6845335459103636     
 Born           1   2.3037583898682365E-002
 Born           2   4.0439077756222817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6847439567842715     
 Born           1   2.3807373990870340E-002
 Born           2   4.3135788415551818E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.1440424299774     
 Born           1   1.8820967801326974E-002
 Born           2   2.5948923446757670E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9395009452529770     
 Born           1   2.3807373990879462E-002
 Born           2   4.3135788440058426E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6847662833431110     
 Born           1   2.3037583898683565E-002
 Born           2   4.0439077760541797E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6845335459098991     
 Born           1   2.3037583898652125E-002
 Born           2   4.0439077768320196E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3672786337743990     
 Born           1   2.3037583898672314E-002
 Born           2   4.0439077767297515E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6847439567843985     
 Born           1   2.3807373990866472E-002
 Born           2   4.3135788448567881E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3692775130573276     
 Born           1   2.3037583898658846E-002
 Born           2   4.0439077775143873E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3690447756138555     
 Born           1   2.3037583898675794E-002
 Born           2   4.0439077760630614E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3692775025900614     
 Born           1   2.3807373990867811E-002
 Born           2   4.3135788445797894E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6847662833431118     
 Born           1   2.3037583898683271E-002
 Born           2   4.0439077761039805E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3672786337744327     
 Born           1   2.3037583898656580E-002
 Born           2   4.0439077774101548E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6845335459103636     
 Born           1   2.3037583898682365E-002
 Born           2   4.0439077756222817E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6847439567842715     
 Born           1   2.3807373990870340E-002
 Born           2   4.3135788415551818E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.859234178412153     
 Born           1   1.8968798812394255E-002
 Born           2   2.6301722043281696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6650113852749584     
 Born           1   2.4012986178360139E-002
 Born           2   4.3782560060243586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6440181719481646     
 Born           1   2.3232929254307158E-002
 Born           2   4.1037657786132902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6437865100231894     
 Born           1   2.3232929254299536E-002
 Born           2   4.1037657780447949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2858127125237813     
 Born           1   2.3232929254312851E-002
 Born           2   4.1037657772377263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6439977099697649     
 Born           1   2.4012986178347167E-002
 Born           2   4.3782560069821557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2877842299260136     
 Born           1   2.3232929254300431E-002
 Born           2   4.1037657773278398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2875525679908426     
 Born           1   2.3232929254300361E-002
 Born           2   4.1037657770947973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2877842198909546     
 Born           1   2.4012986178354269E-002
 Born           2   4.3782560072435121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6440181719481650     
 Born           1   2.3232929254307508E-002
 Born           2   4.1037657783346625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2858127125238168     
 Born           1   2.3232929254288232E-002
 Born           2   4.1037657790554177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6437865100236397     
 Born           1   2.3232929254301163E-002
 Born           2   4.1037657797775580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6439977099696392     
 Born           1   2.4012986178346501E-002
 Born           2   4.3782560075815690E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.3099428244725     
 Born           1   1.8968798812394255E-002
 Born           2   2.6301722043281696E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0446691126192675     
 Born           1   2.4012986178360139E-002
 Born           2   4.3782560060243586E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6440181719481646     
 Born           1   2.3232929254307158E-002
 Born           2   4.1037657786132902E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6437865100231894     
 Born           1   2.3232929254299536E-002
 Born           2   4.1037657780447949E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2858127125237813     
 Born           1   2.3232929254312851E-002
 Born           2   4.1037657772377263E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6439977099697649     
 Born           1   2.4012986178347167E-002
 Born           2   4.3782560069821557E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2877842299260136     
 Born           1   2.3232929254300431E-002
 Born           2   4.1037657773278398E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2875525679908426     
 Born           1   2.3232929254300361E-002
 Born           2   4.1037657770947973E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2877842198909546     
 Born           1   2.4012986178354269E-002
 Born           2   4.3782560072435121E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6440181719481650     
 Born           1   2.3232929254307508E-002
 Born           2   4.1037657783346625E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2858127125238168     
 Born           1   2.3232929254288232E-002
 Born           2   4.1037657790554177E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6437865100236397     
 Born           1   2.3232929254301163E-002
 Born           2   4.1037657797775580E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6439977099696392     
 Born           1   2.4012986178346501E-002
 Born           2   4.3782560075815690E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.452451028286355     
 Born           1   1.9154310245115682E-002
 Born           2   2.6731044955715080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7961547644109617     
 Born           1   2.4269191500893763E-002
 Born           2   4.4566294257813306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6097785607382185     
 Born           1   2.3476636779460568E-002
 Born           2   4.1763331795350072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5997392041985155     
 Born           1   2.3476636779476246E-002
 Born           2   4.1763331784061399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2241644962996965     
 Born           1   2.3476636779455270E-002
 Born           2   4.1763331802483898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6143859504907359     
 Born           1   2.4269191500879909E-002
 Born           2   4.4566294272415842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1996904280645300     
 Born           1   2.3476636779448150E-002
 Born           2   4.1763331787207314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2241644962966873     
 Born           1   2.3476636779453747E-002
 Born           2   4.1763331783199154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1996904184922368     
 Born           1   2.4269191500893964E-002
 Born           2   4.4566294254891192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6097785607384547     
 Born           1   2.3476636779480531E-002
 Born           2   4.1763331783615474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2241644962997533     
 Born           1   2.3476636779447321E-002
 Born           2   4.1763331796036697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5997392041989578     
 Born           1   2.3476636779469366E-002
 Born           2   4.1763331801617743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6143859504905538     
 Born           1   2.4269191500895487E-002
 Born           2   4.4566294271231833E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.7171182579139     
 Born           1   1.9154310245115682E-002
 Born           2   2.6731044955715080E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1716509277550591     
 Born           1   2.4269191500893763E-002
 Born           2   4.4566294257813306E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6097785607382185     
 Born           1   2.3476636779460568E-002
 Born           2   4.1763331795350072E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5997392041985155     
 Born           1   2.3476636779476246E-002
 Born           2   4.1763331784061399E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2241644962996965     
 Born           1   2.3476636779455270E-002
 Born           2   4.1763331802483898E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6143859504907359     
 Born           1   2.4269191500879909E-002
 Born           2   4.4566294272415842E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1996904280645300     
 Born           1   2.3476636779448150E-002
 Born           2   4.1763331787207314E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2241644962966873     
 Born           1   2.3476636779453747E-002
 Born           2   4.1763331783199154E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1996904184922368     
 Born           1   2.4269191500893964E-002
 Born           2   4.4566294254891192E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6097785607384547     
 Born           1   2.3476636779480531E-002
 Born           2   4.1763331783615474E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2241644962997533     
 Born           1   2.3476636779447321E-002
 Born           2   4.1763331796036697E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5997392041989578     
 Born           1   2.3476636779469366E-002
 Born           2   4.1763331801617743E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6143859504905538     
 Born           1   2.4269191500895487E-002
 Born           2   4.4566294271231833E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.764426131812673     
 Born           1   1.9384195754262458E-002
 Born           2   2.7248158204519018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9523678405858274     
 Born           1   2.4584667476535749E-002
 Born           2   4.5506481021206253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6219514187561646     
 Born           1   2.3777054847237449E-002
 Born           2   4.2634254206888143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5530618732160577     
 Born           1   2.3777054847238757E-002
 Born           2   4.2634254197491275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2485874313524716     
 Born           1   2.3777054847258287E-002
 Born           2   4.2634254204005114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6266360293591324     
 Born           1   2.4584667476539087E-002
 Born           2   4.5506481014237665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1063365717045501     
 Born           1   2.3777054847249353E-002
 Born           2   4.2634254205873472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2485874313494350     
 Born           1   2.3777054847241411E-002
 Born           2   4.2634254211812982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1063365626171864     
 Born           1   2.4584667476540426E-002
 Born           2   4.5506481011741994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6219514187564075     
 Born           1   2.3777054847235267E-002
 Born           2   4.2634254210822022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2485874313525267     
 Born           1   2.3777054847228626E-002
 Born           2   4.2634254223374183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5530618732164867     
 Born           1   2.3777054847232304E-002
 Born           2   4.2634254223843893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6266360293589495     
 Born           1   2.4584667476545967E-002
 Born           2   4.5506481024333790E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.6898280705834     
 Born           1   1.9384195754262458E-002
 Born           2   2.7248158204519018E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3229663011246569     
 Born           1   2.4584667476535749E-002
 Born           2   4.5506481021206253E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6219514187561646     
 Born           1   2.3777054847237449E-002
 Born           2   4.2634254206888143E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5530618732160577     
 Born           1   2.3777054847238757E-002
 Born           2   4.2634254197491275E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2485874313524716     
 Born           1   2.3777054847258287E-002
 Born           2   4.2634254204005114E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6266360293591324     
 Born           1   2.4584667476539087E-002
 Born           2   4.5506481014237665E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1063365717045501     
 Born           1   2.3777054847249353E-002
 Born           2   4.2634254205873472E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2485874313494350     
 Born           1   2.3777054847241411E-002
 Born           2   4.2634254211812982E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1063365626171864     
 Born           1   2.4584667476540426E-002
 Born           2   4.5506481011741994E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6219514187564075     
 Born           1   2.3777054847235267E-002
 Born           2   4.2634254210822022E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2485874313525267     
 Born           1   2.3777054847228626E-002
 Born           2   4.2634254223374183E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5530618732164867     
 Born           1   2.3777054847232304E-002
 Born           2   4.2634254223843893E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6266360293589495     
 Born           1   2.4584667476545967E-002
 Born           2   4.5506481024333790E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.855496526017529     
 Born           1   1.9665791025228342E-002
 Born           2   2.7865727958173516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1360512521305912     
 Born           1   2.4968981521791798E-002
 Born           2   4.6625171340526641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6385837824691709     
 Born           1   2.4143380683274197E-002
 Born           2   4.3670951332214977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5043387973693476     
 Born           1   2.4143380683294587E-002
 Born           2   4.3670951307193542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2819448181765409     
 Born           1   2.4143380683299163E-002
 Born           2   4.3670951321029128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6433610547631772     
 Born           1   2.4968981521782816E-002
 Born           2   4.6625171333142662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0088911924544108     
 Born           1   2.4143380683287339E-002
 Born           2   4.3670951313717641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2819448181734785     
 Born           1   2.4143380683289441E-002
 Born           2   4.3670951320934687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0088911838662815     
 Born           1   2.4968981521790595E-002
 Born           2   4.6625171332378693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6385837824694125     
 Born           1   2.4143380683301616E-002
 Born           2   4.3670951311148170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2819448181765987     
 Born           1   2.4143380683289459E-002
 Born           2   4.3670951310631669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5043387973697664     
 Born           1   2.4143380683297282E-002
 Born           2   4.3670951323726575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6433610547629880     
 Born           1   2.4968981521790300E-002
 Born           2   4.6625171332106348E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.54947759340223     
 Born           1   1.9665791025228342E-002
 Born           2   2.7865727958173516E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5008120093217592     
 Born           1   2.4968981521791798E-002
 Born           2   4.6625171340526641E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6385837824691709     
 Born           1   2.4143380683274197E-002
 Born           2   4.3670951332214977E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5043387973693476     
 Born           1   2.4143380683294587E-002
 Born           2   4.3670951307193542E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2819448181765409     
 Born           1   2.4143380683299163E-002
 Born           2   4.3670951321029128E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6433610547631772     
 Born           1   2.4968981521782816E-002
 Born           2   4.6625171333142662E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0088911924544108     
 Born           1   2.4143380683287339E-002
 Born           2   4.3670951313717641E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2819448181734785     
 Born           1   2.4143380683289441E-002
 Born           2   4.3670951320934687E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0088911838662815     
 Born           1   2.4968981521790595E-002
 Born           2   4.6625171332378693E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6385837824694125     
 Born           1   2.4143380683301616E-002
 Born           2   4.3670951311148170E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2819448181765987     
 Born           1   2.4143380683289459E-002
 Born           2   4.3670951310631669E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5043387973697664     
 Born           1   2.4143380683297282E-002
 Born           2   4.3670951323726575E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6433610547629880     
 Born           1   2.4968981521790300E-002
 Born           2   4.6625171332106348E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.827955838822628     
 Born           1   2.0006793865153191E-002
 Born           2   2.8597486316687896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3486069509068637     
 Born           1   2.5432266064106212E-002
 Born           2   4.7946486695205809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6605008292532970     
 Born           1   2.4585344735563973E-002
 Born           2   4.4895858377429726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4539757042044994     
 Born           1   2.4585344735554581E-002
 Born           2   4.4895858378480304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3258891348639956     
 Born           1   2.4585344735561836E-002
 Born           2   4.4895858367390149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6653883275385266     
 Born           1   2.5432266064109664E-002
 Born           2   4.7946486694943663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9081657071046072     
 Born           1   2.4585344735558345E-002
 Born           2   4.4895858369244874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3258891348608763     
 Born           1   2.4585344735559417E-002
 Born           2   4.4895858368305758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9081656990230647     
 Born           1   2.5432266064098798E-002
 Born           2   4.7946486691949171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6605008292535417     
 Born           1   2.4585344735566932E-002
 Born           2   4.4895858378127241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3258891348640454     
 Born           1   2.4585344735551316E-002
 Born           2   4.4895858375539210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4539757042049075     
 Born           1   2.4585344735555806E-002
 Born           2   4.4895858387628145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6653883275383330     
 Born           1   2.5432266064103353E-002
 Born           2   4.7946486698699102E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.59630711487739     
 Born           1   2.0006793865153191E-002
 Born           2   2.8597486316687896E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7062684754661603     
 Born           1   2.5432266064106212E-002
 Born           2   4.7946486695205809E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6605008292532970     
 Born           1   2.4585344735563973E-002
 Born           2   4.4895858377429726E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4539757042044994     
 Born           1   2.4585344735554581E-002
 Born           2   4.4895858378480304E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3258891348639956     
 Born           1   2.4585344735561836E-002
 Born           2   4.4895858367390149E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6653883275385266     
 Born           1   2.5432266064109664E-002
 Born           2   4.7946486694943663E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9081657071046072     
 Born           1   2.4585344735558345E-002
 Born           2   4.4895858369244874E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3258891348608763     
 Born           1   2.4585344735559417E-002
 Born           2   4.4895858368305758E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9081656990230647     
 Born           1   2.5432266064098798E-002
 Born           2   4.7946486691949171E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6605008292535417     
 Born           1   2.4585344735566932E-002
 Born           2   4.4895858378127241E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3258891348640454     
 Born           1   2.4585344735551316E-002
 Born           2   4.4895858375539210E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4539757042049075     
 Born           1   2.4585344735555806E-002
 Born           2   4.4895858387628145E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6653883275383330     
 Born           1   2.5432266064103353E-002
 Born           2   4.7946486698699102E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.828960498791869     
 Born           1   2.0414725883786587E-002
 Born           2   2.9457492287629335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5890376754458124     
 Born           1   2.5984580238535854E-002
 Born           2   4.9495476746273542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884674671826621     
 Born           1   2.5112592891633589E-002
 Born           2   4.6332247859448484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4020702036405583     
 Born           1   2.5112592891623122E-002
 Born           2   4.6332247860276279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3819523360241677     
 Born           1   2.5112592891645084E-002
 Born           2   4.6332247867619085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6934848943748722     
 Born           1   2.5984580238522795E-002
 Born           2   4.9495476752670016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8043552778879599     
 Born           1   2.5112592891626127E-002
 Born           2   4.6332247890396222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3819523360209969     
 Born           1   2.5112592891630158E-002
 Born           2   4.6332247876512864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8043552703147663     
 Born           1   2.5984580238533242E-002
 Born           2   4.9495476747116184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884674671829094     
 Born           1   2.5112592891635342E-002
 Born           2   4.6332247863913865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3819523360242192     
 Born           1   2.5112592891625877E-002
 Born           2   4.6332247863828464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4020702036409465     
 Born           1   2.5112592891633229E-002
 Born           2   4.6332247860356998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6934848943746776     
 Born           1   2.5984580238514045E-002
 Born           2   4.9495476755696356E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.08411118721267     
 Born           1   2.0414725883786587E-002
 Born           2   2.9457492287629335E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9378516936565626     
 Born           1   2.5984580238535854E-002
 Born           2   4.9495476746273542E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6884674671826621     
 Born           1   2.5112592891633589E-002
 Born           2   4.6332247859448484E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4020702036405583     
 Born           1   2.5112592891623122E-002
 Born           2   4.6332247860276279E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3819523360241677     
 Born           1   2.5112592891645084E-002
 Born           2   4.6332247867619085E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6934848943748722     
 Born           1   2.5984580238522795E-002
 Born           2   4.9495476752670016E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8043552778879599     
 Born           1   2.5112592891626127E-002
 Born           2   4.6332247890396222E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3819523360209969     
 Born           1   2.5112592891630158E-002
 Born           2   4.6332247876512864E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8043552703147663     
 Born           1   2.5984580238533242E-002
 Born           2   4.9495476747116184E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6884674671829094     
 Born           1   2.5112592891635342E-002
 Born           2   4.6332247863913865E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3819523360242192     
 Born           1   2.5112592891625877E-002
 Born           2   4.6332247863828464E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4020702036409465     
 Born           1   2.5112592891633229E-002
 Born           2   4.6332247860356998E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6934848943746776     
 Born           1   2.5984580238514045E-002
 Born           2   4.9495476755696356E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.035557081831378     
 Born           1   2.0895961195863344E-002
 Born           2   3.0458693276291984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8515961225532864     
 Born           1   2.6634743916931176E-002
 Born           2   5.1295840888946882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7230728674573332     
 Born           1   2.5733560500038253E-002
 Born           2   4.8002098001075712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3635844026326422     
 Born           1   2.5733560500021260E-002
 Born           2   4.8002097993272688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4513146834651529     
 Born           1   2.5733560500041764E-002
 Born           2   4.8002097990135075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7282418460774820     
 Born           1   2.6634743916925267E-002
 Born           2   5.1295840887739325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7231452342633693     
 Born           1   2.5733560500041528E-002
 Born           2   4.8002097984655280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4513146834619217     
 Born           1   2.5733560500030263E-002
 Born           2   4.8002097988073146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7232180990816266     
 Born           1   2.6634743916929573E-002
 Born           2   5.1295840891006263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7230728674575877     
 Born           1   2.5733560500033344E-002
 Born           2   4.8002097993789799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4513146834652071     
 Born           1   2.5733560500023227E-002
 Born           2   4.8002097992275053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3635844026323496     
 Born           1   2.5733560500047589E-002
 Born           2   4.8002097996153786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7282418460772879     
 Born           1   2.6634743916911448E-002
 Born           2   5.1295840899963230E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.18455290425754     
 Born           1   2.0895961195863344E-002
 Born           2   3.0458693276291984E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1891171342519868     
 Born           1   2.6634743916931176E-002
 Born           2   5.1295840888946882E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7230728674573332     
 Born           1   2.5733560500038253E-002
 Born           2   4.8002098001075712E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3635844026326422     
 Born           1   2.5733560500021260E-002
 Born           2   4.8002097993272688E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4513146834651529     
 Born           1   2.5733560500041764E-002
 Born           2   4.8002097990135075E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7282418460774820     
 Born           1   2.6634743916925267E-002
 Born           2   5.1295840887739325E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7231452342633693     
 Born           1   2.5733560500041528E-002
 Born           2   4.8002097984655280E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4513146834619217     
 Born           1   2.5733560500030263E-002
 Born           2   4.8002097988073146E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7232180990816266     
 Born           1   2.6634743916929573E-002
 Born           2   5.1295840891006263E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7230728674575877     
 Born           1   2.5733560500033344E-002
 Born           2   4.8002097993789799E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4513146834652071     
 Born           1   2.5733560500023227E-002
 Born           2   4.8002097992275053E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3635844026323496     
 Born           1   2.5733560500047589E-002
 Born           2   4.8002097996153786E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7282418460772879     
 Born           1   2.6634743916911448E-002
 Born           2   5.1295840899963230E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.601872339130395     
 Born           1   2.1454068320865504E-002
 Born           2   3.1610344941681776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1224335119259461     
 Born           1   2.7388330389190179E-002
 Born           2   5.3365782893324362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7645432189019563     
 Born           1   2.6453536847788409E-002
 Born           2   4.9922221308548806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3996657180450334     
 Born           1   2.6453536847780759E-002
 Born           2   4.9922221302568387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5344298453282175     
 Born           1   2.6453536847813066E-002
 Born           2   4.9922221305519511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7698866622100540     
 Born           1   2.7388330389192778E-002
 Born           2   5.3365782903195108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7951771497934192     
 Born           1   2.6453536847795868E-002
 Born           2   4.9922221306245913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5344298453249134     
 Born           1   2.6453536847799886E-002
 Born           2   4.9922221296162697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7952527946371903     
 Born           1   2.7388330389191164E-002
 Born           2   5.3365782898347966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7645432189022134     
 Born           1   2.6453536847792506E-002
 Born           2   4.9922221306774061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5344298453282699     
 Born           1   2.6453536847784981E-002
 Born           2   4.9922221310194137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3996657180447265     
 Born           1   2.6453536847799837E-002
 Born           2   4.9922221313473367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7698866622098519     
 Born           1   2.7388330389179122E-002
 Born           2   5.3365782918221324E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.93695876870709     
 Born           1   2.1454068320865504E-002
 Born           2   3.1610344941681776E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4453029929232759     
 Born           1   2.7388330389190179E-002
 Born           2   5.3365782893324362E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7645432189019563     
 Born           1   2.6453536847788409E-002
 Born           2   4.9922221308548806E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3996657180450334     
 Born           1   2.6453536847780759E-002
 Born           2   4.9922221302568387E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5344298453282175     
 Born           1   2.6453536847813066E-002
 Born           2   4.9922221305519511E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7698866622100540     
 Born           1   2.7388330389192778E-002
 Born           2   5.3365782903195108E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7951771497934192     
 Born           1   2.6453536847795868E-002
 Born           2   4.9922221306245913E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5344298453249134     
 Born           1   2.6453536847799886E-002
 Born           2   4.9922221296162697E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7952527946371903     
 Born           1   2.7388330389191164E-002
 Born           2   5.3365782898347966E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7645432189022134     
 Born           1   2.6453536847792506E-002
 Born           2   4.9922221306774061E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5344298453282699     
 Born           1   2.6453536847784981E-002
 Born           2   4.9922221310194137E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3996657180447265     
 Born           1   2.6453536847799837E-002
 Born           2   4.9922221313473367E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7698866622098519     
 Born           1   2.7388330389179122E-002
 Born           2   5.3365782918221324E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.799756523905913     
 Born           1   2.2087145895227242E-002
 Born           2   3.2913703773302196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3762570851012557     
 Born           1   2.8244416558646755E-002
 Born           2   5.5711015089854512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8124530821946299     
 Born           1   2.7271535371163731E-002
 Born           2   5.2097739310715030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4413459956649435     
 Born           1   2.7271535371143501E-002
 Born           2   5.2097739306239234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6304469324865600     
 Born           1   2.7271535371150766E-002
 Born           2   5.2097739317375765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8179938932675590     
 Born           1   2.8244416558644271E-002
 Born           2   5.5711015101217757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8783898529978371     
 Born           1   2.7271535371150582E-002
 Born           2   5.2097739307773895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6304469324831787     
 Born           1   2.7271535371134092E-002
 Born           2   5.2097739324124951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8784686372457653     
 Born           1   2.8244416558637239E-002
 Born           2   5.5711015105592350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8124530821948968     
 Born           1   2.7271535371154367E-002
 Born           2   5.2097739313531943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6304469324866142     
 Born           1   2.7271535371153441E-002
 Born           2   5.2097739302421893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4413459956646157     
 Born           1   2.7271535371167412E-002
 Born           2   5.2097739313373840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8179938932673578     
 Born           1   2.8244416558644854E-002
 Born           2   5.5711015104385118E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.17948227936029     
 Born           1   2.2087145895227242E-002
 Born           2   3.2913703773302196E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6801028504841202     
 Born           1   2.8244416558646755E-002
 Born           2   5.5711015089854512E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8124530821946299     
 Born           1   2.7271535371163731E-002
 Born           2   5.2097739310715030E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4413459956649435     
 Born           1   2.7271535371143501E-002
 Born           2   5.2097739306239234E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6304469324865600     
 Born           1   2.7271535371150766E-002
 Born           2   5.2097739317375765E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8179938932675590     
 Born           1   2.8244416558644271E-002
 Born           2   5.5711015101217757E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8783898529978371     
 Born           1   2.7271535371150582E-002
 Born           2   5.2097739307773895E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6304469324831787     
 Born           1   2.7271535371134092E-002
 Born           2   5.2097739324124951E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8784686372457653     
 Born           1   2.8244416558637239E-002
 Born           2   5.5711015105592350E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8124530821948968     
 Born           1   2.7271535371154367E-002
 Born           2   5.2097739313531943E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6304469324866142     
 Born           1   2.7271535371153441E-002
 Born           2   5.2097739302421893E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4413459956646157     
 Born           1   2.7271535371167412E-002
 Born           2   5.2097739313373840E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8179938932673578     
 Born           1   2.8244416558644854E-002
 Born           2   5.5711015104385118E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.269614545312344     
 Born           1   2.2783874204651521E-002
 Born           2   3.4355410827914391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5762077172080300     
 Born           1   2.9190721230471280E-002
 Born           2   5.8313889732487212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8653139625844002     
 Born           1   2.8175616811061871E-002
 Born           2   5.4511955675185086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4873336912668811     
 Born           1   2.8175616811036901E-002
 Born           2   5.4511955670095923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7363866263187111     
 Born           1   2.8175616811060209E-002
 Born           2   5.4511955674673024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8710727157246736     
 Born           1   2.9190721230467911E-002
 Born           2   5.8313889731221806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9702021408230035     
 Born           1   2.8175616811049995E-002
 Born           2   5.4511955670564637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7363866263152392     
 Born           1   2.8175616811036867E-002
 Born           2   5.4511955679793481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9702843927218190     
 Born           1   2.9190721230458790E-002
 Born           2   5.8313889740071335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8653139625846649     
 Born           1   2.8175616811055453E-002
 Born           2   5.4511955666322553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7363866263187671     
 Born           1   2.8175616811045429E-002
 Born           2   5.4511955672815237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4873336912665325     
 Born           1   2.8175616811059154E-002
 Born           2   5.4511955671523952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8710727157244644     
 Born           1   2.9190721230481092E-002
 Born           2   5.8313889736992777E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.46164231780938     
 Born           1   2.2783874204651521E-002
 Born           2   3.4355410827914391E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8558818838920343     
 Born           1   2.9190721230471280E-002
 Born           2   5.8313889732487212E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8653139625844002     
 Born           1   2.8175616811061871E-002
 Born           2   5.4511955675185086E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4873336912668811     
 Born           1   2.8175616811036901E-002
 Born           2   5.4511955670095923E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7363866263187111     
 Born           1   2.8175616811060209E-002
 Born           2   5.4511955674673024E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8710727157246736     
 Born           1   2.9190721230467911E-002
 Born           2   5.8313889731221806E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9702021408230035     
 Born           1   2.8175616811049995E-002
 Born           2   5.4511955670564637E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7363866263152392     
 Born           1   2.8175616811036867E-002
 Born           2   5.4511955679793481E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9702843927218190     
 Born           1   2.9190721230458790E-002
 Born           2   5.8313889740071335E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8653139625846649     
 Born           1   2.8175616811055453E-002
 Born           2   5.4511955666322553E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7363866263187671     
 Born           1   2.8175616811045429E-002
 Born           2   5.4511955672815237E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4873336912665325     
 Born           1   2.8175616811059154E-002
 Born           2   5.4511955671523952E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8710727157244644     
 Born           1   2.9190721230481092E-002
 Born           2   5.8313889736992777E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.631580191205508     
 Born           1   2.3518366411218117E-002
 Born           2   3.5898480554352720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2179661040712046     
 Born           1   3.0197162369992831E-002
 Born           2   6.1118348986141939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9200616652389795     
 Born           1   2.9136699810342982E-002
 Born           2   5.7112349847877235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5349689538981743     
 Born           1   2.9136699810366297E-002
 Born           2   5.7112349821872470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8461145205174629     
 Born           1   2.9136699810354879E-002
 Born           2   5.7112349830970126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9260529184690030     
 Born           1   3.0197162369982430E-002
 Born           2   6.1118348992471186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0652990442560011     
 Born           1   2.9136699810340328E-002
 Born           2   5.7112349839153453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8461145205138925     
 Born           1   2.9136699810345956E-002
 Born           2   5.7112349835669342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0653850064800432     
 Born           1   3.0197162369990507E-002
 Born           2   6.1118348989211817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9200616652392584     
 Born           1   2.9136699810373562E-002
 Born           2   5.7112349824065818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8461145205175216     
 Born           1   2.9136699810339183E-002
 Born           2   5.7112349833188464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5349689538978022     
 Born           1   2.9136699810347839E-002
 Born           2   5.7112349847592063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9260529184687858     
 Born           1   3.0197162369996471E-002
 Born           2   6.1118348984930370E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.95444983699406     
 Born           1   2.3518366411218117E-002
 Born           2   3.5898480554352720E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2179661040712046     
 Born           1   3.0197162369992831E-002
 Born           2   6.1118348986141939E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9200616652389795     
 Born           1   2.9136699810342982E-002
 Born           2   5.7112349847877235E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5349689538981743     
 Born           1   2.9136699810366297E-002
 Born           2   5.7112349821872470E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8461145205174629     
 Born           1   2.9136699810354879E-002
 Born           2   5.7112349830970126E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9260529184690030     
 Born           1   3.0197162369982430E-002
 Born           2   6.1118348992471186E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0652990442560011     
 Born           1   2.9136699810340328E-002
 Born           2   5.7112349839153453E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8461145205138925     
 Born           1   2.9136699810345956E-002
 Born           2   5.7112349835669342E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0653850064800432     
 Born           1   3.0197162369990507E-002
 Born           2   6.1118348989211817E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9200616652392584     
 Born           1   2.9136699810373562E-002
 Born           2   5.7112349824065818E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8461145205175216     
 Born           1   2.9136699810339183E-002
 Born           2   5.7112349833188464E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5349689538978022     
 Born           1   2.9136699810347839E-002
 Born           2   5.7112349847592063E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9260529184687858     
 Born           1   3.0197162369996471E-002
 Born           2   6.1118348984930370E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.630092324849450     
 Born           1   2.4244932651944256E-002
 Born           2   3.7472406882052678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9834775489033296     
 Born           1   3.1209049525739881E-002
 Born           2   6.4012828939547710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9715744846522547     
 Born           1   3.0102036081885625E-002
 Born           2   5.9794693609548605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5798049112075674     
 Born           1   3.0102036081859174E-002
 Born           2   5.9794693623068403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9493760152620272     
 Born           1   3.0102036081878711E-002
 Born           2   5.9794693622111696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9778016075044027     
 Born           1   3.1209049525744111E-002
 Born           2   6.4012828947804560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1547955222153679     
 Born           1   3.0102036081853474E-002
 Born           2   5.9794693623994759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9493760152583688     
 Born           1   3.0102036081849772E-002
 Born           2   5.9794693624186635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1548852745374552     
 Born           1   3.1209049525763758E-002
 Born           2   6.4012828935155431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9715744846525296     
 Born           1   3.0102036081892918E-002
 Born           2   5.9794693615431777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9493760152620894     
 Born           1   3.0102036081865700E-002
 Born           2   5.9794693618932287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5798049112071717     
 Born           1   3.0102036081872684E-002
 Born           2   5.9794693627223709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9778016075041802     
 Born           1   3.1209049525762648E-002
 Born           2   6.4012828924846837E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.40765163723722     
 Born           1   2.4244932651944256E-002
 Born           2   3.7472406882052678E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.9834775489033296     
 Born           1   3.1209049525739881E-002
 Born           2   6.4012828939547710E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9715744846522547     
 Born           1   3.0102036081885625E-002
 Born           2   5.9794693609548605E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5798049112075674     
 Born           1   3.0102036081859174E-002
 Born           2   5.9794693623068403E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9493760152620272     
 Born           1   3.0102036081878711E-002
 Born           2   5.9794693622111696E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9778016075044027     
 Born           1   3.1209049525744111E-002
 Born           2   6.4012828947804560E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1547955222153679     
 Born           1   3.0102036081853474E-002
 Born           2   5.9794693623994759E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9493760152583688     
 Born           1   3.0102036081849772E-002
 Born           2   5.9794693624186635E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1548852745374552     
 Born           1   3.1209049525763758E-002
 Born           2   6.4012828935155431E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9715744846525296     
 Born           1   3.0102036081892918E-002
 Born           2   5.9794693615431777E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9493760152620894     
 Born           1   3.0102036081865700E-002
 Born           2   5.9794693618932287E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5798049112071717     
 Born           1   3.0102036081872684E-002
 Born           2   5.9794693627223709E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9778016075041802     
 Born           1   3.1209049525762648E-002
 Born           2   6.4012828924846837E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.760868071476452     
 Born           1   2.4895796707022088E-002
 Born           2   3.8967128012486822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7665748172814055     
 Born           1   3.2143417267086319E-002
 Born           2   6.6818362531443609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0125481578760644     
 Born           1   3.0991729910577359E-002
 Born           2   6.2392054448144366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6154985495423544     
 Born           1   3.0991729910541149E-002
 Born           2   6.2392054456293433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0315453373951868     
 Born           1   3.0991729910550738E-002
 Born           2   6.2392054459198634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0189972727930350     
 Born           1   3.2143417267080053E-002
 Born           2   6.6818362533275938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2260188643179299     
 Born           1   3.0991729910557722E-002
 Born           2   6.2392054449373336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0315453373914352     
 Born           1   3.0991729910542665E-002
 Born           2   6.2392054453248180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2261122316119692     
 Born           1   3.2143417267079907E-002
 Born           2   6.6818362543256710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0125481578763442     
 Born           1   3.0991729910573845E-002
 Born           2   6.2392054444926413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0315453373952481     
 Born           1   3.0991729910552348E-002
 Born           2   6.2392054463039691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6154985495419338     
 Born           1   3.0991729910563936E-002
 Born           2   6.2392054457490446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0189972727928116     
 Born           1   3.2143417267089511E-002
 Born           2   6.6818362531490054E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.24324802098704     
 Born           1   2.4895796707022088E-002
 Born           2   3.8967128012486822E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7665748172814055     
 Born           1   3.2143417267086319E-002
 Born           2   6.6818362531443609E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0125481578760644     
 Born           1   3.0991729910577359E-002
 Born           2   6.2392054448144366E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6154985495423544     
 Born           1   3.0991729910541149E-002
 Born           2   6.2392054456293433E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0315453373951868     
 Born           1   3.0991729910550738E-002
 Born           2   6.2392054459198634E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0189972727930350     
 Born           1   3.2143417267080053E-002
 Born           2   6.6818362533275938E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2260188643179299     
 Born           1   3.0991729910557722E-002
 Born           2   6.2392054449373336E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0315453373914352     
 Born           1   3.0991729910542665E-002
 Born           2   6.2392054453248180E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2261122316119692     
 Born           1   3.2143417267079907E-002
 Born           2   6.6818362543256710E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0125481578763442     
 Born           1   3.0991729910573845E-002
 Born           2   6.2392054444926413E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0315453373952481     
 Born           1   3.0991729910552348E-002
 Born           2   6.2392054463039691E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6154985495419338     
 Born           1   3.0991729910563936E-002
 Born           2   6.2392054457490446E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0189972727928116     
 Born           1   3.2143417267089511E-002
 Born           2   6.6818362531490054E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.236953583896181     
 Born           1   2.5386883515551215E-002
 Born           2   4.0239491777059327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4964431707321779     
 Born           1   3.2894660146327089E-002
 Born           2   6.9295705870006210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0342454185819738     
 Born           1   3.1704227743838617E-002
 Born           2   6.4681565305479321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6344609390354279     
 Born           1   3.1704227743816892E-002
 Born           2   6.4681565309053271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0751256515911134     
 Born           1   3.1704227743843391E-002
 Born           2   6.4681565297502764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0408803452279152     
 Born           1   3.2894660146327803E-002
 Born           2   6.9295705874702419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2638083078441724     
 Born           1   3.1704227743824753E-002
 Born           2   6.4681565298370952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0751256515873084     
 Born           1   3.1704227743832122E-002
 Born           2   6.4681565293766142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2639047809142143     
 Born           1   3.2894660146317804E-002
 Born           2   6.9295705881563507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0342454185822585     
 Born           1   3.1704227743812430E-002
 Born           2   6.4681565322029721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0751256515911756     
 Born           1   3.1704227743824108E-002
 Born           2   6.4681565298122562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6344609390349847     
 Born           1   3.1704227743837174E-002
 Born           2   6.4681565309320269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0408803452276909     
 Born           1   3.2894660146318859E-002
 Born           2   6.9295705883925455E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.88579011673471     
 Born           1   2.5386883515551215E-002
 Born           2   4.0239491777059327E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4964431707321779     
 Born           1   3.2894660146327089E-002
 Born           2   6.9295705870006210E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0342454185819738     
 Born           1   3.1704227743838617E-002
 Born           2   6.4681565305479321E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6344609390354279     
 Born           1   3.1704227743816892E-002
 Born           2   6.4681565309053271E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0751256515911134     
 Born           1   3.1704227743843391E-002
 Born           2   6.4681565297502764E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0408803452279152     
 Born           1   3.2894660146327803E-002
 Born           2   6.9295705874702419E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2638083078441724     
 Born           1   3.1704227743824753E-002
 Born           2   6.4681565298370952E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0751256515873084     
 Born           1   3.1704227743832122E-002
 Born           2   6.4681565293766142E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2639047809142143     
 Born           1   3.2894660146317804E-002
 Born           2   6.9295705881563507E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0342454185822585     
 Born           1   3.1704227743812430E-002
 Born           2   6.4681565322029721E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0751256515911756     
 Born           1   3.1704227743824108E-002
 Born           2   6.4681565298122562E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6344609390349847     
 Born           1   3.1704227743837174E-002
 Born           2   6.4681565309320269E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0408803452276909     
 Born           1   3.2894660146318859E-002
 Born           2   6.9295705883925455E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   64.068463210746557     
 Born           1   2.5636186362459255E-002
 Born           2   4.1140877345057575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.086687327359535     
 Born           1   3.3355466469967239E-002
 Born           2   7.1186604758717800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0285409679815549     
 Born           1   3.2136526230861349E-002
 Born           2   6.6423008391674668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6296325253386725     
 Born           1   3.2136526230836612E-002
 Born           2   6.6423008394980794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0638432069953989     
 Born           1   3.2136526230862654E-002
 Born           2   6.6423008383756320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0353023722396881     
 Born           1   3.3355466469959391E-002
 Born           2   7.1186604759582357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2540623215345992     
 Born           1   3.2136526230849630E-002
 Born           2   6.6423008378425650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0638432069915638     
 Born           1   3.2136526230844398E-002
 Born           2   6.6423008394700812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2541610384883928     
 Born           1   3.3355466469956491E-002
 Born           2   7.1186604756967912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0285409679818374     
 Born           1   3.2136526230849893E-002
 Born           2   6.6423008404054441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0638432069954602     
 Born           1   3.2136526230842226E-002
 Born           2   6.6423008396336155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6296325253382120     
 Born           1   3.2136526230853640E-002
 Born           2   6.6423008390600237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0353023722394661     
 Born           1   3.3355466469955145E-002
 Born           2   7.1186604755670853E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.35110407625189     
 Born           1   2.5636186362459255E-002
 Born           2   4.1140877345057575E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.086687327359535     
 Born           1   3.3355466469967239E-002
 Born           2   7.1186604758717800E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0285409679815549     
 Born           1   3.2136526230861349E-002
 Born           2   6.6423008391674668E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6296325253386725     
 Born           1   3.2136526230836612E-002
 Born           2   6.6423008394980794E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0638432069953989     
 Born           1   3.2136526230862654E-002
 Born           2   6.6423008383756320E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0353023722396881     
 Born           1   3.3355466469959391E-002
 Born           2   7.1186604759582357E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2540623215345992     
 Born           1   3.2136526230849630E-002
 Born           2   6.6423008378425650E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0638432069915638     
 Born           1   3.2136526230844398E-002
 Born           2   6.6423008394700812E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2541610384883928     
 Born           1   3.3355466469956491E-002
 Born           2   7.1186604756967912E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0285409679818374     
 Born           1   3.2136526230849893E-002
 Born           2   6.6423008404054441E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0638432069954602     
 Born           1   3.2136526230842226E-002
 Born           2   6.6423008396336155E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6296325253382120     
 Born           1   3.2136526230853640E-002
 Born           2   6.6423008390600237E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0353023722394661     
 Born           1   3.3355466469955145E-002
 Born           2   7.1186604755670853E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.313317515860888     
 Born           1   2.5592259235571888E-002
 Born           2   4.1564085961915284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.461860810676447     
 Born           1   3.3451480631982541E-002
 Born           2   7.2289329590747705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9909461229310472     
 Born           1   3.2217542795171319E-002
 Born           2   6.7429248446501403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5971097838022206     
 Born           1   3.2217542795156102E-002
 Born           2   6.7429248445796184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9887038346479944     
 Born           1   3.2217542795171909E-002
 Born           2   6.7429248438378466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9977578671049190     
 Born           1   3.3451480631997939E-002
 Born           2   7.2289329580134396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1889863548935349     
 Born           1   3.2217542795156977E-002
 Born           2   6.7429248446002006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9887038346441734     
 Born           1   3.2217542795155416E-002
 Born           2   6.7429248452498613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1890861891193181     
 Born           1   3.3451480631990292E-002
 Born           2   7.2289329590664004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9909461229313239     
 Born           1   3.2217542795175240E-002
 Born           2   6.7429248445747734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9887038346480637     
 Born           1   3.2217542795152564E-002
 Born           2   6.7429248436580181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5971097838017485     
 Born           1   3.2217542795170556E-002
 Born           2   6.7429248446567567E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9977578671047054     
 Born           1   3.3451480631992270E-002
 Born           2   7.2289329594399338E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   786.89970966667204     
 Born           1   2.5592259235571888E-002
 Born           2   4.1564085961915284E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.461860810676447     
 Born           1   3.3451480631982541E-002
 Born           2   7.2289329590747705E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9909461229310472     
 Born           1   3.2217542795171319E-002
 Born           2   6.7429248446501403E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5971097838022206     
 Born           1   3.2217542795156102E-002
 Born           2   6.7429248445796184E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9887038346479944     
 Born           1   3.2217542795171909E-002
 Born           2   6.7429248438378466E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9977578671049190     
 Born           1   3.3451480631997939E-002
 Born           2   7.2289329580134396E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1889863548935349     
 Born           1   3.2217542795156977E-002
 Born           2   6.7429248446002006E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9887038346441734     
 Born           1   3.2217542795155416E-002
 Born           2   6.7429248452498613E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1890861891193181     
 Born           1   3.3451480631990292E-002
 Born           2   7.2289329590664004E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9909461229313239     
 Born           1   3.2217542795175240E-002
 Born           2   6.7429248445747734E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9887038346480637     
 Born           1   3.2217542795152564E-002
 Born           2   6.7429248436580181E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5971097838017485     
 Born           1   3.2217542795170556E-002
 Born           2   6.7429248446567567E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9977578671047054     
 Born           1   3.3451480631992270E-002
 Born           2   7.2289329594399338E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.404558993854451     
 Born           1   2.5259113543418442E-002
 Born           2   4.1488399332225510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.589037715823846     
 Born           1   3.3174404361688933E-002
 Born           2   7.2537679966034040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9231508347455808     
 Born           1   3.1939897344636620E-002
 Born           2   6.7639737071840242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5383537010141159     
 Born           1   3.1939897344623359E-002
 Born           2   6.7639737081698825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8530840986195569     
 Born           1   3.1939897344642733E-002
 Born           2   6.7639737080262094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9299334414129192     
 Born           1   3.3174404361690897E-002
 Born           2   7.2537679965231351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0715044055005203     
 Born           1   3.1939897344628376E-002
 Born           2   6.7639737079846466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8530840986157973     
 Born           1   3.1939897344625205E-002
 Born           2   6.7639737076309690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0716041616445118     
 Born           1   3.3174404361689322E-002
 Born           2   7.2537679960331205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9231508347458486     
 Born           1   3.1939897344643406E-002
 Born           2   6.7639737083554437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8530840986196333     
 Born           1   3.1939897344621701E-002
 Born           2   6.7639737084783746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5383537010136363     
 Born           1   3.1939897344633400E-002
 Born           2   6.7639737076847156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9299334414127123     
 Born           1   3.3174404361688566E-002
 Born           2   7.2537679959379790E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.33979925873746     
 Born           1   2.5259113543418442E-002
 Born           2   4.1488399332225510E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.589037715823846     
 Born           1   3.3174404361688933E-002
 Born           2   7.2537679966034040E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9231508347455808     
 Born           1   3.1939897344636620E-002
 Born           2   6.7639737071840242E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5383537010141159     
 Born           1   3.1939897344623359E-002
 Born           2   6.7639737081698825E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8530840986195569     
 Born           1   3.1939897344642733E-002
 Born           2   6.7639737080262094E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9299334414129192     
 Born           1   3.3174404361690897E-002
 Born           2   7.2537679965231351E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0715044055005203     
 Born           1   3.1939897344628376E-002
 Born           2   6.7639737079846466E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8530840986157973     
 Born           1   3.1939897344625205E-002
 Born           2   6.7639737076309690E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0716041616445118     
 Born           1   3.3174404361689322E-002
 Born           2   7.2537679960331205E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9231508347458486     
 Born           1   3.1939897344643406E-002
 Born           2   6.7639737083554437E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8530840986196333     
 Born           1   3.1939897344621701E-002
 Born           2   6.7639737084783746E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5383537010136363     
 Born           1   3.1939897344633400E-002
 Born           2   6.7639737076847156E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9299334414127123     
 Born           1   3.3174404361688566E-002
 Born           2   7.2537679959379790E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.395508663687473     
 Born           1   2.4700355417130053E-002
 Born           2   4.0993231531552616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.493052011129592     
 Born           1   3.2591901739840390E-002
 Born           2   7.2034269131422032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8332966744967454     
 Born           1   3.1369301502677076E-002
 Born           2   6.7151269626077522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4604284686596252     
 Born           1   3.1369301502654247E-002
 Born           2   6.7151269630978387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6732797352779256     
 Born           1   3.1369301502677235E-002
 Born           2   6.7151269622499696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8399832592805851     
 Born           1   3.2591901739836816E-002
 Born           2   7.2034269139460821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9157346659092598     
 Born           1   3.1369301502662268E-002
 Born           2   6.7151269627008174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6732797352742548     
 Born           1   3.1369301502657647E-002
 Born           2   6.7151269631281300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9158333170276123     
 Born           1   3.2591901739843880E-002
 Born           2   7.2034269138656926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8332966744969972     
 Born           1   3.1369301502677409E-002
 Born           2   6.7151269633059879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6732797352779993     
 Born           1   3.1369301502650465E-002
 Born           2   6.7151269633684461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4604284686591371     
 Born           1   3.1369301502661900E-002
 Born           2   6.7151269620909090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8399832592803929     
 Born           1   3.2591901739839751E-002
 Born           2   7.2034269150123814E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   706.66340101470871     
 Born           1   2.4700355417130053E-002
 Born           2   4.0993231531552616E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.493052011129592     
 Born           1   3.2591901739840390E-002
 Born           2   7.2034269131422032E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8332966744967454     
 Born           1   3.1369301502677076E-002
 Born           2   6.7151269626077522E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4604284686596252     
 Born           1   3.1369301502654247E-002
 Born           2   6.7151269630978387E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6732797352779256     
 Born           1   3.1369301502677235E-002
 Born           2   6.7151269622499696E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8399832592805851     
 Born           1   3.2591901739836816E-002
 Born           2   7.2034269139460821E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9157346659092598     
 Born           1   3.1369301502662268E-002
 Born           2   6.7151269627008174E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6732797352742548     
 Born           1   3.1369301502657647E-002
 Born           2   6.7151269631281300E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9158333170276123     
 Born           1   3.2591901739843880E-002
 Born           2   7.2034269138656926E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8332966744969972     
 Born           1   3.1369301502677409E-002
 Born           2   6.7151269633059879E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6732797352779993     
 Born           1   3.1369301502650465E-002
 Born           2   6.7151269633684461E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4604284686591371     
 Born           1   3.1369301502661900E-002
 Born           2   6.7151269620909090E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8399832592803929     
 Born           1   3.2591901739839751E-002
 Born           2   7.2034269150123814E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.907090034393924     
 Born           1   2.4018662203786519E-002
 Born           2   4.0230147565657210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.243945916927506     
 Born           1   3.1826320619055118E-002
 Born           2   7.1014356778326427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7336031914216243     
 Born           1   3.0623944417881205E-002
 Born           2   6.6184014293827910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3739416037347079     
 Born           1   3.0623944417866287E-002
 Born           2   6.6184014285183254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4737543149244150     
 Born           1   3.0623944417886535E-002
 Born           2   6.6184014286727090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7401513407898541     
 Born           1   3.1826320619056096E-002
 Born           2   7.1014356778632891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7428730295699459     
 Born           1   3.0623944417868566E-002
 Born           2   6.6184014288564637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4737543149208481     
 Born           1   3.0623944417872719E-002
 Born           2   6.6184014281676213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7429698983689903     
 Born           1   3.1826320619056110E-002
 Born           2   7.1014356777181632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7336031914218704     
 Born           1   3.0623944417889709E-002
 Born           2   6.6184014288590143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4737543149244958     
 Born           1   3.0623944417869579E-002
 Born           2   6.6184014287846082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3739416037342291     
 Born           1   3.0623944417883815E-002
 Born           2   6.6184014281903732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7401513407896783     
 Born           1   3.1826320619058754E-002
 Born           2   7.1014356777773227E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   668.17871806502706     
 Born           1   2.4018662203786519E-002
 Born           2   4.0230147565657210E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.243945916927506     
 Born           1   3.1826320619055118E-002
 Born           2   7.1014356778326427E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7336031914216243     
 Born           1   3.0623944417881205E-002
 Born           2   6.6184014293827910E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3739416037347079     
 Born           1   3.0623944417866287E-002
 Born           2   6.6184014285183254E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4737543149244150     
 Born           1   3.0623944417886535E-002
 Born           2   6.6184014286727090E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7401513407898541     
 Born           1   3.1826320619056096E-002
 Born           2   7.1014356778632891E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7428730295699459     
 Born           1   3.0623944417868566E-002
 Born           2   6.6184014288564637E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4737543149208481     
 Born           1   3.0623944417872719E-002
 Born           2   6.6184014281676213E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7429698983689903     
 Born           1   3.1826320619056110E-002
 Born           2   7.1014356777181632E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7336031914218704     
 Born           1   3.0623944417889709E-002
 Born           2   6.6184014288590143E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4737543149244958     
 Born           1   3.0623944417869579E-002
 Born           2   6.6184014287846082E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3739416037342291     
 Born           1   3.0623944417883815E-002
 Born           2   6.6184014281903732E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7401513407896783     
 Born           1   3.1826320619058754E-002
 Born           2   7.1014356777773227E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.828453197176202     
 Born           1   2.3324660125886767E-002
 Born           2   3.9373432188747102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9347924558962895     
 Born           1   3.1016800077373827E-002
 Born           2   6.9766738204908533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6368863002580363     
 Born           1   2.9837967537587762E-002
 Born           2   6.5007655614719275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2900209448618596     
 Born           1   2.9837967537580133E-002
 Born           2   6.5007655620870117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2801682697041787     
 Born           1   2.9837967537582676E-002
 Born           2   6.5007655631310970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6432822026395661     
 Born           1   3.1016800077371742E-002
 Born           2   6.9766738208831733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5751530879071511     
 Born           1   2.9837967537573118E-002
 Born           2   6.5007655613577759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2801682697007273     
 Born           1   2.9837967537575737E-002
 Born           2   6.5007655612620965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5752479148128273     
 Born           1   3.1016800077371398E-002
 Born           2   6.9766738199381989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6368863002582681     
 Born           1   2.9837967537587717E-002
 Born           2   6.5007655615261905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2801682697042587     
 Born           1   2.9837967537567379E-002
 Born           2   6.5007655613249409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2900209448613769     
 Born           1   2.9837967537588370E-002
 Born           2   6.5007655615359795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6432822026393969     
 Born           1   3.1016800077372599E-002
 Born           2   6.9766738207110331E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   634.67462637782694     
 Born           1   2.3324660125886767E-002
 Born           2   3.9373432188747102E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9347924558962895     
 Born           1   3.1016800077373827E-002
 Born           2   6.9766738204908533E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6368863002580363     
 Born           1   2.9837967537587762E-002
 Born           2   6.5007655614719275E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2900209448618596     
 Born           1   2.9837967537580133E-002
 Born           2   6.5007655620870117E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2801682697041787     
 Born           1   2.9837967537582676E-002
 Born           2   6.5007655631310970E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6432822026395661     
 Born           1   3.1016800077371742E-002
 Born           2   6.9766738208831733E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5751530879071511     
 Born           1   2.9837967537573118E-002
 Born           2   6.5007655613577759E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2801682697007273     
 Born           1   2.9837967537575737E-002
 Born           2   6.5007655612620965E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5752479148128273     
 Born           1   3.1016800077371398E-002
 Born           2   6.9766738199381989E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6368863002582681     
 Born           1   2.9837967537587717E-002
 Born           2   6.5007655615261905E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2801682697042587     
 Born           1   2.9837967537567379E-002
 Born           2   6.5007655613249409E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2900209448613769     
 Born           1   2.9837967537588370E-002
 Born           2   6.5007655615359795E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6432822026393969     
 Born           1   3.1016800077372599E-002
 Born           2   6.9766738207110331E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.987666160091742     
 Born           1   2.2712795802632413E-002
 Born           2   3.8578365043268382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6339703549748101     
 Born           1   3.0286875804466463E-002
 Born           2   6.8559889376151642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5539003627292574     
 Born           1   2.9130316862685770E-002
 Born           2   6.3872598502586386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2180059986019485     
 Born           1   2.9130316862683768E-002
 Born           2   6.3872598487984487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1140561995073037     
 Born           1   2.9130316862687869E-002
 Born           2   6.3872598494148393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5601560825222553     
 Born           1   3.0286875804465613E-002
 Born           2   6.8559889377928704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4312340406638180     
 Born           1   2.9130316862674158E-002
 Born           2   6.3872598494965638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1140561995039331     
 Born           1   2.9130316862673138E-002
 Born           2   6.3872598495133824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4313269491700016     
 Born           1   3.0286875804466335E-002
 Born           2   6.8559889375123683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5539003627294727     
 Born           1   2.9130316862672267E-002
 Born           2   6.3872598504661251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1140561995073801     
 Born           1   2.9130316862662421E-002
 Born           2   6.3872598506563768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2180059986014662     
 Born           1   2.9130316862688240E-002
 Born           2   6.3872598498032425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5601560825220906     
 Born           1   3.0286875804466318E-002
 Born           2   6.8559889368902558E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.02282617307185     
 Born           1   2.2712795802632413E-002
 Born           2   3.8578365043268382E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6339703549748101     
 Born           1   3.0286875804466463E-002
 Born           2   6.8559889376151642E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5539003627292574     
 Born           1   2.9130316862685770E-002
 Born           2   6.3872598502586386E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2180059986019485     
 Born           1   2.9130316862683768E-002
 Born           2   6.3872598487984487E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1140561995073037     
 Born           1   2.9130316862687869E-002
 Born           2   6.3872598494148393E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5601560825222553     
 Born           1   3.0286875804465613E-002
 Born           2   6.8559889377928704E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4312340406638180     
 Born           1   2.9130316862674158E-002
 Born           2   6.3872598494965638E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1140561995039331     
 Born           1   2.9130316862673138E-002
 Born           2   6.3872598495133824E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4313269491700016     
 Born           1   3.0286875804466335E-002
 Born           2   6.8559889375123683E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5539003627294727     
 Born           1   2.9130316862672267E-002
 Born           2   6.3872598504661251E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1140561995073801     
 Born           1   2.9130316862662421E-002
 Born           2   6.3872598506563768E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2180059986014662     
 Born           1   2.9130316862688240E-002
 Born           2   6.3872598498032425E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5601560825220906     
 Born           1   3.0286875804466318E-002
 Born           2   6.8559889368902558E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.962538455217942     
 Born           1   2.2251231769518355E-002
 Born           2   3.7960983970940699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3956426438487277     
 Born           1   2.9728627440715586E-002
 Born           2   6.7601123742017452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4922815392412465     
 Born           1   2.8589559667922527E-002
 Born           2   6.2972029211520511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1645294062152507     
 Born           1   2.8589559667910672E-002
 Born           2   6.2972029202948009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9907100295023170     
 Born           1   2.8589559667926350E-002
 Born           2   6.2972029208028716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4984287448854521     
 Born           1   2.9728627440709116E-002
 Born           2   6.7601123746992002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3243662592919634     
 Born           1   2.8589559667906262E-002
 Born           2   6.2972029215580116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9907100294990316     
 Born           1   2.8589559667910391E-002
 Born           2   6.2972029214500142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3244576662605914     
 Born           1   2.9728627440707697E-002
 Born           2   6.7601123741702884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4922815392414561     
 Born           1   2.8589559667926437E-002
 Born           2   6.2972029217435498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9907100295023934     
 Born           1   2.8589559667909901E-002
 Born           2   6.2972029208944243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1645294062147857     
 Born           1   2.8589559667928997E-002
 Born           2   6.2972029209764849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4984287448852922     
 Born           1   2.9728627440714521E-002
 Born           2   6.7601123741198568E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   589.22953098437756     
 Born           1   2.2251231769518355E-002
 Born           2   3.7960983970940699E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3956426438487277     
 Born           1   2.9728627440715586E-002
 Born           2   6.7601123742017452E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4922815392412465     
 Born           1   2.8589559667922527E-002
 Born           2   6.2972029211520511E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1645294062152507     
 Born           1   2.8589559667910672E-002
 Born           2   6.2972029202948009E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9907100295023170     
 Born           1   2.8589559667926350E-002
 Born           2   6.2972029208028716E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4984287448854521     
 Born           1   2.9728627440709116E-002
 Born           2   6.7601123746992002E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3243662592919634     
 Born           1   2.8589559667906262E-002
 Born           2   6.2972029215580116E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9907100294990316     
 Born           1   2.8589559667910391E-002
 Born           2   6.2972029214500142E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3244576662605914     
 Born           1   2.9728627440707697E-002
 Born           2   6.7601123741702884E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4922815392414561     
 Born           1   2.8589559667926437E-002
 Born           2   6.2972029217435498E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9907100295023934     
 Born           1   2.8589559667909901E-002
 Born           2   6.2972029208944243E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1645294062147857     
 Born           1   2.8589559667928997E-002
 Born           2   6.2972029209764849E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4984287448852922     
 Born           1   2.9728627440714521E-002
 Born           2   6.7601123741198568E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   20.057660100442007     
 Born           1   2.1982281696315151E-002
 Born           2   3.7595556434807365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2535340872103156     
 Born           1   2.9400783018459671E-002
 Born           2   6.7026627406797649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4566876799607535     
 Born           1   2.8272133300107714E-002
 Born           2   6.2432761783984012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1336375557623573     
 Born           1   2.8272133300088213E-002
 Born           2   6.2432761776492921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9194581521108578     
 Born           1   2.8272133300108537E-002
 Born           2   6.2432761777805076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4627707317784453     
 Born           1   2.9400783018460497E-002
 Born           2   6.7026627399237413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2626329198125381     
 Born           1   2.8272133300096463E-002
 Born           2   6.2432761780475453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9194581521076124     
 Born           1   2.8272133300094635E-002
 Born           2   6.2432761782628543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2627234338054194     
 Born           1   2.9400783018453294E-002
 Born           2   6.7026627406591095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4566876799609632     
 Born           1   2.8272133300101924E-002
 Born           2   6.2432761789239099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9194581521109377     
 Born           1   2.8272133300101001E-002
 Born           2   6.2432761781208129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1336375557618905     
 Born           1   2.8272133300107131E-002
 Born           2   6.2432761780476090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4627707317782903     
 Born           1   2.9400783018463859E-002
 Born           2   6.7026627408751856E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   578.71144738737371     
 Born           1   2.1982281696315151E-002
 Born           2   3.7595556434807365E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2535340872103156     
 Born           1   2.9400783018459671E-002
 Born           2   6.7026627406797649E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4566876799607535     
 Born           1   2.8272133300107714E-002
 Born           2   6.2432761783984012E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1336375557623573     
 Born           1   2.8272133300088213E-002
 Born           2   6.2432761776492921E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9194581521108578     
 Born           1   2.8272133300108537E-002
 Born           2   6.2432761777805076E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4627707317784453     
 Born           1   2.9400783018460497E-002
 Born           2   6.7026627399237413E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2626329198125381     
 Born           1   2.8272133300096463E-002
 Born           2   6.2432761780475453E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9194581521076124     
 Born           1   2.8272133300094635E-002
 Born           2   6.2432761782628543E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2627234338054194     
 Born           1   2.9400783018453294E-002
 Born           2   6.7026627406591095E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4566876799609632     
 Born           1   2.8272133300101924E-002
 Born           2   6.2432761789239099E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9194581521109377     
 Born           1   2.8272133300101001E-002
 Born           2   6.2432761781208129E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1336375557618905     
 Born           1   2.8272133300107131E-002
 Born           2   6.2432761780476090E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4627707317782903     
 Born           1   2.9400783018463859E-002
 Born           2   6.7026627408751856E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.702940246768030     
 Born           1   2.0911194166703267E-002
 Born           2   3.6106918373750165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6723266329639195     
 Born           1   2.8079536153407383E-002
 Born           2   6.4644416506985409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3167292012538043     
 Born           1   2.6993726770322954E-002
 Born           2   6.0198677600414840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0121598827041436     
 Born           1   2.6993726770307910E-002
 Born           2   6.0198677604442298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6392800443473519     
 Born           1   2.6993726770321570E-002
 Born           2   6.0198677602744749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225511218230905     
 Born           1   2.8079536153407209E-002
 Born           2   6.4644416506682781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0198817944447427     
 Born           1   2.6993726770308406E-002
 Born           2   6.0198677601907786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6392800443442805     
 Born           1   2.6993726770309392E-002
 Born           2   6.0198677601649407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0199686426834456     
 Born           1   2.8079536153410994E-002
 Born           2   6.4644416510547175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3167292012540042     
 Born           1   2.6993726770318038E-002
 Born           2   6.0198677601990213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6392800443474300     
 Born           1   2.6993726770308608E-002
 Born           2   6.0198677597365345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0121598827036933     
 Born           1   2.6993726770317378E-002
 Born           2   6.0198677601865909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3225511218229582     
 Born           1   2.8079536153405554E-002
 Born           2   6.4644416506660622E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   539.44389986141380     
 Born           1   2.0911194166703267E-002
 Born           2   3.6106918373750165E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6723266329639195     
 Born           1   2.8079536153407383E-002
 Born           2   6.4644416506985409E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3167292012538043     
 Born           1   2.6993726770322954E-002
 Born           2   6.0198677600414840E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0121598827041436     
 Born           1   2.6993726770307910E-002
 Born           2   6.0198677604442298E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6392800443473519     
 Born           1   2.6993726770321570E-002
 Born           2   6.0198677602744749E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3225511218230905     
 Born           1   2.8079536153407209E-002
 Born           2   6.4644416506682781E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0198817944447427     
 Born           1   2.6993726770308406E-002
 Born           2   6.0198677601907786E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6392800443442805     
 Born           1   2.6993726770309392E-002
 Born           2   6.0198677601649407E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0199686426834456     
 Born           1   2.8079536153410994E-002
 Born           2   6.4644416510547175E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3167292012540042     
 Born           1   2.6993726770318038E-002
 Born           2   6.0198677601990213E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6392800443474300     
 Born           1   2.6993726770308608E-002
 Born           2   6.0198677597365345E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0121598827036933     
 Born           1   2.6993726770317378E-002
 Born           2   6.0198677601865909E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3225511218229582     
 Born           1   2.8079536153405554E-002
 Born           2   6.4644416506660622E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.75508594541434     
 Born           1   1.7161138462448790E-002
 Born           2   3.0619546302732482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.6052454935657137     
 Born           1   2.3316412081451056E-002
 Born           2   5.5504124497623158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8415520348692729     
 Born           1   2.2392120298343521E-002
 Born           2   5.1643072786402170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5996566177498288     
 Born           1   2.2392120298332235E-002
 Born           2   5.1643072780804278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6879599836551411     
 Born           1   2.2392120298342148E-002
 Born           2   5.1643072787200841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8464082931522510     
 Born           1   2.3316412081450470E-002
 Born           2   5.5504124503249015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1956237751842345     
 Born           1   2.2392120298331025E-002
 Born           2   5.1643072788367537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6879599836526435     
 Born           1   2.2392120298333075E-002
 Born           2   5.1643072785733509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1956968005138049     
 Born           1   2.3316412081451483E-002
 Born           2   5.5504124496385507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8415520348694232     
 Born           1   2.2392120298351147E-002
 Born           2   5.1643072776727658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6879599836552170     
 Born           1   2.2392120298329772E-002
 Born           2   5.1643072785312574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5996566177494385     
 Born           1   2.2392120298345732E-002
 Born           2   5.1643072784581205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8464082931521442     
 Born           1   2.3316412081447632E-002
 Born           2   5.5504124498063249E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.05232288917983     
 Born           1   1.7161138462448790E-002
 Born           2   3.0619546302732482E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6052454935657137     
 Born           1   2.3316412081451056E-002
 Born           2   5.5504124497623158E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8415520348692729     
 Born           1   2.2392120298343521E-002
 Born           2   5.1643072786402170E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5996566177498288     
 Born           1   2.2392120298332235E-002
 Born           2   5.1643072780804278E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6879599836551411     
 Born           1   2.2392120298342148E-002
 Born           2   5.1643072787200841E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8464082931522510     
 Born           1   2.3316412081450470E-002
 Born           2   5.5504124503249015E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1956237751842345     
 Born           1   2.2392120298331025E-002
 Born           2   5.1643072788367537E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6879599836526435     
 Born           1   2.2392120298333075E-002
 Born           2   5.1643072785733509E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1956968005138049     
 Born           1   2.3316412081451483E-002
 Born           2   5.5504124496385507E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8415520348694232     
 Born           1   2.2392120298351147E-002
 Born           2   5.1643072776727658E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6879599836552170     
 Born           1   2.2392120298329772E-002
 Born           2   5.1643072785312574E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5996566177494385     
 Born           1   2.2392120298345732E-002
 Born           2   5.1643072784581205E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8464082931521442     
 Born           1   2.3316412081447632E-002
 Born           2   5.5504124498063249E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.924478912293196     
 Born           1   1.3652420469437319E-002
 Born           2   2.5239565071233474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8122962761654744     
 Born           1   1.8736953538530551E-002
 Born           2   4.6233783945738440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4121465040005243     
 Born           1   1.7974226424492930E-002
 Born           2   4.2979028032579286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2268109174730970     
 Born           1   1.7974226424486529E-002
 Born           2   4.2979028030616649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8281902495550311     
 Born           1   1.7974226424495549E-002
 Born           2   4.2979028029374472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4160441672141750     
 Born           1   1.8736953538528073E-002
 Born           2   4.6233783947504287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4506689115346654     
 Born           1   1.7974226424486251E-002
 Born           2   4.2979028030595358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8281902495530691     
 Born           1   1.7974226424483774E-002
 Born           2   4.2979028029375495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4507279469071852     
 Born           1   1.8736953538531383E-002
 Born           2   4.6233783950465148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4121465040006325     
 Born           1   1.7974226424489693E-002
 Born           2   4.2979028036866228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8281902495550799     
 Born           1   1.7974226424485405E-002
 Born           2   4.2979028031214282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2268109174727622     
 Born           1   1.7974226424491792E-002
 Born           2   4.2979028033525340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4160441672140869     
 Born           1   1.8736953538535352E-002
 Born           2   4.6233783942894164E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.95721199903414     
 Born           1   1.3652420469437319E-002
 Born           2   2.5239565071233474E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8122962761654744     
 Born           1   1.8736953538530551E-002
 Born           2   4.6233783945738440E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4121465040005243     
 Born           1   1.7974226424492930E-002
 Born           2   4.2979028032579286E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2268109174730970     
 Born           1   1.7974226424486529E-002
 Born           2   4.2979028030616649E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8281902495550311     
 Born           1   1.7974226424495549E-002
 Born           2   4.2979028029374472E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4160441672141750     
 Born           1   1.8736953538528073E-002
 Born           2   4.6233783947504287E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4506689115346654     
 Born           1   1.7974226424486251E-002
 Born           2   4.2979028030595358E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8281902495530691     
 Born           1   1.7974226424483774E-002
 Born           2   4.2979028029375495E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4507279469071852     
 Born           1   1.8736953538531383E-002
 Born           2   4.6233783950465148E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4121465040006325     
 Born           1   1.7974226424489693E-002
 Born           2   4.2979028036866228E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8281902495550799     
 Born           1   1.7974226424485405E-002
 Born           2   4.2979028031214282E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2268109174727622     
 Born           1   1.7974226424491792E-002
 Born           2   4.2979028033525340E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4160441672140869     
 Born           1   1.8736953538535352E-002
 Born           2   4.6233783942894164E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.774354051233868     
 Born           1   1.3340248443239647E-002
 Born           2   2.5018820024013099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9704586457474091     
 Born           1   1.8400187075930732E-002
 Born           2   4.6016322650792288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3499671391215842     
 Born           1   1.7642500585170799E-002
 Born           2   4.2764572759473197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1729169262341259     
 Born           1   1.7642500585159773E-002
 Born           2   4.2764572756887842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7037990609273375     
 Born           1   1.7642500585172787E-002
 Born           2   4.2764572752971040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3538323457111112     
 Born           1   1.8400187075928186E-002
 Born           2   4.6016322652185251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3429125323128215     
 Born           1   1.7642500585160731E-002
 Born           2   4.2764572754276975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7037990609254212     
 Born           1   1.7642500585161956E-002
 Born           2   4.2764572756905142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3429714082744595     
 Born           1   1.8400187075928158E-002
 Born           2   4.6016322650108428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3499671391216950     
 Born           1   1.7642500585166646E-002
 Born           2   4.2764572760807864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7037990609273925     
 Born           1   1.7642500585163149E-002
 Born           2   4.2764572755121535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1729169262338002     
 Born           1   1.7642500585173890E-002
 Born           2   4.2764572757248191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3538323457110331     
 Born           1   1.8400187075931634E-002
 Born           2   4.6016322646870106E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.47303856251153     
 Born           1   1.3340248443239647E-002
 Born           2   2.5018820024013099E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9704586457474091     
 Born           1   1.8400187075930732E-002
 Born           2   4.6016322650792288E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3499671391215842     
 Born           1   1.7642500585170799E-002
 Born           2   4.2764572759473197E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1729169262341259     
 Born           1   1.7642500585159773E-002
 Born           2   4.2764572756887842E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7037990609273375     
 Born           1   1.7642500585172787E-002
 Born           2   4.2764572752971040E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3538323457111112     
 Born           1   1.8400187075928186E-002
 Born           2   4.6016322652185251E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3429125323128215     
 Born           1   1.7642500585160731E-002
 Born           2   4.2764572754276975E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7037990609254212     
 Born           1   1.7642500585161956E-002
 Born           2   4.2764572756905142E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3429714082744595     
 Born           1   1.8400187075928158E-002
 Born           2   4.6016322650108428E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3499671391216950     
 Born           1   1.7642500585166646E-002
 Born           2   4.2764572760807864E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7037990609273925     
 Born           1   1.7642500585163149E-002
 Born           2   4.2764572755121535E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1729169262338002     
 Born           1   1.7642500585173890E-002
 Born           2   4.2764572757248191E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3538323457110331     
 Born           1   1.8400187075931634E-002
 Born           2   4.6016322646870106E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.220913709938173     
 Born           1   1.4215589034114661E-002
 Born           2   2.6948945600362681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1127610596546500     
 Born           1   1.9720207728614134E-002
 Born           2   4.9757999175729308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4030152452331022     
 Born           1   1.8900351211884527E-002
 Born           2   4.6235503061105116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2192031852284027     
 Born           1   1.8900351211872779E-002
 Born           2   4.6235503061266601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8102653220492093     
 Born           1   1.8900351211885363E-002
 Born           2   4.6235503060732496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4072504500502558     
 Born           1   1.9720207728614068E-002
 Born           2   4.9757999173655677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4352166615885436     
 Born           1   1.8900351211875350E-002
 Born           2   4.6235503057503803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8102653220471625     
 Born           1   1.8900351211872189E-002
 Born           2   4.6235503061781062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4352816787165206     
 Born           1   1.9720207728611581E-002
 Born           2   4.9757999174413202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4030152452332110     
 Born           1   1.8900351211884023E-002
 Born           2   4.6235503060496065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8102653220492511     
 Born           1   1.8900351211874063E-002
 Born           2   4.6235503061934171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2192031852280301     
 Born           1   1.8900351211882997E-002
 Born           2   4.6235503070104536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4072504500501692     
 Born           1   1.9720207728615963E-002
 Born           2   4.9757999174383407E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.32930370173989     
 Born           1   1.4215589034114661E-002
 Born           2   2.6948945600362681E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1127610596546500     
 Born           1   1.9720207728614134E-002
 Born           2   4.9757999175729308E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4030152452331022     
 Born           1   1.8900351211884527E-002
 Born           2   4.6235503061105116E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2192031852284027     
 Born           1   1.8900351211872779E-002
 Born           2   4.6235503061266601E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8102653220492093     
 Born           1   1.8900351211885363E-002
 Born           2   4.6235503060732496E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4072504500502558     
 Born           1   1.9720207728614068E-002
 Born           2   4.9757999173655677E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4352166615885436     
 Born           1   1.8900351211875350E-002
 Born           2   4.6235503057503803E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8102653220471625     
 Born           1   1.8900351211872189E-002
 Born           2   4.6235503061781062E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4352816787165206     
 Born           1   1.9720207728611581E-002
 Born           2   4.9757999174413202E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4030152452332110     
 Born           1   1.8900351211884023E-002
 Born           2   4.6235503060496065E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8102653220492511     
 Born           1   1.8900351211874063E-002
 Born           2   4.6235503061934171E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2192031852280301     
 Born           1   1.8900351211882997E-002
 Born           2   4.6235503070104536E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4072504500501692     
 Born           1   1.9720207728615963E-002
 Born           2   4.9757999174383407E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.651859510628853     
 Born           1   1.5158416852648909E-002
 Born           2   2.9005698760427359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4563318099547358     
 Born           1   2.1148731733097857E-002
 Born           2   5.3771558251230471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4624897679943500     
 Born           1   2.0262181516586510E-002
 Born           2   4.9959195720620551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2710856162408279     
 Born           1   2.0262181516578315E-002
 Born           2   4.9959195716086560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9296168830073452     
 Born           1   2.0262181516590712E-002
 Born           2   4.9959195717641150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4671274182798784     
 Born           1   2.1148731733093385E-002
 Born           2   5.3771558258123733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5386894926268284     
 Born           1   2.0262181516577233E-002
 Born           2   4.9959195714616308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9296168830051532     
 Born           1   2.0262181516573590E-002
 Born           2   4.9959195717658850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5387611772526966     
 Born           1   2.1148731733089687E-002
 Born           2   5.3771558256886421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4624897679944657     
 Born           1   2.0262181516591246E-002
 Born           2   4.9959195716433017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9296168830074043     
 Born           1   2.0262181516576525E-002
 Born           2   4.9959195713783234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2710856162404001     
 Born           1   2.0262181516593102E-002
 Born           2   4.9959195714395991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4671274182798089     
 Born           1   2.1148731733089180E-002
 Born           2   5.3771558257438470E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.19343020329273     
 Born           1   1.5158416852648909E-002
 Born           2   2.9005698760427359E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4563318099547358     
 Born           1   2.1148731733097857E-002
 Born           2   5.3771558251230471E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4624897679943500     
 Born           1   2.0262181516586510E-002
 Born           2   4.9959195720620551E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2710856162408279     
 Born           1   2.0262181516578315E-002
 Born           2   4.9959195716086560E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9296168830073452     
 Born           1   2.0262181516590712E-002
 Born           2   4.9959195717641150E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4671274182798784     
 Born           1   2.1148731733093385E-002
 Born           2   5.3771558258123733E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5386894926268284     
 Born           1   2.0262181516577233E-002
 Born           2   4.9959195714616308E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9296168830051532     
 Born           1   2.0262181516573590E-002
 Born           2   4.9959195717658850E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5387611772526966     
 Born           1   2.1148731733089687E-002
 Born           2   5.3771558256886421E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4624897679944657     
 Born           1   2.0262181516591246E-002
 Born           2   4.9959195716433017E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9296168830074043     
 Born           1   2.0262181516576525E-002
 Born           2   4.9959195713783234E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2710856162404001     
 Born           1   2.0262181516593102E-002
 Born           2   4.9959195714395991E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4671274182798089     
 Born           1   2.1148731733089180E-002
 Born           2   5.3771558257438470E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.836463092749554     
 Born           1   1.6122618975179810E-002
 Born           2   3.1089935056891548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9597288969633535     
 Born           1   2.2619055259056907E-002
 Born           2   5.7871711119286627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5257067697859097     
 Born           1   2.1664382995746998E-002
 Born           2   5.3763713098649012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262215533858848     
 Born           1   2.1664382995739778E-002
 Born           2   5.3763713093724410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0564662077496068     
 Born           1   2.1664382995749416E-002
 Born           2   5.3763713093703478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5307596561245995     
 Born           1   2.2619055259058000E-002
 Born           2   5.7871711122503719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6486599602540881     
 Born           1   2.1664382995740847E-002
 Born           2   5.3763713092499674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0564662077472562     
 Born           1   2.1664382995736465E-002
 Born           2   5.3763713099888146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6487385114069646     
 Born           1   2.2619055259061167E-002
 Born           2   5.7871711114380958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5257067697860340     
 Born           1   2.1664382995748705E-002
 Born           2   5.3763713091252164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0564662077496756     
 Born           1   2.1664382995741478E-002
 Born           2   5.3763713091990730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3262215533854151     
 Born           1   2.1664382995743144E-002
 Born           2   5.3763713091704609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5307596561245007     
 Born           1   2.2619055259064807E-002
 Born           2   5.7871711107323012E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.82320196721224     
 Born           1   1.6122618975179810E-002
 Born           2   3.1089935056891548E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9597288969633535     
 Born           1   2.2619055259056907E-002
 Born           2   5.7871711119286627E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5257067697859097     
 Born           1   2.1664382995746998E-002
 Born           2   5.3763713098649012E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3262215533858848     
 Born           1   2.1664382995739778E-002
 Born           2   5.3763713093724410E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0564662077496068     
 Born           1   2.1664382995749416E-002
 Born           2   5.3763713093703478E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5307596561245995     
 Born           1   2.2619055259058000E-002
 Born           2   5.7871711122503719E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6486599602540881     
 Born           1   2.1664382995740847E-002
 Born           2   5.3763713092499674E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0564662077472562     
 Born           1   2.1664382995736465E-002
 Born           2   5.3763713099888146E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6487385114069646     
 Born           1   2.2619055259061167E-002
 Born           2   5.7871711114380958E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5257067697860340     
 Born           1   2.1664382995748705E-002
 Born           2   5.3763713091252164E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0564662077496756     
 Born           1   2.1664382995741478E-002
 Born           2   5.3763713091990730E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3262215533854151     
 Born           1   2.1664382995743144E-002
 Born           2   5.3763713091704609E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5307596561245007     
 Born           1   2.2619055259064807E-002
 Born           2   5.7871711107323012E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.424766936592682     
 Born           1   1.7026316952895484E-002
 Born           2   3.3028829810072465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.503556164520266     
 Born           1   2.4007941733768860E-002
 Born           2   6.1721194796685564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5871324364478083     
 Born           1   2.2989332189512008E-002
 Born           2   5.7336013151997952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3797850665090947     
 Born           1   2.2989332189500385E-002
 Born           2   5.7336013151613602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1797098595242801     
 Born           1   2.2989332189518021E-002
 Born           2   5.7336013154184347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5925775515876253     
 Born           1   2.4007941733771517E-002
 Born           2   6.1721194799128719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7555022097641064     
 Born           1   2.2989332189498196E-002
 Born           2   5.7336013156218527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1797098595218163     
 Born           1   2.2989332189499258E-002
 Born           2   5.7336013152589486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7555872350046853     
 Born           1   2.4007941733774761E-002
 Born           2   6.1721194801538995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5871324364479242     
 Born           1   2.2989332189513632E-002
 Born           2   5.7336013155364000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1797098595243756     
 Born           1   2.2989332189498373E-002
 Born           2   5.7336013149430642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3797850665085796     
 Born           1   2.2989332189512976E-002
 Born           2   5.7336013156092739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5925775515875440     
 Born           1   2.4007941733776957E-002
 Born           2   6.1721194797543995E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.54751825241641     
 Born           1   1.7026316952895484E-002
 Born           2   3.3028829810072465E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.503556164520266     
 Born           1   2.4007941733768860E-002
 Born           2   6.1721194796685564E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5871324364478083     
 Born           1   2.2989332189512008E-002
 Born           2   5.7336013151997952E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3797850665090947     
 Born           1   2.2989332189500385E-002
 Born           2   5.7336013151613602E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1797098595242801     
 Born           1   2.2989332189518021E-002
 Born           2   5.7336013154184347E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5925775515876253     
 Born           1   2.4007941733771517E-002
 Born           2   6.1721194799128719E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7555022097641064     
 Born           1   2.2989332189498196E-002
 Born           2   5.7336013156218527E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1797098595218163     
 Born           1   2.2989332189499258E-002
 Born           2   5.7336013152589486E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7555872350046853     
 Born           1   2.4007941733774761E-002
 Born           2   6.1721194801538995E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5871324364479242     
 Born           1   2.2989332189513632E-002
 Born           2   5.7336013155364000E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1797098595243756     
 Born           1   2.2989332189498373E-002
 Born           2   5.7336013149430642E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3797850665085796     
 Born           1   2.2989332189512976E-002
 Born           2   5.7336013156092739E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5925775515875440     
 Born           1   2.4007941733776957E-002
 Born           2   6.1721194797543995E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.679766005338422     
 Born           1   1.7752176291482707E-002
 Born           2   3.4577043840099294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.869319285170596     
 Born           1   2.5133207581058366E-002
 Born           2   6.4825081070446326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6381181256405593     
 Born           1   2.4063064340973817E-002
 Born           2   6.0216644774970937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4242372210500351     
 Born           1   2.4063064340956220E-002
 Born           2   6.0216644775085388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2819983549902205     
 Born           1   2.4063064340973443E-002
 Born           2   6.0216644775355151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6438802806986905     
 Born           1   2.5133207581051011E-002
 Born           2   6.4825081075892910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8441762888937125     
 Born           1   2.4063064340956990E-002
 Born           2   6.0216644775588695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2819983549876097     
 Born           1   2.4063064340958177E-002
 Born           2   6.0216644776178725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8442665378043825     
 Born           1   2.5133207581051090E-002
 Born           2   6.4825081083496705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6381181256407147     
 Born           1   2.4063064340979819E-002
 Born           2   6.0216644774337201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2819983549903164     
 Born           1   2.4063064340960436E-002
 Born           2   6.0216644772869733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4242372210495045     
 Born           1   2.4063064340975129E-002
 Born           2   6.0216644772993597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6438802806986113     
 Born           1   2.5133207581056895E-002
 Born           2   6.4825081073448821E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.62377575252253     
 Born           1   1.7752176291482707E-002
 Born           2   3.4577043840099294E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.869319285170596     
 Born           1   2.5133207581058366E-002
 Born           2   6.4825081070446326E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6381181256405593     
 Born           1   2.4063064340973817E-002
 Born           2   6.0216644774970937E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4242372210500351     
 Born           1   2.4063064340956220E-002
 Born           2   6.0216644775085388E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2819983549902205     
 Born           1   2.4063064340973443E-002
 Born           2   6.0216644775355151E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6438802806986905     
 Born           1   2.5133207581051011E-002
 Born           2   6.4825081075892910E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8441762888937125     
 Born           1   2.4063064340956990E-002
 Born           2   6.0216644775588695E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2819983549876097     
 Born           1   2.4063064340958177E-002
 Born           2   6.0216644776178725E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8442665378043825     
 Born           1   2.5133207581051090E-002
 Born           2   6.4825081083496705E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6381181256407147     
 Born           1   2.4063064340979819E-002
 Born           2   6.0216644774337201E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2819983549903164     
 Born           1   2.4063064340960436E-002
 Born           2   6.0216644772869733E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4242372210495045     
 Born           1   2.4063064340975129E-002
 Born           2   6.0216644772993597E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6438802806986113     
 Born           1   2.5133207581056895E-002
 Born           2   6.4825081073448821E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.505530786127721     
 Born           1   1.8170660494754208E-002
 Born           2   3.5465230106325650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.772925715430331     
 Born           1   2.5788510524086487E-002
 Born           2   6.6625200410999245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6685294052225303     
 Born           1   2.4688492380389830E-002
 Born           2   6.1887399615710950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4507464569105608     
 Born           1   2.4688492380368451E-002
 Born           2   6.1887399617327252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3430044782939050     
 Born           1   2.4688492380388800E-002
 Born           2   6.1887399619129589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6744750791037963     
 Born           1   2.5788510524086025E-002
 Born           2   6.6625200409578032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8970614625037925     
 Born           1   2.4688492380377292E-002
 Born           2   6.1887399615205983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3430044782912276     
 Born           1   2.4688492380367359E-002
 Born           2   6.1887399621272419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8971547289404493     
 Born           1   2.5788510524098664E-002
 Born           2   6.6625200400522897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6685294052226414     
 Born           1   2.4688492380382451E-002
 Born           2   6.1887399622120753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3430044782939765     
 Born           1   2.4688492380362442E-002
 Born           2   6.1887399621982138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4507464569099753     
 Born           1   2.4688492380392738E-002
 Born           2   6.1887399613915416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6744750791037035     
 Born           1   2.5788510524092454E-002
 Born           2   6.6625200406319083E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.16735052002446     
 Born           1   1.8170660494754208E-002
 Born           2   3.5465230106325650E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.772925715430331     
 Born           1   2.5788510524086487E-002
 Born           2   6.6625200410999245E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6685294052225303     
 Born           1   2.4688492380389830E-002
 Born           2   6.1887399615710950E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4507464569105608     
 Born           1   2.4688492380368451E-002
 Born           2   6.1887399617327252E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3430044782939050     
 Born           1   2.4688492380388800E-002
 Born           2   6.1887399619129589E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6744750791037963     
 Born           1   2.5788510524086025E-002
 Born           2   6.6625200409578032E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8970614625037925     
 Born           1   2.4688492380377292E-002
 Born           2   6.1887399615205983E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3430044782912276     
 Born           1   2.4688492380367359E-002
 Born           2   6.1887399621272419E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8971547289404493     
 Born           1   2.5788510524098664E-002
 Born           2   6.6625200400522897E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6685294052226414     
 Born           1   2.4688492380382451E-002
 Born           2   6.1887399622120753E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3430044782939765     
 Born           1   2.4688492380362442E-002
 Born           2   6.1887399621982138E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4507464569099753     
 Born           1   2.4688492380392738E-002
 Born           2   6.1887399613915416E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6744750791037035     
 Born           1   2.5788510524092454E-002
 Born           2   6.6625200406319083E-005
 end RHOVAL
10.11.2023 12:15:09:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:09:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71355949
          p =  0.74841991
          d =  9.54871294
          ns   9.54871294
          -------------------
          TOT 11.00703525
   ==========================
      2   s =  0.71021450
          p =  0.70491207
          d =  9.54103198
          ns   9.54103198
          -------------------
          TOT 10.95231896
   ==========================
      3   s =  0.71020857
          p =  0.70490921
          d =  9.54103151
          ns   9.54103151
          -------------------
          TOT 10.95231001
   ==========================
      4   s =  0.71020857
          p =  0.70490921
          d =  9.54103151
          ns   9.54103151
          -------------------
          TOT 10.95231001
   ==========================
      5   s =  0.71020857
          p =  0.70490921
          d =  9.54103151
          ns   9.54103151
          -------------------
          TOT 10.95231001
   ==========================
      6   s =  0.71021450
          p =  0.70491207
          d =  9.54103198
          ns   9.54103198
          -------------------
          TOT 10.95231896
   ==========================
      7   s =  0.71020857
          p =  0.70490921
          d =  9.54103151
          ns   9.54103151
          -------------------
          TOT 10.95231001
   ==========================
      8   s =  0.71020857
          p =  0.70490921
          d =  9.54103151
          ns   9.54103151
          -------------------
          TOT 10.95231001
   ==========================
      9   s =  0.71021450
          p =  0.70491207
          d =  9.54103198
          ns   9.54103198
          -------------------
          TOT 10.95231896
   ==========================
     10   s =  0.71020857
          p =  0.70490921
          d =  9.54103151
          ns   9.54103151
          -------------------
          TOT 10.95231001
   ==========================
     11   s =  0.71020857
          p =  0.70490921
          d =  9.54103151
          ns   9.54103151
          -------------------
          TOT 10.95231001
   ==========================
     12   s =  0.71020857
          p =  0.70490921
          d =  9.54103151
          ns   9.54103151
          -------------------
          TOT 10.95231001
   ==========================
     13   s =  0.71021450
          p =  0.70491207
          d =  9.54103198
          ns   9.54103198
          -------------------
          TOT 10.95231896

############################################

10.11.2023 12:15:09:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:09:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:15:09:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:09:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.007035
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =     0.007035

  Atom    2 charge in wigner seitz cell =   28.952319
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047681

  Atom    3 charge in wigner seitz cell =   28.952310
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047690

  Atom    4 charge in wigner seitz cell =   28.952310
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047690

  Atom    5 charge in wigner seitz cell =   28.952310
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047690

  Atom    6 charge in wigner seitz cell =   28.952319
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047681

  Atom    7 charge in wigner seitz cell =   28.952310
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047690

  Atom    8 charge in wigner seitz cell =   28.952310
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047690

  Atom    9 charge in wigner seitz cell =   28.952319
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047681

  Atom   10 charge in wigner seitz cell =   28.952310
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047690

  Atom   11 charge in wigner seitz cell =   28.952310
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047690

  Atom   12 charge in wigner seitz cell =   28.952310
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047690

  Atom   13 charge in wigner seitz cell =   28.952319
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  10 charge neutrality in unit cell =    -0.047681

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:15:09:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:09:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:09:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:09:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:15:09:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:09:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:09:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:09:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:15:10:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:10:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:10:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:10:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:10:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:10:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  5.5475D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.0787D-02
      rms-error for atom  2 :v+ + v- =  5.1374D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  2.0945D-02
      rms-error for atom  3 :v+ + v- =  5.1365D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  2.0946D-02
      rms-error for atom  4 :v+ + v- =  5.1365D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  2.0946D-02
      rms-error for atom  5 :v+ + v- =  5.1365D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  2.0946D-02
      rms-error for atom  6 :v+ + v- =  5.1374D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  2.0945D-02
      rms-error for atom  7 :v+ + v- =  5.1365D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  2.0946D-02
      rms-error for atom  8 :v+ + v- =  5.1365D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  2.0946D-02
      rms-error for atom  9 :v+ + v- =  5.1374D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  2.0945D-02
      rms-error for atom 10 :v+ + v- =  5.1365D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  2.0946D-02
      rms-error for atom 11 :v+ + v- =  5.1365D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  2.0946D-02
      rms-error for atom 12 :v+ + v- =  5.1365D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  2.0946D-02
      rms-error for atom 13 :v+ + v- =  5.1374D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  2.0945D-02
      ITERATION  10 average rms-error : v+ + v- =  2.1563D-02
10.11.2023 12:15:10:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:10:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.9639252454199353E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   9.1702089628550593E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   1.8243563252510021E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.1496033563729547E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.1808188663246675E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   7.2706579403291602E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   4.4970288775381527E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.7678871898554707E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   3.1939731525302417E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.5743443661047204E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   6.9013211271456166E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.0417368456671476E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.1719741104493239E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.3184564967823207E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.2216814893625575E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.5531723638398801E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.2793212785669035E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.5373529622785093E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   8.0455230236523337E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.7192313104961782E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3507125996781394E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   4.5977843028312231E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.0911109237254139E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5931730559487271E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.7426341086168987E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2606851472982075E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.5181012189188246E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.4019878701218699E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2540288397024393E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.5322702410753852E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6205806644613072E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.0841870226093959E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6205806644602084E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   9.4110461577152480E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2540288397082961E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7468964092353513E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   2.1714513709370859E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5340579550758224E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   7.0030691386684065E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   7.3162699814976458E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.0228332332243425E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.3611333927428414E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   6.6904637630387889E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   3.9188611431052082E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.5461416116275679E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1305060285059685E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5924104071803631E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4220826572484943E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.3932055685328382E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   4.3179208595570259E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   5.8233722819119141E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7683157177435572E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.0672997487753530E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0796032672734952E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7793451060843744E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.5492212977291280E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.6323192294273797E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   5.6213975480868774E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   6.8743476086615626E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4234086550014981E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5016461358334708E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4351060722987257E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   2.5188698318865707E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   6.2873642981954049E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5924104067622964E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1305060285051370E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   3.3442742525742251E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4220826572489291E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7793451060842015E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.1733531171744266E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.0672997487748847E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7683157177428297E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   2.5243343012557283E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0796032672781253E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   2.6311393732027750E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.3158716979862687E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4351060722944488E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   8.7246427533735784E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4234086558816067E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.4400704834656988E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5016461358336559E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   6.1571191525853807E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.3643265058085198E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.0342520444914195E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.0625612623832755E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1305060285071839E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5924104071807962E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4220826572481593E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   3.4117435995178200E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.8342472636571125E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   2.9647198009178355E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7683157177435079E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.0672997487759255E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0796032672734892E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7793451060846801E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.9156132695627510E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.0287268560304752E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.2461536485969820E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   4.9497921655352654E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4234086550013294E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5016461358333846E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4351060722987420E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.9612604513453842E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5931730559485704E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.3533867707673775E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2606851472984460E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.2441777951957495E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   6.7753918209970489E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2540288397027548E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   5.0469500743315419E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6205806644613528E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   2.3883159485547544E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6205806644604258E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   4.8540596976249680E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2540288397082669E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7790508633525398E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.8962955784800572E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5340579550757931E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   5.9285872631001699E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   5.0817236836716407E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.4691927347026873E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   3.5602530960548824E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.8158236751730376E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.8603522839649218E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5924104067622080E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1305060285069308E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.1084878289374910E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4220826572489193E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7793451060843744E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   5.8366714530497530E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.0672997487751541E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7683157177424833E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   9.3607348238546929E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0796032672780678E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   8.5671369315972183E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.4055461983234121E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4351060722944279E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.2099679767930079E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4234086558814942E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   4.7237035557530984E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5016461358336448E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.1969097757038554E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   9.0781443526922793E-018
 cutting pot. ispin           1 iatom           8 ilm           5 rms   6.5895273811332280E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5924104067619467E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1305060285060341E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.3423961368936920E-018
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4220826572485312E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7793451060844872E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.0633943861864271E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.0672997487746841E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7683157177426221E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.4709271814022612E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0796032672776439E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   3.2203864861853716E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   3.4848729524400066E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4351060722944204E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   7.9561355207001562E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4234086558814820E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   5.4456018830428015E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5016461358335475E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.8848284557184854E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.2308549875043213E-015
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5931730559489688E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.8312745858313870E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2606851472986856E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   6.2812508161018732E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.9172356556143433E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2540288397028426E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.5343480797611710E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6205806644619491E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.4161710221893527E-016
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6205806644602529E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.4049224419599909E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2540288397084777E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7604840385090182E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.8617815329572037E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5340579550758714E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.0794333914503628E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.1979827448924814E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.5163488177997080E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.0323825951558647E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   2.6168589623271425E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   4.1479422453397220E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   3.4394245705692051E-018
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1305060285051397E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5924104071804265E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4220826572478514E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.7915888744311228E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.7651782044221276E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.2035992732972086E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7683157177437546E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.0672997487752386E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0796032672733033E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7793451060843722E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.7448214889700891E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   3.6727065260867631E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   5.2637282910374576E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.1427230666529088E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4234086550014303E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5016461358333084E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4351060722987189E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   7.3307431219479426E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.8855280035180703E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5924104067621110E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1305060285073130E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   3.5495561419113775E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4220826572482297E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7793451060844188E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.9145514608342129E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.0672997487753422E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7683157177424936E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   9.0010813405743267E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0796032672778125E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   8.8656119505912827E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.7211485301699925E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4351060722944274E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   3.2264610354522049E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4234086558815416E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.9307980824354195E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5016461358334634E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   3.2137318275292478E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.2795485424796529E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.8390461127488430E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   3.6434386082279297E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1305060285066950E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5924104071804357E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4220826572481994E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.7283303291981314E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.2255584738847469E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.9761914320768040E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7683157177431686E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.0672997487754707E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0796032672732897E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7793451060846238E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.0532157670269732E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   3.1200955524924108E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.2748825999163206E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.5698595748594848E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4234086550011593E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5016461358333911E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4351060722986981E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   7.5229174851703628E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5931730559488393E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.8205285438623924E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2606851472993329E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   5.0581075707145164E-018
 cutting pot. ispin           1 iatom          13 ilm           9 rms   6.2343240744697626E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2540288397029309E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.6121307459192482E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6205806644619594E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   9.0372919891277360E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6205806644603396E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.0527505729815196E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2540288397082896E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7684670313304613E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.8071073323138764E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5340579550758348E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.4492577311471544E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   2.9372234677535033E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.8865158254451840E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   8.2071971332088771E-018
10.11.2023 12:15:10:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:10:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:10:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:10:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.94900318 p =  -428.94172903

       valence  contribution :  s =    -0.29166963 p =    -0.20776569
                                d =    -1.85805329
                                ns      0.00118933
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.24703149
                                   band energy per atom :   -2.3562992808

     coulomb  contribution :   0   1423.62213832  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00000566
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.62214398

     ex.-cor. contribution :   0   -130.10413340  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00183736
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10229604

     eff. pot. contribution     :  -2703.73936525
     total double counting contribution                 :  -1410.21951731

   Total contribution of atom  1 = -3309.46654880
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91463344 p =  -428.87202950

       valence  contribution :  s =    -0.27748995 p =    -0.19069021
                                d =    -1.79675760
                                ns      0.00130422
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.05029648
                                   band energy per atom :   -2.2636335391

     coulomb  contribution :   0   1422.88939760  1     -0.00010353
                               2      0.00000403  3     -0.00000104
                               4      0.00000583
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.88930289

     ex.-cor. contribution :   0   -130.06696200  1     -0.00007098
                               2     -0.00000543  3     -0.00000067
                               4      0.00190151
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06513757

     eff. pot. contribution     :  -2703.18990878
     total double counting contribution                 :  -1410.36574345

   Total contribution of atom  2 = -3309.41603993
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91464085 p =  -428.87204495

       valence  contribution :  s =    -0.27748657 p =    -0.19069303
                                d =    -1.79676821
                                ns      0.00130414
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.05032947
                                   band energy per atom :   -2.2636436668

     coulomb  contribution :   0   1422.88920976  1     -0.00010351
                               2      0.00000403  3     -0.00000104
                               4      0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.88911507

     ex.-cor. contribution :   0   -130.06695476  1     -0.00007094
                               2     -0.00000543  3     -0.00000067
                               4      0.00190136
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06513044

     eff. pot. contribution     :  -2703.18968260
     total double counting contribution                 :  -1410.36569797

   Total contribution of atom  3 = -3309.41602744
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91464085 p =  -428.87204495

       valence  contribution :  s =    -0.27748657 p =    -0.19069303
                                d =    -1.79676821
                                ns      0.00130414
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.05032947
                                   band energy per atom :   -2.2636436668

     coulomb  contribution :   0   1422.88920976  1     -0.00010351
                               2      0.00000403  3     -0.00000104
                               4      0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.88911507

     ex.-cor. contribution :   0   -130.06695476  1     -0.00007094
                               2     -0.00000543  3     -0.00000067
                               4      0.00190136
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06513044

     eff. pot. contribution     :  -2703.18968260
     total double counting contribution                 :  -1410.36569797

   Total contribution of atom  4 = -3309.41602744
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91464085 p =  -428.87204495

       valence  contribution :  s =    -0.27748657 p =    -0.19069303
                                d =    -1.79676821
                                ns      0.00130414
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.05032947
                                   band energy per atom :   -2.2636436668

     coulomb  contribution :   0   1422.88920976  1     -0.00010351
                               2      0.00000403  3     -0.00000104
                               4      0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.88911507

     ex.-cor. contribution :   0   -130.06695476  1     -0.00007094
                               2     -0.00000543  3     -0.00000067
                               4      0.00190136
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06513044

     eff. pot. contribution     :  -2703.18968260
     total double counting contribution                 :  -1410.36569797

   Total contribution of atom  5 = -3309.41602744
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91463344 p =  -428.87202950

       valence  contribution :  s =    -0.27748995 p =    -0.19069021
                                d =    -1.79675760
                                ns      0.00130422
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.05029648
                                   band energy per atom :   -2.2636335391

     coulomb  contribution :   0   1422.88939760  1     -0.00010353
                               2      0.00000403  3     -0.00000104
                               4      0.00000583
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.88930289

     ex.-cor. contribution :   0   -130.06696200  1     -0.00007098
                               2     -0.00000543  3     -0.00000067
                               4      0.00190151
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06513757

     eff. pot. contribution     :  -2703.18990878
     total double counting contribution                 :  -1410.36574345

   Total contribution of atom  6 = -3309.41603993
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91464085 p =  -428.87204495

       valence  contribution :  s =    -0.27748657 p =    -0.19069303
                                d =    -1.79676821
                                ns      0.00130414
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.05032947
                                   band energy per atom :   -2.2636436668

     coulomb  contribution :   0   1422.88920976  1     -0.00010351
                               2      0.00000403  3     -0.00000104
                               4      0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.88911507

     ex.-cor. contribution :   0   -130.06695476  1     -0.00007094
                               2     -0.00000543  3     -0.00000067
                               4      0.00190136
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06513044

     eff. pot. contribution     :  -2703.18968260
     total double counting contribution                 :  -1410.36569797

   Total contribution of atom  7 = -3309.41602744
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91464085 p =  -428.87204495

       valence  contribution :  s =    -0.27748657 p =    -0.19069303
                                d =    -1.79676821
                                ns      0.00130414
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.05032947
                                   band energy per atom :   -2.2636436668

     coulomb  contribution :   0   1422.88920976  1     -0.00010351
                               2      0.00000403  3     -0.00000104
                               4      0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.88911507

     ex.-cor. contribution :   0   -130.06695476  1     -0.00007094
                               2     -0.00000543  3     -0.00000067
                               4      0.00190136
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06513044

     eff. pot. contribution     :  -2703.18968260
     total double counting contribution                 :  -1410.36569797

   Total contribution of atom  8 = -3309.41602744
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91463344 p =  -428.87202950

       valence  contribution :  s =    -0.27748995 p =    -0.19069021
                                d =    -1.79675760
                                ns      0.00130422
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.05029648
                                   band energy per atom :   -2.2636335391

     coulomb  contribution :   0   1422.88939760  1     -0.00010353
                               2      0.00000403  3     -0.00000104
                               4      0.00000583
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.88930289

     ex.-cor. contribution :   0   -130.06696200  1     -0.00007098
                               2     -0.00000543  3     -0.00000067
                               4      0.00190151
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06513757

     eff. pot. contribution     :  -2703.18990878
     total double counting contribution                 :  -1410.36574345

   Total contribution of atom  9 = -3309.41603993
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91464085 p =  -428.87204495

       valence  contribution :  s =    -0.27748657 p =    -0.19069303
                                d =    -1.79676821
                                ns      0.00130414
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.05032947
                                   band energy per atom :   -2.2636436668

     coulomb  contribution :   0   1422.88920976  1     -0.00010351
                               2      0.00000403  3     -0.00000104
                               4      0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.88911507

     ex.-cor. contribution :   0   -130.06695476  1     -0.00007094
                               2     -0.00000543  3     -0.00000067
                               4      0.00190136
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06513044

     eff. pot. contribution     :  -2703.18968260
     total double counting contribution                 :  -1410.36569797

   Total contribution of atom 10 = -3309.41602744
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91464085 p =  -428.87204495

       valence  contribution :  s =    -0.27748657 p =    -0.19069303
                                d =    -1.79676821
                                ns      0.00130414
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.05032947
                                   band energy per atom :   -2.2636436668

     coulomb  contribution :   0   1422.88920976  1     -0.00010351
                               2      0.00000403  3     -0.00000104
                               4      0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.88911507

     ex.-cor. contribution :   0   -130.06695476  1     -0.00007094
                               2     -0.00000543  3     -0.00000067
                               4      0.00190136
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06513044

     eff. pot. contribution     :  -2703.18968260
     total double counting contribution                 :  -1410.36569797

   Total contribution of atom 11 = -3309.41602744
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91464085 p =  -428.87204495

       valence  contribution :  s =    -0.27748657 p =    -0.19069303
                                d =    -1.79676821
                                ns      0.00130414
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.05032947
                                   band energy per atom :   -2.2636436668

     coulomb  contribution :   0   1422.88920976  1     -0.00010351
                               2      0.00000403  3     -0.00000104
                               4      0.00000584
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.88911507

     ex.-cor. contribution :   0   -130.06695476  1     -0.00007094
                               2     -0.00000543  3     -0.00000067
                               4      0.00190136
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06513044

     eff. pot. contribution     :  -2703.18968260
     total double counting contribution                 :  -1410.36569797

   Total contribution of atom 12 = -3309.41602744
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91463344 p =  -428.87202950

       valence  contribution :  s =    -0.27748995 p =    -0.19069021
                                d =    -1.79675760
                                ns      0.00130422
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.05029648
                                   band energy per atom :   -2.2636335391

     coulomb  contribution :   0   1422.88939760  1     -0.00010353
                               2      0.00000403  3     -0.00000104
                               4      0.00000583
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.88930289

     ex.-cor. contribution :   0   -130.06696200  1     -0.00007098
                               2     -0.00000543  3     -0.00000067
                               4      0.00190151
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06513757

     eff. pot. contribution     :  -2703.18990878
     total double counting contribution                 :  -1410.36574345

   Total contribution of atom 13 = -3309.41603993
                                   sum of band energies :  -29.5199827713
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45892807
                                eV  :  -585354.97168359
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:15:10:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           11
10.11.2023 12:15:10:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.2861037857654     
 Born           1   1.8807552348078301E-002
 Born           2   2.5284762617866576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5099598161397916     
 Born           1   2.3764589178485430E-002
 Born           2   4.1830028053616136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8423470076139523     
 Born           1   2.2999755910868752E-002
 Born           2   3.9237522486643412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8421177645737785     
 Born           1   2.2999755910844872E-002
 Born           2   3.9237522485607680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6824590873032887     
 Born           1   2.2999755910853764E-002
 Born           2   3.9237522487127799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8423179674030803     
 Born           1   2.3764589178485392E-002
 Born           2   4.1830028048974301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6844357434662216     
 Born           1   2.2999755910854850E-002
 Born           2   3.9237522497117388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6842065004262334     
 Born           1   2.2999755910840795E-002
 Born           2   3.9237522496746712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6844357319758316     
 Born           1   2.3764589178484039E-002
 Born           2   4.1830028048400256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8423470076139643     
 Born           1   2.2999755910838800E-002
 Born           2   3.9237522491807372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6824590873033163     
 Born           1   2.2999755910849708E-002
 Born           2   3.9237522498726784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8421177645742643     
 Born           1   2.2999755910873245E-002
 Born           2   3.9237522491159968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8423179674029653     
 Born           1   2.3764589178499669E-002
 Born           2   4.1830028013060842E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.1586191855758     
 Born           1   1.8807552348078301E-002
 Born           2   2.5284762617866576E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9181427479694806     
 Born           1   2.3764589178485430E-002
 Born           2   4.1830028053616136E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8423470076139523     
 Born           1   2.2999755910868752E-002
 Born           2   3.9237522486643412E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8421177645737785     
 Born           1   2.2999755910844872E-002
 Born           2   3.9237522485607680E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6824590873032887     
 Born           1   2.2999755910853764E-002
 Born           2   3.9237522487127799E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8423179674030803     
 Born           1   2.3764589178485392E-002
 Born           2   4.1830028048974301E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6844357434662216     
 Born           1   2.2999755910854850E-002
 Born           2   3.9237522497117388E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6842065004262334     
 Born           1   2.2999755910840795E-002
 Born           2   3.9237522496746712E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6844357319758316     
 Born           1   2.3764589178484039E-002
 Born           2   4.1830028048400256E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8423470076139643     
 Born           1   2.2999755910838800E-002
 Born           2   3.9237522491807372E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6824590873033163     
 Born           1   2.2999755910849708E-002
 Born           2   3.9237522498726784E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8421177645742643     
 Born           1   2.2999755910873245E-002
 Born           2   3.9237522491159968E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8423179674029653     
 Born           1   2.3764589178499669E-002
 Born           2   4.1830028013060842E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.278976919659257     
 Born           1   1.8641647751894842E-002
 Born           2   2.5020069789140139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4353899164044259     
 Born           1   2.3554039592532355E-002
 Born           2   4.1395569185259911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8355789077386273     
 Born           1   2.2796661904723646E-002
 Born           2   3.8830390320468938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8353501250148634     
 Born           1   2.2796661904706621E-002
 Born           2   3.8830390309900291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6689280668752531     
 Born           1   2.2796661904722040E-002
 Born           2   3.8830390319806687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8355499578224355     
 Born           1   2.3554039592536734E-002
 Born           2   4.1395569176943450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6709000942591281     
 Born           1   2.2796661904704522E-002
 Born           2   3.8830390318542257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6706713115326277     
 Born           1   2.2796661904706507E-002
 Born           2   3.8830390322701216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6709000828107046     
 Born           1   2.3554039592536678E-002
 Born           2   4.1395569179516147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8355789077386468     
 Born           1   2.2796661904727938E-002
 Born           2   3.8830390300945520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6689280668752806     
 Born           1   2.2796661904705202E-002
 Born           2   3.8830390319547875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8353501250153443     
 Born           1   2.2796661904732753E-002
 Born           2   3.8830390338553946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8355499578223222     
 Born           1   2.3554039592565412E-002
 Born           2   4.1395569154320827E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.1145144024572     
 Born           1   1.8641647751894842E-002
 Born           2   2.5020069789140139E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8398265042570721     
 Born           1   2.3554039592532355E-002
 Born           2   4.1395569185259911E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8355789077386273     
 Born           1   2.2796661904723646E-002
 Born           2   3.8830390320468938E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8353501250148634     
 Born           1   2.2796661904706621E-002
 Born           2   3.8830390309900291E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6689280668752531     
 Born           1   2.2796661904722040E-002
 Born           2   3.8830390319806687E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8355499578224355     
 Born           1   2.3554039592536734E-002
 Born           2   4.1395569176943450E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6709000942591281     
 Born           1   2.2796661904704522E-002
 Born           2   3.8830390318542257E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6706713115326277     
 Born           1   2.2796661904706507E-002
 Born           2   3.8830390322701216E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6709000828107046     
 Born           1   2.3554039592536678E-002
 Born           2   4.1395569179516147E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8355789077386468     
 Born           1   2.2796661904727938E-002
 Born           2   3.8830390300945520E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6689280668752806     
 Born           1   2.2796661904705202E-002
 Born           2   3.8830390319547875E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8353501250153443     
 Born           1   2.2796661904732753E-002
 Born           2   3.8830390338553946E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8355499578223222     
 Born           1   2.3554039592565412E-002
 Born           2   4.1395569154320827E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.901967007221074     
 Born           1   1.8296671085012792E-002
 Born           2   2.4481770282208232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2813588110052860     
 Born           1   2.3114759762993240E-002
 Born           2   4.0502625197696442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8220337325513447     
 Born           1   2.2373111905461675E-002
 Born           2   3.7994514205609755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8218058733972811     
 Born           1   2.2373111905454938E-002
 Born           2   3.7994514210446273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6418480846318042     
 Born           1   2.2373111905453987E-002
 Born           2   3.7994514211355336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8220049595306906     
 Born           1   2.3114759763005390E-002
 Born           2   4.0502625173010636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6438108442065689     
 Born           1   2.2373111905446760E-002
 Born           2   3.7994514216106574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6435829850433779     
 Born           1   2.2373111905445473E-002
 Born           2   3.7994514208431073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6438108328438146     
 Born           1   2.3114759762994489E-002
 Born           2   4.0502625184754822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8220337325513634     
 Born           1   2.2373111905469156E-002
 Born           2   3.7994514209346987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6418480846318353     
 Born           1   2.2373111905461953E-002
 Born           2   3.7994514199623550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8218058733977607     
 Born           1   2.2373111905454705E-002
 Born           2   3.7994514220127758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8220049595305770     
 Born           1   2.3114759762979931E-002
 Born           2   4.0502625198338222E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.5146954887923     
 Born           1   1.8296671085012792E-002
 Born           2   2.4481770282208232E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6781785357030570     
 Born           1   2.3114759762993240E-002
 Born           2   4.0502625197696442E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8220337325513447     
 Born           1   2.2373111905461675E-002
 Born           2   3.7994514205609755E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8218058733972811     
 Born           1   2.2373111905454938E-002
 Born           2   3.7994514210446273E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6418480846318042     
 Born           1   2.2373111905453987E-002
 Born           2   3.7994514211355336E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8220049595306906     
 Born           1   2.3114759763005390E-002
 Born           2   4.0502625173010636E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6438108442065689     
 Born           1   2.2373111905446760E-002
 Born           2   3.7994514216106574E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6435829850433779     
 Born           1   2.2373111905445473E-002
 Born           2   3.7994514208431073E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6438108328438146     
 Born           1   2.3114759762994489E-002
 Born           2   4.0502625184754822E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8220337325513634     
 Born           1   2.2373111905469156E-002
 Born           2   3.7994514209346987E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6418480846318353     
 Born           1   2.2373111905461953E-002
 Born           2   3.7994514199623550E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8218058733977607     
 Born           1   2.2373111905454705E-002
 Born           2   3.7994514220127758E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8220049595305770     
 Born           1   2.3114759762979931E-002
 Born           2   4.0502625198338222E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.701730468442079     
 Born           1   1.8172238382896836E-002
 Born           2   2.4292925370395471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2288392745183074     
 Born           1   2.2956675823812098E-002
 Born           2   4.0190420747351883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8153090485902084     
 Born           1   2.2220601210167019E-002
 Born           2   3.7702109298669222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8150815606887796     
 Born           1   2.2220601210153429E-002
 Born           2   3.7702109285520818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6284037312351041     
 Born           1   2.2220601210180154E-002
 Born           2   3.7702109284365539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8152804310500348     
 Born           1   2.2956675823815931E-002
 Born           2   4.0190420744052100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6303620029427170     
 Born           1   2.2220601210168778E-002
 Born           2   3.7702109289324361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6301345150296962     
 Born           1   2.2220601210168976E-002
 Born           2   3.7702109284808714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6303619916320304     
 Born           1   2.2956675823815428E-002
 Born           2   4.0190420746990931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8153090485902275     
 Born           1   2.2220601210172917E-002
 Born           2   3.7702109294660086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6284037312351352     
 Born           1   2.2220601210154997E-002
 Born           2   3.7702109300588714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8150815606892570     
 Born           1   2.2220601210168094E-002
 Born           2   3.7702109292809252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8152804310499255     
 Born           1   2.2956675823818298E-002
 Born           2   4.0190420755360139E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.6853763309782     
 Born           1   1.8172238382896836E-002
 Born           2   2.4292925370395471E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6227933865120976     
 Born           1   2.2956675823812098E-002
 Born           2   4.0190420747351883E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8153090485902084     
 Born           1   2.2220601210167019E-002
 Born           2   3.7702109298669222E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8150815606887796     
 Born           1   2.2220601210153429E-002
 Born           2   3.7702109285520818E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6284037312351041     
 Born           1   2.2220601210180154E-002
 Born           2   3.7702109284365539E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8152804310500348     
 Born           1   2.2956675823815931E-002
 Born           2   4.0190420744052100E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6303620029427170     
 Born           1   2.2220601210168778E-002
 Born           2   3.7702109289324361E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6301345150296962     
 Born           1   2.2220601210168976E-002
 Born           2   3.7702109284808714E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6303619916320304     
 Born           1   2.2956675823815428E-002
 Born           2   4.0190420746990931E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8153090485902275     
 Born           1   2.2220601210172917E-002
 Born           2   3.7702109294660086E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6284037312351352     
 Born           1   2.2220601210154997E-002
 Born           2   3.7702109300588714E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8150815606892570     
 Born           1   2.2220601210168094E-002
 Born           2   3.7702109292809252E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8152804310499255     
 Born           1   2.2956675823818298E-002
 Born           2   4.0190420755360139E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.8153090485900480     
 Born           1   1.8189719164714450E-002
 Born           2   2.4340052417287308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2438002341167698     
 Born           1   2.2981632884289057E-002
 Born           2   4.0277755723076695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8069797904587324     
 Born           1   2.2244199481052395E-002
 Born           2   3.7782840242461558E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8067524972386262     
 Born           1   2.2244199481003805E-002
 Born           2   3.7782840275023591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6117510141930165     
 Born           1   2.2244199481024806E-002
 Born           2   3.7782840256365475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8069515649576089     
 Born           1   2.2981632884298483E-002
 Born           2   4.0277755729339270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6137040733121726     
 Born           1   2.2244199481016084E-002
 Born           2   3.7782840251462882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6134767800804974     
 Born           1   2.2244199481018530E-002
 Born           2   3.7782840255841826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6137040620898659     
 Born           1   2.2981632884283912E-002
 Born           2   4.0277755734951724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8069797904587563     
 Born           1   2.2244199481027214E-002
 Born           2   3.7782840273554348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6117510141930511     
 Born           1   2.2244199481018773E-002
 Born           2   3.7782840241003299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8067524972391049     
 Born           1   2.2244199481038996E-002
 Born           2   3.7782840235091219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8069515649574974     
 Born           1   2.2981632884300517E-002
 Born           2   4.0277755716912389E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.9125821680136     
 Born           1   1.8189719164714450E-002
 Born           2   2.4340052417287308E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6371561859641597     
 Born           1   2.2981632884289057E-002
 Born           2   4.0277755723076695E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8069797904587324     
 Born           1   2.2244199481052395E-002
 Born           2   3.7782840242461558E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8067524972386262     
 Born           1   2.2244199481003805E-002
 Born           2   3.7782840275023591E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6117510141930165     
 Born           1   2.2244199481024806E-002
 Born           2   3.7782840256365475E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8069515649576089     
 Born           1   2.2981632884298483E-002
 Born           2   4.0277755729339270E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6137040733121726     
 Born           1   2.2244199481016084E-002
 Born           2   3.7782840251462882E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6134767800804974     
 Born           1   2.2244199481018530E-002
 Born           2   3.7782840255841826E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6137040620898659     
 Born           1   2.2981632884283912E-002
 Born           2   4.0277755734951724E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8069797904587563     
 Born           1   2.2244199481027214E-002
 Born           2   3.7782840273554348E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6117510141930511     
 Born           1   2.2244199481018773E-002
 Born           2   3.7782840241003299E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8067524972391049     
 Born           1   2.2244199481038996E-002
 Born           2   3.7782840235091219E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8069515649574974     
 Born           1   2.2981632884300517E-002
 Born           2   4.0277755716912389E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.7852258357111901     
 Born           1   1.8222198235100955E-002
 Born           2   2.4426401287887681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2711478651789179     
 Born           1   2.3027846980772620E-002
 Born           2   4.0437526862360040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7921714094531733     
 Born           1   2.2287922574541461E-002
 Born           2   3.7930555488008989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7919444648034633     
 Born           1   2.2287922574544643E-002
 Born           2   3.7930555487948260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5821445662026852     
 Born           1   2.2287922574550510E-002
 Born           2   3.7930555495243755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7921438793789330     
 Born           1   2.3027846980775080E-002
 Born           2   4.0437526872354460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5840883551423470     
 Born           1   2.2287922574546513E-002
 Born           2   3.7930555502070996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5838614104811182     
 Born           1   2.2287922574541048E-002
 Born           2   3.7930555489876276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5840883440767577     
 Born           1   2.3027846980772017E-002
 Born           2   4.0437526866283016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7921714094531906     
 Born           1   2.2287922574553976E-002
 Born           2   3.7930555482930965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5821445662027127     
 Born           1   2.2287922574549354E-002
 Born           2   3.7930555504670425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7919444648039327     
 Born           1   2.2287922574520110E-002
 Born           2   3.7930555490000811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7921438793788256     
 Born           1   2.3027846980751110E-002
 Born           2   4.0437526879928493E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.9980572873415     
 Born           1   1.8222198235100955E-002
 Born           2   2.4426401287887681E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6634293908675275     
 Born           1   2.3027846980772620E-002
 Born           2   4.0437526862360040E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7921714094531733     
 Born           1   2.2287922574541461E-002
 Born           2   3.7930555488008989E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7919444648034633     
 Born           1   2.2287922574544643E-002
 Born           2   3.7930555487948260E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5821445662026852     
 Born           1   2.2287922574550510E-002
 Born           2   3.7930555495243755E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7921438793789330     
 Born           1   2.3027846980775080E-002
 Born           2   4.0437526872354460E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5840883551423470     
 Born           1   2.2287922574546513E-002
 Born           2   3.7930555502070996E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5838614104811182     
 Born           1   2.2287922574541048E-002
 Born           2   3.7930555489876276E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5840883440767577     
 Born           1   2.3027846980772017E-002
 Born           2   4.0437526866283016E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7921714094531906     
 Born           1   2.2287922574553976E-002
 Born           2   3.7930555482930965E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5821445662027127     
 Born           1   2.2287922574549354E-002
 Born           2   3.7930555504670425E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7919444648039327     
 Born           1   2.2287922574520110E-002
 Born           2   3.7930555490000811E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7921438793788256     
 Born           1   2.3027846980751110E-002
 Born           2   4.0437526879928493E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.5822985603509538     
 Born           1   1.8271453824972188E-002
 Born           2   2.4554693570544891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3116364692776994     
 Born           1   2.3097590325442337E-002
 Born           2   4.0674351688925544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7711773522369962     
 Born           1   2.2353961939220898E-002
 Born           2   3.8149566666551068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7709509070802834     
 Born           1   2.2353961939231781E-002
 Born           2   3.8149566661234107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5401710821924803     
 Born           1   2.2353961939238314E-002
 Born           2   3.8149566666255332E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7711508046706661     
 Born           1   2.3097590325431714E-002
 Born           2   4.0674351696296987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5421017224906057     
 Born           1   2.2353961939213147E-002
 Born           2   3.8149566662788900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5418752773224522     
 Born           1   2.2353961939228943E-002
 Born           2   3.8149566663710730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5421017116463496     
 Born           1   2.3097590325428824E-002
 Born           2   4.0674351694235404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7711773522370131     
 Born           1   2.2353961939236708E-002
 Born           2   3.8149566670546231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5401710821925096     
 Born           1   2.2353961939196216E-002
 Born           2   3.8149566679054772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7709509070807514     
 Born           1   2.2353961939202239E-002
 Born           2   3.8149566672449752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7711508046705564     
 Born           1   2.3097590325429997E-002
 Born           2   4.0674351692083432E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.0652245990677     
 Born           1   1.8271453824972188E-002
 Born           2   2.4554693570544891E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7023687236470266     
 Born           1   2.3097590325442337E-002
 Born           2   4.0674351688925544E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7711773522369962     
 Born           1   2.2353961939220898E-002
 Born           2   3.8149566666551068E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7709509070802834     
 Born           1   2.2353961939231781E-002
 Born           2   3.8149566661234107E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5401710821924803     
 Born           1   2.2353961939238314E-002
 Born           2   3.8149566666255332E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7711508046706661     
 Born           1   2.3097590325431714E-002
 Born           2   4.0674351696296987E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5421017224906057     
 Born           1   2.2353961939213147E-002
 Born           2   3.8149566662788900E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5418752773224522     
 Born           1   2.2353961939228943E-002
 Born           2   3.8149566663710730E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5421017116463496     
 Born           1   2.3097590325428824E-002
 Born           2   4.0674351694235404E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7711773522370131     
 Born           1   2.2353961939236708E-002
 Born           2   3.8149566670546231E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5401710821925096     
 Born           1   2.2353961939196216E-002
 Born           2   3.8149566679054772E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7709509070807514     
 Born           1   2.2353961939202239E-002
 Born           2   3.8149566672449752E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7711508046705564     
 Born           1   2.3097590325429997E-002
 Born           2   4.0674351692083432E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.2910189376425460     
 Born           1   1.8340059430049998E-002
 Born           2   2.4728886607907531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3663651207596965     
 Born           1   2.3194153177618040E-002
 Born           2   4.0994949533402082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7444128795249236     
 Born           1   2.2445490467442306E-002
 Born           2   3.8446147452216084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7441870800632779     
 Born           1   2.2445490467450192E-002
 Born           2   3.8446147455203501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4866608020173961     
 Born           1   2.2445490467463584E-002
 Born           2   3.8446147464935429E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7443875787974150     
 Born           1   2.3194153177601384E-002
 Born           2   4.0994949547906748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4885746693209496     
 Born           1   2.2445490467451167E-002
 Born           2   3.8446147462155101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4883488698479441     
 Born           1   2.2445490467449220E-002
 Born           2   3.8446147466267297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4885746587574316     
 Born           1   2.3194153177600652E-002
 Born           2   4.0994949546124503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7444128795249445     
 Born           1   2.2445490467457172E-002
 Born           2   3.8446147473768336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4866608020174219     
 Born           1   2.2445490467455441E-002
 Born           2   3.8446147455474071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7441870800637385     
 Born           1   2.2445490467445949E-002
 Born           2   3.8446147458962451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7443875787973075     
 Born           1   2.3194153177592190E-002
 Born           2   4.0994949554428570E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.2890584774620     
 Born           1   1.8340059430049998E-002
 Born           2   2.4728886607907531E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7550726309934985     
 Born           1   2.3194153177618040E-002
 Born           2   4.0994949533402082E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7444128795249236     
 Born           1   2.2445490467442306E-002
 Born           2   3.8446147452216084E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7441870800632779     
 Born           1   2.2445490467450192E-002
 Born           2   3.8446147455203501E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4866608020173961     
 Born           1   2.2445490467463584E-002
 Born           2   3.8446147464935429E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7443875787974150     
 Born           1   2.3194153177601384E-002
 Born           2   4.0994949547906748E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4885746693209496     
 Born           1   2.2445490467451167E-002
 Born           2   3.8446147462155101E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4883488698479441     
 Born           1   2.2445490467449220E-002
 Born           2   3.8446147466267297E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4885746587574316     
 Born           1   2.3194153177600652E-002
 Born           2   4.0994949546124503E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7444128795249445     
 Born           1   2.2445490467457172E-002
 Born           2   3.8446147473768336E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4866608020174219     
 Born           1   2.2445490467455441E-002
 Born           2   3.8446147455474071E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7441870800637385     
 Born           1   2.2445490467445949E-002
 Born           2   3.8446147458962451E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7443875787973075     
 Born           1   2.3194153177592190E-002
 Born           2   4.0994949554428570E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.776340914963969     
 Born           1   1.8431402747215983E-002
 Born           2   2.4954241466965033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4367963899082143     
 Born           1   2.3321872604548419E-002
 Born           2   4.1408269631896624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7123979928787891     
 Born           1   2.2566689349398768E-002
 Born           2   3.8828651241917383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7121729786670894     
 Born           1   2.2566689349388196E-002
 Born           2   3.8828651258505317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4226533750441792     
 Born           1   2.2566689349418082E-002
 Born           2   3.8828651240659003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7123741752802917     
 Born           1   2.3321872604547034E-002
 Born           2   4.1408269635753287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4245471640755580     
 Born           1   2.2566689349414519E-002
 Born           2   3.8828651226699331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4243221498525918     
 Born           1   2.2566689349400197E-002
 Born           2   3.8828651245926044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4245471538457481     
 Born           1   2.3321872604549671E-002
 Born           2   4.1408269628722433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7123979928788087     
 Born           1   2.2566689349385959E-002
 Born           2   3.8828651260800905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4226533750442112     
 Born           1   2.2566689349388280E-002
 Born           2   3.8828651247957629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7121729786675433     
 Born           1   2.2566689349385206E-002
 Born           2   3.8828651250506798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7123741752801842     
 Born           1   2.3321872604553314E-002
 Born           2   4.1408269644476812E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.8901570982603     
 Born           1   1.8431402747215983E-002
 Born           2   2.4954241466965033E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8229970715792412     
 Born           1   2.3321872604548419E-002
 Born           2   4.1408269631896624E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7123979928787891     
 Born           1   2.2566689349398768E-002
 Born           2   3.8828651241917383E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7121729786670894     
 Born           1   2.2566689349388196E-002
 Born           2   3.8828651258505317E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4226533750441792     
 Born           1   2.2566689349418082E-002
 Born           2   3.8828651240659003E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7123741752802917     
 Born           1   2.3321872604547034E-002
 Born           2   4.1408269635753287E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4245471640755580     
 Born           1   2.2566689349414519E-002
 Born           2   3.8828651226699331E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4243221498525918     
 Born           1   2.2566689349400197E-002
 Born           2   3.8828651245926044E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4245471538457481     
 Born           1   2.3321872604549671E-002
 Born           2   4.1408269628722433E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7123979928788087     
 Born           1   2.2566689349385959E-002
 Born           2   3.8828651260800905E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4226533750442112     
 Born           1   2.2566689349388280E-002
 Born           2   3.8828651247957629E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7121729786675433     
 Born           1   2.2566689349385206E-002
 Born           2   3.8828651250506798E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7123741752801842     
 Born           1   2.3321872604553314E-002
 Born           2   4.1408269644476812E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   13.982503319997575     
 Born           1   1.8549699917647936E-002
 Born           2   2.5237388531481045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5247648490262637     
 Born           1   2.3486156038150994E-002
 Born           2   4.1925617205911904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6757376700071149     
 Born           1   2.2722769798727796E-002
 Born           2   3.9307627104792067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6755135719372802     
 Born           1   2.2722769798715913E-002
 Born           2   3.9307627094363221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3493583436409349     
 Born           1   2.2722769798725367E-002
 Born           2   3.9307627103437919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6757155397431935     
 Born           1   2.3486156038165708E-002
 Born           2   4.1925617202551535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3512291214312295     
 Born           1   2.2722769798709616E-002
 Born           2   3.9307627106130399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3510050233502247     
 Born           1   2.2722769798724125E-002
 Born           2   3.9307627098215656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3512291115807402     
 Born           1   2.3486156038155626E-002
 Born           2   4.1925617203924893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6757376700071323     
 Born           1   2.2722769798742645E-002
 Born           2   3.9307627079549137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3493583436409633     
 Born           1   2.2722769798721135E-002
 Born           2   3.9307627103491343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6755135719377190     
 Born           1   2.2722769798724927E-002
 Born           2   3.9307627088312702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6757155397430892     
 Born           1   2.3486156038134833E-002
 Born           2   4.1925617186146600E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.1282440948071     
 Born           1   1.8549699917647936E-002
 Born           2   2.5237388531481045E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9079582621120528     
 Born           1   2.3486156038150994E-002
 Born           2   4.1925617205911904E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6757376700071149     
 Born           1   2.2722769798727796E-002
 Born           2   3.9307627104792067E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6755135719372802     
 Born           1   2.2722769798715913E-002
 Born           2   3.9307627094363221E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3493583436409349     
 Born           1   2.2722769798725367E-002
 Born           2   3.9307627103437919E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6757155397431935     
 Born           1   2.3486156038165708E-002
 Born           2   4.1925617202551535E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3512291214312295     
 Born           1   2.2722769798709616E-002
 Born           2   3.9307627106130399E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3510050233502247     
 Born           1   2.2722769798724125E-002
 Born           2   3.9307627098215656E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3512291115807402     
 Born           1   2.3486156038155626E-002
 Born           2   4.1925617203924893E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6757376700071323     
 Born           1   2.2722769798742645E-002
 Born           2   3.9307627079549137E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3493583436409633     
 Born           1   2.2722769798721135E-002
 Born           2   3.9307627103491343E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6755135719377190     
 Born           1   2.2722769798724927E-002
 Born           2   3.9307627088312702E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6757155397430892     
 Born           1   2.3486156038134833E-002
 Born           2   4.1925617186146600E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.883119473144193     
 Born           1   1.8700003427409014E-002
 Born           2   2.5586394509864113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6324643882825596     
 Born           1   2.3693498668365731E-002
 Born           2   4.2560786650010579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6350961394950869     
 Born           1   2.2919988591682379E-002
 Born           2   3.9895941779143965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6348730780243992     
 Born           1   2.2919988591679645E-002
 Born           2   3.9895941775171781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2681037099607870     
 Born           1   2.2919988591673129E-002
 Born           2   3.9895941782048970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6350758660093443     
 Born           1   2.3693498668346656E-002
 Born           2   4.2560786659393088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2699489533696813     
 Born           1   2.2919988591671308E-002
 Born           2   3.9895941785653786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2697258918879193     
 Born           1   2.2919988591661816E-002
 Born           2   3.9895941788301801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2699489439361571     
 Born           1   2.3693498668351316E-002
 Born           2   4.2560786659235859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6350961394951029     
 Born           1   2.2919988591677681E-002
 Born           2   3.9895941799507817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2681037099608155     
 Born           1   2.2919988591682275E-002
 Born           2   3.9895941783915790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6348730780248304     
 Born           1   2.2919988591681893E-002
 Born           2   3.9895941787807615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6350758660092373     
 Born           1   2.3693498668356999E-002
 Born           2   4.2560786639361030E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.2944013506540     
 Born           1   1.8700003427409014E-002
 Born           2   2.5586394509864113E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0121113743209076     
 Born           1   2.3693498668365731E-002
 Born           2   4.2560786650010579E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6350961394950869     
 Born           1   2.2919988591682379E-002
 Born           2   3.9895941779143965E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6348730780243992     
 Born           1   2.2919988591679645E-002
 Born           2   3.9895941775171781E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2681037099607870     
 Born           1   2.2919988591673129E-002
 Born           2   3.9895941782048970E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6350758660093443     
 Born           1   2.3693498668346656E-002
 Born           2   4.2560786659393088E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2699489533696813     
 Born           1   2.2919988591671308E-002
 Born           2   3.9895941785653786E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2697258918879193     
 Born           1   2.2919988591661816E-002
 Born           2   3.9895941788301801E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2699489439361571     
 Born           1   2.3693498668351316E-002
 Born           2   4.2560786659235859E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6350961394951029     
 Born           1   2.2919988591677681E-002
 Born           2   3.9895941799507817E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2681037099608155     
 Born           1   2.2919988591682275E-002
 Born           2   3.9895941783915790E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6348730780248304     
 Born           1   2.2919988591681893E-002
 Born           2   3.9895941787807615E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6350758660092373     
 Born           1   2.3693498668356999E-002
 Born           2   4.2560786639361030E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.476281083252147     
 Born           1   1.8888192118309555E-002
 Born           2   2.6010813865378516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7623856631697672     
 Born           1   2.3951480792203592E-002
 Born           2   4.3330175171513932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5990438897716466     
 Born           1   2.3165644010018586E-002
 Born           2   4.0608882837877498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5909409546840703     
 Born           1   2.3165644009999896E-002
 Born           2   4.0608882860544127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2027476937871295     
 Born           1   2.3165644010014891E-002
 Born           2   4.0608882824885144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6037038194686901     
 Born           1   2.3951480792196309E-002
 Born           2   4.3330175177594510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1820855507091386     
 Born           1   2.3165644010011845E-002
 Born           2   4.0608882837373676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2027476937840316     
 Born           1   2.3165644010009756E-002
 Born           2   4.0608882837622663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1820855417220351     
 Born           1   2.3951480792194949E-002
 Born           2   4.3330175181524140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5990438897718779     
 Born           1   2.3165644010007432E-002
 Born           2   4.0608882850261390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2027476937871722     
 Born           1   2.3165644010008972E-002
 Born           2   4.0608882829978746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5909409546844882     
 Born           1   2.3165644010006446E-002
 Born           2   4.0608882849074270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6037038194684983     
 Born           1   2.3951480792223277E-002
 Born           2   4.3330175166376596E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.7018498663053     
 Born           1   1.8888192118309555E-002
 Born           2   2.6010813865378516E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1378751579214494     
 Born           1   2.3951480792203592E-002
 Born           2   4.3330175171513932E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5990438897716466     
 Born           1   2.3165644010018586E-002
 Born           2   4.0608882837877498E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5909409546840703     
 Born           1   2.3165644009999896E-002
 Born           2   4.0608882860544127E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2027476937871295     
 Born           1   2.3165644010014891E-002
 Born           2   4.0608882824885144E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6037038194686901     
 Born           1   2.3951480792196309E-002
 Born           2   4.3330175177594510E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1820855507091386     
 Born           1   2.3165644010011845E-002
 Born           2   4.0608882837373676E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2027476937840316     
 Born           1   2.3165644010009756E-002
 Born           2   4.0608882837622663E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1820855417220351     
 Born           1   2.3951480792194949E-002
 Born           2   4.3330175181524140E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5990438897718779     
 Born           1   2.3165644010007432E-002
 Born           2   4.0608882850261390E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2027476937871722     
 Born           1   2.3165644010008972E-002
 Born           2   4.0608882829978746E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5909409546844882     
 Born           1   2.3165644010006446E-002
 Born           2   4.0608882849074270E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6037038194684983     
 Born           1   2.3951480792223277E-002
 Born           2   4.3330175166376596E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.787836507958950     
 Born           1   1.9120921395705266E-002
 Born           2   2.6521691265919562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9171487792340267     
 Born           1   2.4268718529937897E-002
 Born           2   4.4252823341706414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6110321938104777     
 Born           1   2.3468026542151472E-002
 Born           2   4.1464192942892547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5443856990525582     
 Born           1   2.3468026542133872E-002
 Born           2   4.1464192934142534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2268023469680696     
 Born           1   2.3468026542147458E-002
 Born           2   4.1464192938817119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6157701705094030     
 Born           1   2.4268718529955456E-002
 Born           2   4.4252823336212592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0889758820596054     
 Born           1   2.3468026542129830E-002
 Born           2   4.1464192957681756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2268023469649503     
 Born           1   2.3468026542143385E-002
 Born           2   4.1464192934928987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0889758735402646     
 Born           1   2.4268718529948319E-002
 Born           2   4.4252823341159752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6110321938107082     
 Born           1   2.3468026542137626E-002
 Born           2   4.1464192947792924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2268023469681149     
 Born           1   2.3468026542135596E-002
 Born           2   4.1464192956962814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5443856990529636     
 Born           1   2.3468026542147885E-002
 Born           2   4.1464192940412394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6157701705092156     
 Born           1   2.4268718529931042E-002
 Born           2   4.4252823355616416E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.6748512873161     
 Born           1   1.9120921395705266E-002
 Born           2   2.6521691265919562E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2877456891966341     
 Born           1   2.4268718529937897E-002
 Born           2   4.4252823341706414E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6110321938104777     
 Born           1   2.3468026542151472E-002
 Born           2   4.1464192942892547E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5443856990525582     
 Born           1   2.3468026542133872E-002
 Born           2   4.1464192934142534E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2268023469680696     
 Born           1   2.3468026542147458E-002
 Born           2   4.1464192938817119E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6157701705094030     
 Born           1   2.4268718529955456E-002
 Born           2   4.4252823336212592E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0889758820596054     
 Born           1   2.3468026542129830E-002
 Born           2   4.1464192957681756E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2268023469649503     
 Born           1   2.3468026542143385E-002
 Born           2   4.1464192934928987E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0889758735402646     
 Born           1   2.4268718529948319E-002
 Born           2   4.4252823341159752E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6110321938107082     
 Born           1   2.3468026542137626E-002
 Born           2   4.1464192947792924E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2268023469681149     
 Born           1   2.3468026542135596E-002
 Born           2   4.1464192956962814E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5443856990529636     
 Born           1   2.3468026542147885E-002
 Born           2   4.1464192940412394E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6157701705092156     
 Born           1   2.4268718529931042E-002
 Born           2   4.4252823355616416E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.877962916385176     
 Born           1   1.9405494643269169E-002
 Born           2   2.7131454990825064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0991309467121573     
 Born           1   2.4654720461694792E-002
 Born           2   4.5350284640855704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6274427297325151     
 Born           1   2.3836278609261862E-002
 Born           2   4.2481943842377493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4957901085165575     
 Born           1   2.3836278609246329E-002
 Born           2   4.2481943847484234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2597170681282259     
 Born           1   2.3836278609262445E-002
 Born           2   4.2481943816779033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6322743581222037     
 Born           1   2.4654720461702431E-002
 Born           2   4.5350284633556726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9917855130736637     
 Born           1   2.3836278609263663E-002
 Born           2   4.2481943816704379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2597170681250685     
 Born           1   2.3836278609258355E-002
 Born           2   4.2481943812358876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9917855050358160     
 Born           1   2.4654720461698337E-002
 Born           2   4.5350284637829187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6274427297327518     
 Born           1   2.3836278609251693E-002
 Born           2   4.2481943843804845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2597170681282748     
 Born           1   2.3836278609257456E-002
 Born           2   4.2481943822884521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4957901085169518     
 Born           1   2.3836278609255586E-002
 Born           2   4.2481943832936112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6322743581220132     
 Born           1   2.4654720461708177E-002
 Born           2   4.5350284638306412E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.53482307187949     
 Born           1   1.9405494643269169E-002
 Born           2   2.7131454990825064E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4638965839521596     
 Born           1   2.4654720461694792E-002
 Born           2   4.5350284640855704E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6274427297325151     
 Born           1   2.3836278609261862E-002
 Born           2   4.2481943842377493E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4957901085165575     
 Born           1   2.3836278609246329E-002
 Born           2   4.2481943847484234E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2597170681282259     
 Born           1   2.3836278609262445E-002
 Born           2   4.2481943816779033E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6322743581222037     
 Born           1   2.4654720461702431E-002
 Born           2   4.5350284633556726E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9917855130736637     
 Born           1   2.3836278609263663E-002
 Born           2   4.2481943816704379E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2597170681250685     
 Born           1   2.3836278609258355E-002
 Born           2   4.2481943812358876E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9917855050358160     
 Born           1   2.4654720461698337E-002
 Born           2   4.5350284637829187E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6274427297327518     
 Born           1   2.3836278609251693E-002
 Born           2   4.2481943843804845E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2597170681282748     
 Born           1   2.3836278609257456E-002
 Born           2   4.2481943822884521E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4957901085169518     
 Born           1   2.3836278609255586E-002
 Born           2   4.2481943832936112E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6322743581220132     
 Born           1   2.4654720461708177E-002
 Born           2   4.5350284638306412E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.848734559188554     
 Born           1   1.9749588994910701E-002
 Born           2   2.7853594099107785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3097169319148483     
 Born           1   2.5119568663913138E-002
 Born           2   4.6646151541238475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6490954926897361     
 Born           1   2.4280084792088659E-002
 Born           2   4.3684089083984307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4455589880513284     
 Born           1   2.4280084792083306E-002
 Born           2   4.3684089080179414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3031339926834038     
 Born           1   2.4280084792105174E-002
 Born           2   4.3684089075181778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6540385226950582     
 Born           1   2.5119568663907306E-002
 Born           2   4.6646151539437032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8913240156902971     
 Born           1   2.4280084792095168E-002
 Born           2   4.3684089073503351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3031339926801992     
 Born           1   2.4280084792087438E-002
 Born           2   4.3684089082693510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8913240081409421     
 Born           1   2.5119568663904388E-002
 Born           2   4.6646151543476763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6490954926899706     
 Born           1   2.4280084792093176E-002
 Born           2   4.3684089076419503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3031339926834518     
 Born           1   2.4280084792078032E-002
 Born           2   4.3684089089318852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4455589880517090     
 Born           1   2.4280084792090213E-002
 Born           2   4.3684089080554745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6540385226948660     
 Born           1   2.5119568663919054E-002
 Born           2   4.6646151539231386E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.58203489214566     
 Born           1   1.9749588994910701E-002
 Born           2   2.7853594099107785E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6673914181372718     
 Born           1   2.5119568663913138E-002
 Born           2   4.6646151541238475E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6490954926897361     
 Born           1   2.4280084792088659E-002
 Born           2   4.3684089083984307E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4455589880513284     
 Born           1   2.4280084792083306E-002
 Born           2   4.3684089080179414E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3031339926834038     
 Born           1   2.4280084792105174E-002
 Born           2   4.3684089075181778E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6540385226950582     
 Born           1   2.5119568663907306E-002
 Born           2   4.6646151539437032E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8913240156902971     
 Born           1   2.4280084792095168E-002
 Born           2   4.3684089073503351E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3031339926801992     
 Born           1   2.4280084792087438E-002
 Born           2   4.3684089082693510E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8913240081409421     
 Born           1   2.5119568663904388E-002
 Born           2   4.6646151543476763E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6490954926899706     
 Born           1   2.4280084792093176E-002
 Born           2   4.3684089076419503E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3031339926834518     
 Born           1   2.4280084792078032E-002
 Born           2   4.3684089089318852E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4455589880517090     
 Born           1   2.4280084792090213E-002
 Born           2   4.3684089080554745E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6540385226948660     
 Born           1   2.5119568663919054E-002
 Born           2   4.6646151539231386E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.847071116161601     
 Born           1   2.0160725064099709E-002
 Born           2   2.8701940736554718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5479093886688347     
 Born           1   2.5673289232005216E-002
 Born           2   4.8164945836380092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6767501732845878     
 Born           1   2.4809062691061798E-002
 Born           2   4.5093423022728212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3937900131048071     
 Born           1   2.4809062691050415E-002
 Born           2   4.5093423021104341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3585746617715868     
 Born           1   2.4809062691054214E-002
 Born           2   4.5093423019249170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6818245149238336     
 Born           1   2.5673289231997024E-002
 Born           2   4.8164945841927853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7877866843051233     
 Born           1   2.4809062691033713E-002
 Born           2   4.5093423026627342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3585746617683343     
 Born           1   2.4809062691041928E-002
 Born           2   4.5093423013073209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7877866772458075     
 Born           1   2.5673289232012047E-002
 Born           2   4.8164945836054648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6767501732848298     
 Born           1   2.4809062691058092E-002
 Born           2   4.5093423032852763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3585746617716294     
 Born           1   2.4809062691048649E-002
 Born           2   4.5093423019131412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3937900131051744     
 Born           1   2.4809062691064823E-002
 Born           2   4.5093423031506319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6818245149236368     
 Born           1   2.5673289231991744E-002
 Born           2   4.8164945843269539E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.07033999229134     
 Born           1   2.0160725064099709E-002
 Born           2   2.8701940736554718E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8967465103885006     
 Born           1   2.5673289232005216E-002
 Born           2   4.8164945836380092E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6767501732845878     
 Born           1   2.4809062691061798E-002
 Born           2   4.5093423022728212E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3937900131048071     
 Born           1   2.4809062691050415E-002
 Born           2   4.5093423021104341E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3585746617715868     
 Born           1   2.4809062691054214E-002
 Born           2   4.5093423019249170E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6818245149238336     
 Born           1   2.5673289231997024E-002
 Born           2   4.8164945841927853E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7877866843051233     
 Born           1   2.4809062691033713E-002
 Born           2   4.5093423026627342E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3585746617683343     
 Born           1   2.4809062691041928E-002
 Born           2   4.5093423013073209E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7877866772458075     
 Born           1   2.5673289232012047E-002
 Born           2   4.8164945836054648E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6767501732848298     
 Born           1   2.4809062691058092E-002
 Born           2   4.5093423032852763E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3585746617716294     
 Born           1   2.4809062691048649E-002
 Born           2   4.5093423019131412E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3937900131051744     
 Born           1   2.4809062691064823E-002
 Born           2   4.5093423031506319E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6818245149236368     
 Born           1   2.5673289231991744E-002
 Born           2   4.8164945843269539E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.049873910909820     
 Born           1   2.0645307019940252E-002
 Born           2   2.9689268249329115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8079968790547305     
 Born           1   2.6324699438113445E-002
 Born           2   4.9929900992777615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7109912650393735     
 Born           1   2.5431649686852423E-002
 Born           2   4.6731505477223511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3531210078170899     
 Born           1   2.5431649686852277E-002
 Born           2   4.6731505473986713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4272100003336750     
 Born           1   2.5431649686855316E-002
 Born           2   4.6731505488870885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7162187664319299     
 Born           1   2.6324699438109240E-002
 Born           2   4.9929900999306850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7021470872057707     
 Born           1   2.5431649686859029E-002
 Born           2   4.6731505476697903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4272100003303576     
 Born           1   2.5431649686850698E-002
 Born           2   4.6731505474638841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7022207498845843     
 Born           1   2.6324699438110871E-002
 Born           2   4.9929900990761439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7109912650396231     
 Born           1   2.5431649686853811E-002
 Born           2   4.6731505467529043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4272100003337211     
 Born           1   2.5431649686843333E-002
 Born           2   4.6731505477439965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3531210078167506     
 Born           1   2.5431649686862848E-002
 Born           2   4.6731505476386961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7162187664317239     
 Born           1   2.6324699438125220E-002
 Born           2   4.9929900984472430E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.17150868828674     
 Born           1   2.0645307019940252E-002
 Born           2   2.9689268249329115E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1455536477682990     
 Born           1   2.6324699438113445E-002
 Born           2   4.9929900992777615E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7109912650393735     
 Born           1   2.5431649686852423E-002
 Born           2   4.6731505477223511E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3531210078170899     
 Born           1   2.5431649686852277E-002
 Born           2   4.6731505473986713E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4272100003336750     
 Born           1   2.5431649686855316E-002
 Born           2   4.6731505488870885E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7162187664319299     
 Born           1   2.6324699438109240E-002
 Born           2   4.9929900999306850E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7021470872057707     
 Born           1   2.5431649686859029E-002
 Born           2   4.6731505476697903E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4272100003303576     
 Born           1   2.5431649686850698E-002
 Born           2   4.6731505474638841E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7022207498845843     
 Born           1   2.6324699438110871E-002
 Born           2   4.9929900990761439E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7109912650396231     
 Born           1   2.5431649686853811E-002
 Born           2   4.6731505467529043E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4272100003337211     
 Born           1   2.5431649686843333E-002
 Born           2   4.6731505477439965E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3531210078167506     
 Born           1   2.5431649686862848E-002
 Born           2   4.6731505476386961E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7162187664317239     
 Born           1   2.6324699438125220E-002
 Born           2   4.9929900984472430E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.611379034921534     
 Born           1   2.1206980166854836E-002
 Born           2   3.0824771449197100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0762303865971399     
 Born           1   2.7079419537993577E-002
 Born           2   5.1958921580829200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7520418282388670     
 Born           1   2.6153185808597851E-002
 Born           2   4.8614887587788362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3888394279315595     
 Born           1   2.6153185808609643E-002
 Born           2   4.8614887588836595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5094874303359029     
 Born           1   2.6153185808619261E-002
 Born           2   4.8614887591374435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7574456391574800     
 Born           1   2.7079419537995700E-002
 Born           2   5.1958921579011454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7734505056000573     
 Born           1   2.6153185808599495E-002
 Born           2   4.8614887584802537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5094874303325110     
 Born           1   2.6153185808598316E-002
 Born           2   4.8614887591293811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7735269823474278     
 Born           1   2.7079419537989730E-002
 Born           2   5.1958921584050487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7520418282391153     
 Born           1   2.6153185808627653E-002
 Born           2   4.8614887596184179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5094874303359456     
 Born           1   2.6153185808581218E-002
 Born           2   4.8614887596104463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3888394279312002     
 Born           1   2.6153185808600408E-002
 Born           2   4.8614887592627298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7574456391572744     
 Born           1   2.7079419537992446E-002
 Born           2   5.1958921576024978E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.92505229264100     
 Born           1   2.1206980166854836E-002
 Born           2   3.0824771449197100E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3991511939613019     
 Born           1   2.7079419537993577E-002
 Born           2   5.1958921580829200E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7520418282388670     
 Born           1   2.6153185808597851E-002
 Born           2   4.8614887587788362E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3888394279315595     
 Born           1   2.6153185808609643E-002
 Born           2   4.8614887588836595E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5094874303359029     
 Born           1   2.6153185808619261E-002
 Born           2   4.8614887591374435E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7574456391574800     
 Born           1   2.7079419537995700E-002
 Born           2   5.1958921579011454E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7734505056000573     
 Born           1   2.6153185808599495E-002
 Born           2   4.8614887584802537E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5094874303325110     
 Born           1   2.6153185808598316E-002
 Born           2   4.8614887591293811E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7735269823474278     
 Born           1   2.7079419537989730E-002
 Born           2   5.1958921584050487E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7520418282391153     
 Born           1   2.6153185808627653E-002
 Born           2   4.8614887596184179E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5094874303359456     
 Born           1   2.6153185808581218E-002
 Born           2   4.8614887596104463E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3888394279312002     
 Born           1   2.6153185808600408E-002
 Born           2   4.8614887592627298E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7574456391572744     
 Born           1   2.7079419537992446E-002
 Born           2   5.1958921576024978E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.772779674477988     
 Born           1   2.1843986993017962E-002
 Born           2   3.2109854466813460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3275109118982948     
 Born           1   2.7936649506894173E-002
 Born           2   5.4257758735564976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7994765027370803     
 Born           1   2.6972809212527572E-002
 Born           2   5.0748743885178421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4301088929616097     
 Born           1   2.6972809212517559E-002
 Born           2   5.0748743905628994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6045562169083185     
 Born           1   2.6972809212522313E-002
 Born           2   5.0748743911619774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8050797586882261     
 Born           1   2.7936649506902358E-002
 Born           2   5.4257758728275864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8558385333966747     
 Born           1   2.6972809212508522E-002
 Born           2   5.0748743889774747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6045562169048395     
 Born           1   2.6972809212516265E-002
 Born           2   5.0748743904003253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8559181878355693     
 Born           1   2.7936649506884563E-002
 Born           2   5.4257758740173005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7994765027373361     
 Born           1   2.6972809212523319E-002
 Born           2   5.0748743891420498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6045562169083629     
 Born           1   2.6972809212511842E-002
 Born           2   5.0748743882468525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4301088929612322     
 Born           1   2.6972809212530268E-002
 Born           2   5.0748743880823851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8050797586880161     
 Born           1   2.7936649506878186E-002
 Born           2   5.4257758754056308E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.16942599931292     
 Born           1   2.1843986993017962E-002
 Born           2   3.2109854466813460E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6314266582137007     
 Born           1   2.7936649506894173E-002
 Born           2   5.4257758735564976E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7994765027370803     
 Born           1   2.6972809212527572E-002
 Born           2   5.0748743885178421E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4301088929616097     
 Born           1   2.6972809212517559E-002
 Born           2   5.0748743905628994E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6045562169083185     
 Born           1   2.6972809212522313E-002
 Born           2   5.0748743911619774E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8050797586882261     
 Born           1   2.7936649506902358E-002
 Born           2   5.4257758728275864E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8558385333966747     
 Born           1   2.6972809212508522E-002
 Born           2   5.0748743889774747E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6045562169048395     
 Born           1   2.6972809212516265E-002
 Born           2   5.0748743904003253E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8559181878355693     
 Born           1   2.7936649506884563E-002
 Born           2   5.4257758740173005E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7994765027373361     
 Born           1   2.6972809212523319E-002
 Born           2   5.0748743891420498E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6045562169083629     
 Born           1   2.6972809212511842E-002
 Born           2   5.0748743882468525E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4301088929612322     
 Born           1   2.6972809212530268E-002
 Born           2   5.0748743880823851E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8050797586880161     
 Born           1   2.7936649506878186E-002
 Born           2   5.4257758754056308E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.235917800983081     
 Born           1   2.2545241773326466E-002
 Born           2   3.3531652345180053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5252744199219386     
 Born           1   2.8884340769099372E-002
 Born           2   5.6809398551456456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8518125936007617     
 Born           1   2.7878810758454105E-002
 Born           2   5.3116981431425025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4756428824080103     
 Born           1   2.7878810758461752E-002
 Born           2   5.3116981445825215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7094486109144320     
 Born           1   2.7878810758457506E-002
 Born           2   5.3116981433497816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8576360711800648     
 Born           1   2.8884340769105184E-002
 Born           2   5.6809398545311171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9467400475479772     
 Born           1   2.7878810758451444E-002
 Born           2   5.3116981430957971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7094486109108615     
 Born           1   2.7878810758444728E-002
 Born           2   5.3116981432965629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9468232118075566     
 Born           1   2.8884340769099275E-002
 Born           2   5.6809398555314997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8518125936010246     
 Born           1   2.7878810758460711E-002
 Born           2   5.3116981443812346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7094486109144844     
 Born           1   2.7878810758445834E-002
 Born           2   5.3116981427225849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4756428824076120     
 Born           1   2.7878810758464476E-002
 Born           2   5.3116981432401166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8576360711798428     
 Born           1   2.8884340769109545E-002
 Born           2   5.6809398553840719E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.45461056506815     
 Born           1   2.2545241773326466E-002
 Born           2   3.3531652345180053E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8050399626293343     
 Born           1   2.8884340769099372E-002
 Born           2   5.6809398551456456E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8518125936007617     
 Born           1   2.7878810758454105E-002
 Born           2   5.3116981431425025E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4756428824080103     
 Born           1   2.7878810758461752E-002
 Born           2   5.3116981445825215E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7094486109144320     
 Born           1   2.7878810758457506E-002
 Born           2   5.3116981433497816E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8576360711800648     
 Born           1   2.8884340769105184E-002
 Born           2   5.6809398545311171E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9467400475479772     
 Born           1   2.7878810758451444E-002
 Born           2   5.3116981430957971E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7094486109108615     
 Born           1   2.7878810758444728E-002
 Born           2   5.3116981432965629E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9468232118075566     
 Born           1   2.8884340769099275E-002
 Born           2   5.6809398555314997E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8518125936010246     
 Born           1   2.7878810758460711E-002
 Born           2   5.3116981443812346E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7094486109144844     
 Born           1   2.7878810758445834E-002
 Born           2   5.3116981427225849E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4756428824076120     
 Born           1   2.7878810758464476E-002
 Born           2   5.3116981432401166E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8576360711798428     
 Born           1   2.8884340769109545E-002
 Born           2   5.6809398553840719E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.590687687131037     
 Born           1   2.3285200169215672E-002
 Born           2   3.5054192821444135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1692677126506901     
 Born           1   2.9892787730498457E-002
 Born           2   5.9559354522123189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9060007974438391     
 Born           1   2.8842476022290411E-002
 Born           2   5.5668546043704220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5227944383068497     
 Born           1   2.8842476022290901E-002
 Born           2   5.5668546033547109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8180599181159280     
 Born           1   2.8842476022278792E-002
 Born           2   5.5668546045382314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9120591861583467     
 Born           1   2.9892787730512058E-002
 Born           2   5.9559354516701738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0408659508447391     
 Born           1   2.8842476022266909E-002
 Born           2   5.5668546038787004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8180599181122536     
 Born           1   2.8842476022285009E-002
 Born           2   5.5668546036262358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0409528704920090     
 Born           1   2.9892787730512512E-002
 Born           2   5.9559354505483451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9060007974441007     
 Born           1   2.8842476022303335E-002
 Born           2   5.5668546040430607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8180599181159725     
 Born           1   2.8842476022277262E-002
 Born           2   5.5668546037436393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5227944383064207     
 Born           1   2.8842476022291074E-002
 Born           2   5.5668546038358751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9120591861581229     
 Born           1   2.9892787730527455E-002
 Born           2   5.9559354508305324E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.95226560356355     
 Born           1   2.3285200169215672E-002
 Born           2   3.5054192821444135E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1692677126506901     
 Born           1   2.9892787730498457E-002
 Born           2   5.9559354522123189E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9060007974438391     
 Born           1   2.8842476022290411E-002
 Born           2   5.5668546043704220E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5227944383068497     
 Born           1   2.8842476022290901E-002
 Born           2   5.5668546033547109E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8180599181159280     
 Born           1   2.8842476022278792E-002
 Born           2   5.5668546045382314E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9120591861583467     
 Born           1   2.9892787730512058E-002
 Born           2   5.9559354516701738E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0408659508447391     
 Born           1   2.8842476022266909E-002
 Born           2   5.5668546038787004E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8180599181122536     
 Born           1   2.8842476022285009E-002
 Born           2   5.5668546036262358E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0409528704920090     
 Born           1   2.9892787730512512E-002
 Born           2   5.9559354505483451E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9060007974441007     
 Born           1   2.8842476022303335E-002
 Born           2   5.5668546040430607E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8180599181159725     
 Born           1   2.8842476022277262E-002
 Born           2   5.5668546037436393E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5227944383064207     
 Born           1   2.8842476022291074E-002
 Born           2   5.5668546038358751E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9120591861581229     
 Born           1   2.9892787730527455E-002
 Born           2   5.9559354508305324E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.581698376611428     
 Born           1   2.4018619530250720E-002
 Born           2   3.6608666298343958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.9287559164485142     
 Born           1   3.0907837849472427E-002
 Born           2   6.2398935738484129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9569470085067922     
 Born           1   2.9811574768154964E-002
 Born           2   5.8301869008352240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5671405793931705     
 Born           1   2.9811574768142692E-002
 Born           2   5.8301869013940861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9201906112390796     
 Born           1   2.9811574768155068E-002
 Born           2   5.8301868999849249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9632436824414232     
 Born           1   3.0907837849470286E-002
 Born           2   6.2398935731295841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1293791454728890     
 Born           1   2.9811574768130976E-002
 Born           2   5.8301869016632915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9201906112353129     
 Born           1   2.9811574768122507E-002
 Born           2   5.8301869015682944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1294699012886174     
 Born           1   3.0907837849479303E-002
 Born           2   6.2398935717519860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9569470085070635     
 Born           1   2.9811574768173015E-002
 Born           2   5.8301869014149259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9201906112391294     
 Born           1   2.9811574768146106E-002
 Born           2   5.8301869008393236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5671405793927189     
 Born           1   2.9811574768153749E-002
 Born           2   5.8301869013156970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9632436824411981     
 Born           1   3.0907837849476549E-002
 Born           2   6.2398935722391696E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.41293433920112     
 Born           1   2.4018619530250720E-002
 Born           2   3.6608666298343958E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.9287559164485142     
 Born           1   3.0907837849472427E-002
 Born           2   6.2398935738484129E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9569470085067922     
 Born           1   2.9811574768154964E-002
 Born           2   5.8301869008352240E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5671405793931705     
 Born           1   2.9811574768142692E-002
 Born           2   5.8301869013940861E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9201906112390796     
 Born           1   2.9811574768155068E-002
 Born           2   5.8301868999849249E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9632436824414232     
 Born           1   3.0907837849470286E-002
 Born           2   6.2398935731295841E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1293791454728890     
 Born           1   2.9811574768130976E-002
 Born           2   5.8301869016632915E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9201906112353129     
 Born           1   2.9811574768122507E-002
 Born           2   5.8301869015682944E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1294699012886174     
 Born           1   3.0907837849479303E-002
 Born           2   6.2398935717519860E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9569470085070635     
 Born           1   2.9811574768173015E-002
 Born           2   5.8301869014149259E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9201906112391294     
 Born           1   2.9811574768146106E-002
 Born           2   5.8301869008393236E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5671405793927189     
 Born           1   2.9811574768153749E-002
 Born           2   5.8301869013156970E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9632436824411981     
 Born           1   3.0907837849476549E-002
 Born           2   6.2398935722391696E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.705073091179621     
 Born           1   2.4678220281874975E-002
 Born           2   3.8087431231516380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7056809027743522     
 Born           1   3.1847192475927995E-002
 Born           2   6.5153550234016612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9973893172197101     
 Born           1   3.0706845337054457E-002
 Born           2   6.0854046159205700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6023749486944419     
 Born           1   3.0706845337034626E-002
 Born           2   6.0854046152381677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0012994323895734     
 Born           1   3.0706845337059169E-002
 Born           2   6.0854046138546641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0039102118852412     
 Born           1   3.1847192475936800E-002
 Born           2   6.5153550236317926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1996804845832951     
 Born           1   3.0706845337050259E-002
 Born           2   6.0854046149332589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0012994323857205     
 Born           1   3.0706845337043688E-002
 Born           2   6.0854046143789402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1997748994927591     
 Born           1   3.1847192475917288E-002
 Born           2   6.5153550235229414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9973893172199828     
 Born           1   3.0706845337072498E-002
 Born           2   6.0854046135707061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0012994323896267     
 Born           1   3.0706845337054339E-002
 Born           2   6.0854046152091714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6023749486939671     
 Born           1   3.0706845337061119E-002
 Born           2   6.0854046143938772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0039102118850143     
 Born           1   3.1847192475926926E-002
 Born           2   6.5153550229374519E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.25937071241253     
 Born           1   2.4678220281874975E-002
 Born           2   3.8087431231516380E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7056809027743522     
 Born           1   3.1847192475927995E-002
 Born           2   6.5153550234016612E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9973893172197101     
 Born           1   3.0706845337054457E-002
 Born           2   6.0854046159205700E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6023749486944419     
 Born           1   3.0706845337034626E-002
 Born           2   6.0854046152381677E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0012994323895734     
 Born           1   3.0706845337059169E-002
 Born           2   6.0854046138546641E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0039102118852412     
 Born           1   3.1847192475936800E-002
 Born           2   6.5153550236317926E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1996804845832951     
 Born           1   3.0706845337050259E-002
 Born           2   6.0854046149332589E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0012994323857205     
 Born           1   3.0706845337043688E-002
 Born           2   6.0854046143789402E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1997748994927591     
 Born           1   3.1847192475917288E-002
 Born           2   6.5153550235229414E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9973893172199828     
 Born           1   3.0706845337072498E-002
 Born           2   6.0854046135707061E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0012994323896267     
 Born           1   3.0706845337054339E-002
 Born           2   6.0854046152091714E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6023749486939671     
 Born           1   3.0706845337061119E-002
 Born           2   6.0854046143938772E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0039102118850143     
 Born           1   3.1847192475926926E-002
 Born           2   6.5153550229374519E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.174526382554610     
 Born           1   2.5180337405442746E-002
 Born           2   3.9350216340731666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4297953399029009     
 Born           1   3.2605916740828168E-002
 Born           2   6.7589539912214322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0186448164785267     
 Born           1   3.1427360073404562E-002
 Born           2   6.3107328539939331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6209556563224279     
 Born           1   3.1427360073387846E-002
 Born           2   6.3107328538509932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0439980211049429     
 Born           1   3.1427360073399968E-002
 Born           2   6.3107328537042736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0253533210205656     
 Born           1   3.2605916740830972E-002
 Born           2   6.7589539910189547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2367036116513024     
 Born           1   3.1427360073384744E-002
 Born           2   6.3107328537058836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0439980211010313     
 Born           1   3.1427360073390587E-002
 Born           2   6.3107328540685330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2368011706141697     
 Born           1   3.2605916740847202E-002
 Born           2   6.7589539892969923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0186448164788033     
 Born           1   3.1427360073409814E-002
 Born           2   6.3107328538355501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0439980211049944     
 Born           1   3.1427360073375842E-002
 Born           2   6.3107328544440179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6209556563219318     
 Born           1   3.1427360073390094E-002
 Born           2   6.3107328545121627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0253533210203307     
 Born           1   3.2605916740836863E-002
 Born           2   6.7589539899620921E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.91642361107495     
 Born           1   2.5180337405442746E-002
 Born           2   3.9350216340731666E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4297953399029009     
 Born           1   3.2605916740828168E-002
 Born           2   6.7589539912214322E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0186448164785267     
 Born           1   3.1427360073404562E-002
 Born           2   6.3107328539939331E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6209556563224279     
 Born           1   3.1427360073387846E-002
 Born           2   6.3107328538509932E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0439980211049429     
 Born           1   3.1427360073399968E-002
 Born           2   6.3107328537042736E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0253533210205656     
 Born           1   3.2605916740830972E-002
 Born           2   6.7589539910189547E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2367036116513024     
 Born           1   3.1427360073384744E-002
 Born           2   6.3107328537058836E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0439980211010313     
 Born           1   3.1427360073390587E-002
 Born           2   6.3107328540685330E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2368011706141697     
 Born           1   3.2605916740847202E-002
 Born           2   6.7589539892969923E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0186448164788033     
 Born           1   3.1427360073409814E-002
 Born           2   6.3107328538355501E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0439980211049944     
 Born           1   3.1427360073375842E-002
 Born           2   6.3107328544440179E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6209556563219318     
 Born           1   3.1427360073390094E-002
 Born           2   6.3107328545121627E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0253533210203307     
 Born           1   3.2605916740836863E-002
 Born           2   6.7589539899620921E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   64.000968069864754     
 Born           1   2.5443078600551467E-002
 Born           2   4.0251037970139190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.015395516740153     
 Born           1   3.3077141032031833E-002
 Born           2   6.9454343552298578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0126438928096579     
 Born           1   3.1870508347827078E-002
 Born           2   6.4826681846794079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6158713238620277     
 Born           1   3.1870508347815671E-002
 Born           2   6.4826681844143598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0321237485388490     
 Born           1   3.1870508347829021E-002
 Born           2   6.4826681845153437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0194799939548305     
 Born           1   3.3077141032034567E-002
 Born           2   6.9454343548234162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2264436902816414     
 Born           1   3.1870508347808378E-002
 Born           2   6.4826681847958987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0321237485349029     
 Born           1   3.1870508347816566E-002
 Born           2   6.4826681840250512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2265435214052367     
 Born           1   3.3077141032043567E-002
 Born           2   6.9454343542875614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0126438928099275     
 Born           1   3.1870508347827536E-002
 Born           2   6.4826681847102453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0321237485389041     
 Born           1   3.1870508347799996E-002
 Born           2   6.4826681866030726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6158713238615081     
 Born           1   3.1870508347822908E-002
 Born           2   6.4826681854329623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0194799939546026     
 Born           1   3.3077141032056091E-002
 Born           2   6.9454343528636055E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.39923608973299     
 Born           1   2.5443078600551467E-002
 Born           2   4.0251037970139190E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.015395516740153     
 Born           1   3.3077141032031833E-002
 Born           2   6.9454343552298578E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0126438928096579     
 Born           1   3.1870508347827078E-002
 Born           2   6.4826681846794079E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6158713238620277     
 Born           1   3.1870508347815671E-002
 Born           2   6.4826681844143598E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0321237485388490     
 Born           1   3.1870508347829021E-002
 Born           2   6.4826681845153437E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0194799939548305     
 Born           1   3.3077141032034567E-002
 Born           2   6.9454343548234162E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2264436902816414     
 Born           1   3.1870508347808378E-002
 Born           2   6.4826681847958987E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0321237485349029     
 Born           1   3.1870508347816566E-002
 Born           2   6.4826681840250512E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2265435214052367     
 Born           1   3.3077141032043567E-002
 Born           2   6.9454343542875614E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0126438928099275     
 Born           1   3.1870508347827536E-002
 Born           2   6.4826681847102453E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0321237485389041     
 Born           1   3.1870508347799996E-002
 Born           2   6.4826681866030726E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6158713238615081     
 Born           1   3.1870508347822908E-002
 Born           2   6.4826681854329623E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0194799939546026     
 Born           1   3.3077141032056091E-002
 Born           2   6.9454343528636055E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.242661568863014     
 Born           1   2.5414622956317898E-002
 Born           2   4.0684078262757236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.387632252739699     
 Born           1   3.3186453491468905E-002
 Born           2   7.0550197835311454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9749371051965010     
 Born           1   3.1965111193438853E-002
 Born           2   6.5828532661481038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5832523585949922     
 Born           1   3.1965111193422525E-002
 Born           2   6.5828532663093708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9567607551197730     
 Born           1   3.1965111193434398E-002
 Born           2   6.5828532660223228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9818238111929012     
 Born           1   3.3186453491469398E-002
 Born           2   7.0550197836908240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1611742897255164     
 Born           1   3.1965111193420707E-002
 Born           2   6.5828532657462348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9567607551158490     
 Born           1   3.1965111193422248E-002
 Born           2   6.5828532653975988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1612752532032751     
 Born           1   3.3186453491478987E-002
 Born           2   7.0550197829742571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9749371051967644     
 Born           1   3.1965111193446534E-002
 Born           2   6.5828532654655471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9567607551198281     
 Born           1   3.1965111193416898E-002
 Born           2   6.5828532658745908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5832523585944593     
 Born           1   3.1965111193428097E-002
 Born           2   6.5828532664237148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9818238111926814     
 Born           1   3.3186453491468398E-002
 Born           2   7.0550197842107938E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   786.96644203936251     
 Born           1   2.5414622956317898E-002
 Born           2   4.0684078262757236E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.387632252739699     
 Born           1   3.3186453491468905E-002
 Born           2   7.0550197835311454E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9749371051965010     
 Born           1   3.1965111193438853E-002
 Born           2   6.5828532661481038E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5832523585949922     
 Born           1   3.1965111193422525E-002
 Born           2   6.5828532663093708E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9567607551197730     
 Born           1   3.1965111193434398E-002
 Born           2   6.5828532660223228E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9818238111929012     
 Born           1   3.3186453491469398E-002
 Born           2   7.0550197836908240E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1611742897255164     
 Born           1   3.1965111193420707E-002
 Born           2   6.5828532657462348E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9567607551158490     
 Born           1   3.1965111193422248E-002
 Born           2   6.5828532653975988E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1612752532032751     
 Born           1   3.3186453491478987E-002
 Born           2   7.0550197829742571E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9749371051967644     
 Born           1   3.1965111193446534E-002
 Born           2   6.5828532654655471E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9567607551198281     
 Born           1   3.1965111193416898E-002
 Born           2   6.5828532658745908E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5832523585944593     
 Born           1   3.1965111193428097E-002
 Born           2   6.5828532664237148E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9818238111926814     
 Born           1   3.3186453491468398E-002
 Born           2   7.0550197842107938E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.333353662759009     
 Born           1   2.5098085426342790E-002
 Born           2   4.0627948478499282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.513828864474423     
 Born           1   3.2924855523376401E-002
 Born           2   7.0811389671629637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9072203153147269     
 Born           1   3.1703072239651582E-002
 Born           2   6.6052676022597124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5245648238721685     
 Born           1   3.1703072239635893E-002
 Born           2   6.6052676015995986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8212974013355767     
 Born           1   3.1703072239659839E-002
 Born           2   6.6052676009535727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9140772703356927     
 Born           1   3.2924855523375866E-002
 Born           2   7.0811389668818544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0438296246785068     
 Born           1   3.1703072239639828E-002
 Born           2   6.6052676012935501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8212974013317131     
 Born           1   3.1703072239645011E-002
 Born           2   6.6052676010659679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0439305110006778     
 Born           1   3.2924855523370815E-002
 Born           2   7.0811389665082682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9072203153149809     
 Born           1   3.1703072239658098E-002
 Born           2   6.6052676015264760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8212974013356336     
 Born           1   3.1703072239640320E-002
 Born           2   6.6052676010542802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5245648238716241     
 Born           1   3.1703072239656717E-002
 Born           2   6.6052676014603668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9140772703354791     
 Born           1   3.2924855523376068E-002
 Born           2   7.0811389658011122E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.42365720150144     
 Born           1   2.5098085426342790E-002
 Born           2   4.0627948478499282E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.513828864474423     
 Born           1   3.2924855523376401E-002
 Born           2   7.0811389671629637E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9072203153147269     
 Born           1   3.1703072239651582E-002
 Born           2   6.6052676022597124E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5245648238721685     
 Born           1   3.1703072239635893E-002
 Born           2   6.6052676015995986E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8212974013355767     
 Born           1   3.1703072239659839E-002
 Born           2   6.6052676009535727E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9140772703356927     
 Born           1   3.2924855523375866E-002
 Born           2   7.0811389668818544E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0438296246785068     
 Born           1   3.1703072239639828E-002
 Born           2   6.6052676012935501E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8212974013317131     
 Born           1   3.1703072239645011E-002
 Born           2   6.6052676010659679E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0439305110006778     
 Born           1   3.2924855523370815E-002
 Born           2   7.0811389665082682E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9072203153149809     
 Born           1   3.1703072239658098E-002
 Born           2   6.6052676015264760E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8212974013356336     
 Born           1   3.1703072239640320E-002
 Born           2   6.6052676010542802E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5245648238716241     
 Born           1   3.1703072239656717E-002
 Born           2   6.6052676014603668E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9140772703354791     
 Born           1   3.2924855523376068E-002
 Born           2   7.0811389658011122E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.325548224523715     
 Born           1   2.4555856499112117E-002
 Born           2   4.0159346256141258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.418607354640002     
 Born           1   3.2358781232897364E-002
 Born           2   7.0337017061579377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8176027323424688     
 Born           1   3.1148888197991519E-002
 Born           2   6.5592576124490079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4468448682509907     
 Born           1   3.1148888197974824E-002
 Born           2   6.5592576128521238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6419648515975691     
 Born           1   3.1148888197991397E-002
 Born           2   6.5592576131478535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8243623253890267     
 Born           1   3.2358781232897031E-002
 Born           2   7.0337017064585965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8884716324817044     
 Born           1   3.1148888197962916E-002
 Born           2   6.5592576137896049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6419648515937935     
 Born           1   3.1148888197980874E-002
 Born           2   6.5592576131281047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8885714023561562     
 Born           1   3.2358781232900577E-002
 Born           2   7.0337017067140020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8176027323427131     
 Born           1   3.1148888197998326E-002
 Born           2   6.5592576137493539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6419648515976304     
 Born           1   3.1148888197976943E-002
 Born           2   6.5592576135218897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4468448682504418     
 Born           1   3.1148888197989288E-002
 Born           2   6.5592576132535131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8243623253888268     
 Born           1   3.2358781232896927E-002
 Born           2   7.0337017063285776E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   706.76072871338386     
 Born           1   2.4555856499112117E-002
 Born           2   4.0159346256141258E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.418607354640002     
 Born           1   3.2358781232897364E-002
 Born           2   7.0337017061579377E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8176027323424688     
 Born           1   3.1148888197991519E-002
 Born           2   6.5592576124490079E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4468448682509907     
 Born           1   3.1148888197974824E-002
 Born           2   6.5592576128521238E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6419648515975691     
 Born           1   3.1148888197991397E-002
 Born           2   6.5592576131478535E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8243623253890267     
 Born           1   3.2358781232897031E-002
 Born           2   7.0337017064585965E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8884716324817044     
 Born           1   3.1148888197962916E-002
 Born           2   6.5592576137896049E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6419648515937935     
 Born           1   3.1148888197980874E-002
 Born           2   6.5592576131281047E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8885714023561562     
 Born           1   3.2358781232900577E-002
 Born           2   7.0337017067140020E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8176027323427131     
 Born           1   3.1148888197998326E-002
 Born           2   6.5592576137493539E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6419648515976304     
 Born           1   3.1148888197976943E-002
 Born           2   6.5592576135218897E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4468448682504418     
 Born           1   3.1148888197989288E-002
 Born           2   6.5592576132535131E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8243623253888268     
 Born           1   3.2358781232896927E-002
 Born           2   7.0337017063285776E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.839326908141906     
 Born           1   2.3889409388266388E-002
 Born           2   3.9425926712134442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.171448552437450     
 Born           1   3.1609150328305434E-002
 Born           2   6.9355945830105835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7182440869943441     
 Born           1   3.0419360180817537E-002
 Born           2   6.4662451554202787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3606482167940714     
 Born           1   3.0419360180812198E-002
 Born           2   6.4662451539886250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4431073213542369     
 Born           1   3.0419360180825004E-002
 Born           2   6.4662451548978166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7248634600619503     
 Born           1   3.1609150328295268E-002
 Born           2   6.9355945835912876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7161922756216859     
 Born           1   3.0419360180818152E-002
 Born           2   6.4662451541074142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4431073213505599     
 Born           1   3.0419360180802709E-002
 Born           2   6.4662451548731930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7162902433981362     
 Born           1   3.1609150328301194E-002
 Born           2   6.9355945831020861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7182440869945679     
 Born           1   3.0419360180820167E-002
 Born           2   6.4662451547886673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4431073213542946     
 Born           1   3.0419360180809898E-002
 Born           2   6.4662451551438722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3606482167935265     
 Born           1   3.0419360180819373E-002
 Born           2   6.4662451546633660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7248634600617607     
 Born           1   3.1609150328305483E-002
 Born           2   6.9355945829655512E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   668.28494614972647     
 Born           1   2.3889409388266388E-002
 Born           2   3.9425926712134442E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.171448552437450     
 Born           1   3.1609150328305434E-002
 Born           2   6.9355945830105835E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7182440869943441     
 Born           1   3.0419360180817537E-002
 Born           2   6.4662451554202787E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3606482167940714     
 Born           1   3.0419360180812198E-002
 Born           2   6.4662451539886250E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4431073213542369     
 Born           1   3.0419360180825004E-002
 Born           2   6.4662451548978166E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7248634600619503     
 Born           1   3.1609150328295268E-002
 Born           2   6.9355945835912876E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7161922756216859     
 Born           1   3.0419360180818152E-002
 Born           2   6.4662451541074142E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4431073213505599     
 Born           1   3.0419360180802709E-002
 Born           2   6.4662451548731930E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7162902433981362     
 Born           1   3.1609150328301194E-002
 Born           2   6.9355945831020861E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7182440869945679     
 Born           1   3.0419360180820167E-002
 Born           2   6.4662451547886673E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4431073213542946     
 Born           1   3.0419360180809898E-002
 Born           2   6.4662451551438722E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3606482167935265     
 Born           1   3.0419360180819373E-002
 Born           2   6.4662451546633660E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7248634600617607     
 Born           1   3.1609150328305483E-002
 Born           2   6.9355945829655512E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.763007006445697     
 Born           1   2.3208438484128551E-002
 Born           2   3.8597999549098198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8644721638961954     
 Born           1   3.0813822916780243E-002
 Born           2   6.8149693904041188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6218919662323632     
 Born           1   2.9647401659288846E-002
 Born           2   6.3525261362346735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2770435692731321     
 Born           1   2.9647401659275742E-002
 Born           2   6.3525261368809163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2502489136884201     
 Born           1   2.9647401659295546E-002
 Born           2   6.3525261360349838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6283571897336331     
 Born           1   3.0813822916778828E-002
 Born           2   6.8149693904105360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5491064533053551     
 Born           1   2.9647401659272224E-002
 Born           2   6.3525261360479292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2502489136848594     
 Born           1   2.9647401659288673E-002
 Born           2   6.3525261356147200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5492023559417625     
 Born           1   3.0813822916767306E-002
 Born           2   6.8149693904714952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6218919662325808     
 Born           1   2.9647401659291504E-002
 Born           2   6.3525261362464480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2502489136884769     
 Born           1   2.9647401659276405E-002
 Born           2   6.3525261358634956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2770435692725961     
 Born           1   2.9647401659286417E-002
 Born           2   6.3525261363592023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6283571897334439     
 Born           1   3.0813822916780195E-002
 Born           2   6.8149693899625016E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   634.78561255250395     
 Born           1   2.3208438484128551E-002
 Born           2   3.8597999549098198E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8644721638961954     
 Born           1   3.0813822916780243E-002
 Born           2   6.8149693904041188E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6218919662323632     
 Born           1   2.9647401659288846E-002
 Born           2   6.3525261362346735E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2770435692731321     
 Born           1   2.9647401659275742E-002
 Born           2   6.3525261368809163E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2502489136884201     
 Born           1   2.9647401659295546E-002
 Born           2   6.3525261360349838E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6283571897336331     
 Born           1   3.0813822916778828E-002
 Born           2   6.8149693904105360E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5491064533053551     
 Born           1   2.9647401659272224E-002
 Born           2   6.3525261360479292E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2502489136848594     
 Born           1   2.9647401659288673E-002
 Born           2   6.3525261356147200E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5492023559417625     
 Born           1   3.0813822916767306E-002
 Born           2   6.8149693904714952E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6218919662325808     
 Born           1   2.9647401659291504E-002
 Born           2   6.3525261362464480E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2502489136884769     
 Born           1   2.9647401659276405E-002
 Born           2   6.3525261358634956E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2770435692725961     
 Born           1   2.9647401659286417E-002
 Born           2   6.3525261363592023E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6283571897334439     
 Born           1   3.0813822916780195E-002
 Born           2   6.8149693899625016E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.924045690948148     
 Born           1   2.2606814118460394E-002
 Born           2   3.7827595335474273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5661077082369577     
 Born           1   3.0095397638500741E-002
 Born           2   6.6980276610808381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5392399105387353     
 Born           1   2.8951069903066333E-002
 Born           2   6.2425465994818524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2053178036273478     
 Born           1   2.8951069903053076E-002
 Born           2   6.2425465992419727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0848028806856584     
 Born           1   2.8951069903080030E-002
 Born           2   6.2425465988760788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5455632255088969     
 Born           1   3.0095397638503898E-002
 Born           2   6.6980276615058291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4057677271456201     
 Born           1   2.8951069903060411E-002
 Born           2   6.2425465989871811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0848028806822061     
 Born           1   2.8951069903061621E-002
 Born           2   6.2425465997649186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4058616892382849     
 Born           1   3.0095397638498177E-002
 Born           2   6.6980276612631169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5392399105389321     
 Born           1   2.8951069903077765E-002
 Born           2   6.2425465996407924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0848028806857233     
 Born           1   2.8951069903056761E-002
 Born           2   6.2425465992122398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2053178036268126     
 Born           1   2.8951069903073518E-002
 Born           2   6.2425465998395009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5455632255087264     
 Born           1   3.0095397638498084E-002
 Born           2   6.6980276611214402E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.13564427501717     
 Born           1   2.2606814118460394E-002
 Born           2   3.7827595335474273E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5661077082369577     
 Born           1   3.0095397638500741E-002
 Born           2   6.6980276610808381E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5392399105387353     
 Born           1   2.8951069903066333E-002
 Born           2   6.2425465994818524E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2053178036273478     
 Born           1   2.8951069903053076E-002
 Born           2   6.2425465992419727E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0848028806856584     
 Born           1   2.8951069903080030E-002
 Born           2   6.2425465988760788E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5455632255088969     
 Born           1   3.0095397638503898E-002
 Born           2   6.6980276615058291E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4057677271456201     
 Born           1   2.8951069903060411E-002
 Born           2   6.2425465989871811E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0848028806822061     
 Born           1   2.8951069903061621E-002
 Born           2   6.2425465997649186E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4058616892382849     
 Born           1   3.0095397638498177E-002
 Born           2   6.6980276612631169E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5392399105389321     
 Born           1   2.8951069903077765E-002
 Born           2   6.2425465996407924E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0848028806857233     
 Born           1   2.8951069903056761E-002
 Born           2   6.2425465992122398E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2053178036268126     
 Born           1   2.8951069903073518E-002
 Born           2   6.2425465998395009E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5455632255087264     
 Born           1   3.0095397638498084E-002
 Born           2   6.6980276611214402E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.899880059510217     
 Born           1   2.2152417626241667E-002
 Born           2   3.7228495391162265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3297090753108023     
 Born           1   2.9545374831305100E-002
 Born           2   6.6050192486472717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4778785691343743     
 Born           1   2.8418390747594488E-002
 Born           2   6.1551837084704484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1520641889463588     
 Born           1   2.8418390747579327E-002
 Born           2   6.1551837090244134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9619703485685838     
 Born           1   2.8418390747587920E-002
 Born           2   6.1551837091782224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4840920440569154     
 Born           1   2.9545374831301791E-002
 Born           2   6.6050192488552109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2993474316708795     
 Born           1   2.8418390747572016E-002
 Born           2   6.1551837088340722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9619703485651998     
 Born           1   2.8418390747577515E-002
 Born           2   6.1551837088199478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2994398747474518     
 Born           1   2.9545374831298186E-002
 Born           2   6.6050192489055368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4778785691345671     
 Born           1   2.8418390747591012E-002
 Born           2   6.1551837090300702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9619703485686530     
 Born           1   2.8418390747576031E-002
 Born           2   6.1551837081400961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1520641889458307     
 Born           1   2.8418390747585419E-002
 Born           2   6.1551837085434491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4840920440567507     
 Born           1   2.9545374831292586E-002
 Born           2   6.6050192493913610E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   589.34261417386597     
 Born           1   2.2152417626241667E-002
 Born           2   3.7228495391162265E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3297090753108023     
 Born           1   2.9545374831305100E-002
 Born           2   6.6050192486472717E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4778785691343743     
 Born           1   2.8418390747594488E-002
 Born           2   6.1551837084704484E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1520641889463588     
 Born           1   2.8418390747579327E-002
 Born           2   6.1551837090244134E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9619703485685838     
 Born           1   2.8418390747587920E-002
 Born           2   6.1551837091782224E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4840920440569154     
 Born           1   2.9545374831301791E-002
 Born           2   6.6050192488552109E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2993474316708795     
 Born           1   2.8418390747572016E-002
 Born           2   6.1551837088340722E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9619703485651998     
 Born           1   2.8418390747577515E-002
 Born           2   6.1551837088199478E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2994398747474518     
 Born           1   2.9545374831298186E-002
 Born           2   6.6050192489055368E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4778785691345671     
 Born           1   2.8418390747591012E-002
 Born           2   6.1551837090300702E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9619703485686530     
 Born           1   2.8418390747576031E-002
 Born           2   6.1551837081400961E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1520641889458307     
 Born           1   2.8418390747585419E-002
 Born           2   6.1551837085434491E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4840920440567507     
 Born           1   2.9545374831292586E-002
 Born           2   6.6050192493913610E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.994860867376513     
 Born           1   2.1887463497109849E-002
 Born           2   3.6873614629234577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1887451361415522     
 Born           1   2.9222178647483710E-002
 Born           2   6.5492556338766778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4424366003845814     
 Born           1   2.8105522854996158E-002
 Born           2   6.1028381286561141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1213038642070186     
 Born           1   2.8105522854988112E-002
 Born           2   6.1028381295384703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8910214711028397     
 Born           1   2.8105522854998535E-002
 Born           2   6.1028381293394454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4485851405604833     
 Born           1   2.9222178647483967E-002
 Born           2   6.5492556345497966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2378780529033753     
 Born           1   2.8105522854981642E-002
 Born           2   6.1028381300375347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8910214710994975     
 Born           1   2.8105522854988074E-002
 Born           2   6.1028381286996733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2379695925585992     
 Born           1   2.9222178647481362E-002
 Born           2   6.5492556341858964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4424366003847555     
 Born           1   2.8105522855002816E-002
 Born           2   6.1028381296982153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8910214711028903     
 Born           1   2.8105522854988848E-002
 Born           2   6.1028381295250527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1213038642064861     
 Born           1   2.8105522854995332E-002
 Born           2   6.1028381289994064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4485851405603194     
 Born           1   2.9222178647487409E-002
 Born           2   6.5492556339758037E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   578.82431131370186     
 Born           1   2.1887463497109849E-002
 Born           2   3.6873614629234577E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1887451361415522     
 Born           1   2.9222178647483710E-002
 Born           2   6.5492556338766778E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4424366003845814     
 Born           1   2.8105522854996158E-002
 Born           2   6.1028381286561141E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1213038642070186     
 Born           1   2.8105522854988112E-002
 Born           2   6.1028381295384703E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8910214711028397     
 Born           1   2.8105522854998535E-002
 Born           2   6.1028381293394454E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4485851405604833     
 Born           1   2.9222178647483967E-002
 Born           2   6.5492556345497966E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2378780529033753     
 Born           1   2.8105522854981642E-002
 Born           2   6.1028381300375347E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8910214710994975     
 Born           1   2.8105522854988074E-002
 Born           2   6.1028381286996733E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2379695925585992     
 Born           1   2.9222178647481362E-002
 Born           2   6.5492556341858964E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4424366003847555     
 Born           1   2.8105522855002816E-002
 Born           2   6.1028381296982153E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8910214711028903     
 Born           1   2.8105522854988848E-002
 Born           2   6.1028381295250527E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1213038642064861     
 Born           1   2.8105522854995332E-002
 Born           2   6.1028381289994064E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4485851405603194     
 Born           1   2.9222178647487409E-002
 Born           2   6.5492556339758037E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.648828517921665     
 Born           1   2.0831225583745117E-002
 Born           2   3.5426353269718081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6121868455128432     
 Born           1   2.7918594041537282E-002
 Born           2   6.3178383638308781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3030942859029504     
 Born           1   2.6844398495614458E-002
 Born           2   5.8857957584822982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0003596790294895     
 Born           1   2.6844398495586064E-002
 Born           2   5.8857957587209413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6120725274104437     
 Born           1   2.6844398495606828E-002
 Born           2   5.8857957583622804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3089785312809208     
 Born           1   2.7918594041533476E-002
 Born           2   6.3178383635270074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9961976323393298     
 Born           1   2.6844398495594394E-002
 Born           2   5.8857957588857170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6120725274072605     
 Born           1   2.6844398495586293E-002
 Born           2   5.8857957593181910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9962854630209912     
 Born           1   2.7918594041544731E-002
 Born           2   6.3178383631601283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3030942859031320     
 Born           1   2.6844398495606783E-002
 Born           2   5.8857957586791507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6120725274105130     
 Born           1   2.6844398495594109E-002
 Born           2   5.8857957585160081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0003596790289824     
 Born           1   2.6844398495605125E-002
 Born           2   5.8857957585273760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3089785312807769     
 Born           1   2.7918594041539447E-002
 Born           2   6.3178383640064009E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   539.55363062009906     
 Born           1   2.0831225583745117E-002
 Born           2   3.5426353269718081E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6121868455128432     
 Born           1   2.7918594041537282E-002
 Born           2   6.3178383638308781E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3030942859029504     
 Born           1   2.6844398495614458E-002
 Born           2   5.8857957584822982E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0003596790294895     
 Born           1   2.6844398495586064E-002
 Born           2   5.8857957587209413E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6120725274104437     
 Born           1   2.6844398495606828E-002
 Born           2   5.8857957583622804E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3089785312809208     
 Born           1   2.7918594041533476E-002
 Born           2   6.3178383635270074E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9961976323393298     
 Born           1   2.6844398495594394E-002
 Born           2   5.8857957588857170E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6120725274072605     
 Born           1   2.6844398495586293E-002
 Born           2   5.8857957593181910E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9962854630209912     
 Born           1   2.7918594041544731E-002
 Born           2   6.3178383631601283E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3030942859031320     
 Born           1   2.6844398495606783E-002
 Born           2   5.8857957586791507E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6120725274105130     
 Born           1   2.6844398495594109E-002
 Born           2   5.8857957585160081E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0003596790289824     
 Born           1   2.6844398495605125E-002
 Born           2   5.8857957585273760E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3089785312807769     
 Born           1   2.7918594041539447E-002
 Born           2   6.3178383640064009E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.72930912481868     
 Born           1   1.7124270170538785E-002
 Born           2   3.0078613622047335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5614287187372939     
 Born           1   2.3210239716326228E-002
 Born           2   5.4284046367740984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8301775137206224     
 Born           1   2.2296037792066539E-002
 Born           2   5.0531279534236268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5898129015763542     
 Born           1   2.2296037792051391E-002
 Born           2   5.0531279541375475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6652616182621407     
 Born           1   2.2296037792065786E-002
 Born           2   5.0531279539646355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8350844628804779     
 Born           1   2.3210239716323706E-002
 Born           2   5.4284046366878690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1758666657734720     
 Born           1   2.2296037792049642E-002
 Born           2   5.0531279543040010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6652616182595690     
 Born           1   2.2296037792055422E-002
 Born           2   5.0531279534218128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1759405064880619     
 Born           1   2.3210239716323078E-002
 Born           2   5.4284046366258832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8301775137207712     
 Born           1   2.2296037792063815E-002
 Born           2   5.0531279540269995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6652616182621935     
 Born           1   2.2296037792052307E-002
 Born           2   5.0531279539083654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5898129015759175     
 Born           1   2.2296037792061355E-002
 Born           2   5.0531279539208067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8350844628803600     
 Born           1   2.3210239716324264E-002
 Born           2   5.4284046363541381E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.13240841872818     
 Born           1   1.7124270170538785E-002
 Born           2   3.0078613622047335E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5614287187372939     
 Born           1   2.3210239716326228E-002
 Born           2   5.4284046367740984E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8301775137206224     
 Born           1   2.2296037792066539E-002
 Born           2   5.0531279534236268E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5898129015763542     
 Born           1   2.2296037792051391E-002
 Born           2   5.0531279541375475E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6652616182621407     
 Born           1   2.2296037792065786E-002
 Born           2   5.0531279539646355E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8350844628804779     
 Born           1   2.3210239716323706E-002
 Born           2   5.4284046366878690E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1758666657734720     
 Born           1   2.2296037792049642E-002
 Born           2   5.0531279543040010E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6652616182595690     
 Born           1   2.2296037792055422E-002
 Born           2   5.0531279534218128E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1759405064880619     
 Born           1   2.3210239716323078E-002
 Born           2   5.4284046366258832E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8301775137207712     
 Born           1   2.2296037792063815E-002
 Born           2   5.0531279540269995E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6652616182621935     
 Born           1   2.2296037792052307E-002
 Born           2   5.0531279539083654E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5898129015759175     
 Born           1   2.2296037792061355E-002
 Born           2   5.0531279539208067E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8350844628803600     
 Born           1   2.3210239716324264E-002
 Born           2   5.4284046363541381E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.910773957812339     
 Born           1   1.3647810624260371E-002
 Born           2   2.4824721049494006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7826150071933053     
 Born           1   1.8675547653384243E-002
 Born           2   4.5250816950117007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4030047094048308     
 Born           1   1.7921299725874654E-002
 Born           2   4.2086889244486914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2188989831925181     
 Born           1   1.7921299725863815E-002
 Born           2   4.2086889241623821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8099456814098360     
 Born           1   1.7921299725875868E-002
 Born           2   4.2086889240724326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4069414111730627     
 Born           1   1.8675547653386020E-002
 Born           2   4.5250816951285547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4347897538601782     
 Born           1   1.7921299725862365E-002
 Born           2   4.2086889241655622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8099456814078123     
 Born           1   1.7921299725866958E-002
 Born           2   4.2086889238835219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4348494283880626     
 Born           1   1.8675547653388587E-002
 Born           2   4.5250816947513560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4030047094049369     
 Born           1   1.7921299725873165E-002
 Born           2   4.2086889244163544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8099456814098707     
 Born           1   1.7921299725864842E-002
 Born           2   4.2086889240909670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2188989831921535     
 Born           1   1.7921299725875764E-002
 Born           2   4.2086889242933320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4069414111729674     
 Born           1   1.8675547653388254E-002
 Born           2   4.5250816946920860E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   346.99701254468675     
 Born           1   1.3647810624260371E-002
 Born           2   2.4824721049494006E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7826150071933053     
 Born           1   1.8675547653384243E-002
 Born           2   4.5250816950117007E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4030047094048308     
 Born           1   1.7921299725874654E-002
 Born           2   4.2086889244486914E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2188989831925181     
 Born           1   1.7921299725863815E-002
 Born           2   4.2086889241623821E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8099456814098360     
 Born           1   1.7921299725875868E-002
 Born           2   4.2086889240724326E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4069414111730627     
 Born           1   1.8675547653386020E-002
 Born           2   4.5250816951285547E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4347897538601782     
 Born           1   1.7921299725862365E-002
 Born           2   4.2086889241655622E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8099456814078123     
 Born           1   1.7921299725866958E-002
 Born           2   4.2086889238835219E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4348494283880626     
 Born           1   1.8675547653388587E-002
 Born           2   4.5250816947513560E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4030047094049369     
 Born           1   1.7921299725873165E-002
 Born           2   4.2086889244163544E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8099456814098707     
 Born           1   1.7921299725864842E-002
 Born           2   4.2086889240909670E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2188989831921535     
 Born           1   1.7921299725875764E-002
 Born           2   4.2086889242933320E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4069414111729674     
 Born           1   1.8675547653388254E-002
 Born           2   4.5250816946920860E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.755749040344128     
 Born           1   1.3347138485881640E-002
 Born           2   2.4618380170193276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9411877374727631     
 Born           1   1.8350030290343829E-002
 Born           2   4.5048757074361121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3408779634700974     
 Born           1   1.7600927507019703E-002
 Born           2   4.1887661937978918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1650511138467929     
 Born           1   1.7600927507003327E-002
 Born           2   4.1887661943638846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6856592036141551     
 Born           1   1.7600927507017923E-002
 Born           2   4.1887661936726996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3447816820007210     
 Born           1   1.8350030290344502E-002
 Born           2   4.5048757070451319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3271257770689671     
 Born           1   1.7600927507006897E-002
 Born           2   4.1887661938402644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6856592036121976     
 Born           1   1.7600927507012244E-002
 Born           2   4.1887661938834468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3271852949753109     
 Born           1   1.8350030290338454E-002
 Born           2   4.5048757074396520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3408779634701877     
 Born           1   1.7600927507010200E-002
 Born           2   4.1887661946498639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6856592036141818     
 Born           1   1.7600927507005565E-002
 Born           2   4.1887661941713032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1650511138464119     
 Born           1   1.7600927507015134E-002
 Born           2   4.1887661942652812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3447816820006457     
 Born           1   1.8350030290341688E-002
 Born           2   4.5048757069276267E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.50619197694834     
 Born           1   1.3347138485881640E-002
 Born           2   2.4618380170193276E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9411877374727631     
 Born           1   1.8350030290343829E-002
 Born           2   4.5048757074361121E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3408779634700974     
 Born           1   1.7600927507019703E-002
 Born           2   4.1887661937978918E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1650511138467929     
 Born           1   1.7600927507003327E-002
 Born           2   4.1887661943638846E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6856592036141551     
 Born           1   1.7600927507017923E-002
 Born           2   4.1887661936726996E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3447816820007210     
 Born           1   1.8350030290344502E-002
 Born           2   4.5048757070451319E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3271257770689671     
 Born           1   1.7600927507006897E-002
 Born           2   4.1887661938402644E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6856592036121976     
 Born           1   1.7600927507012244E-002
 Born           2   4.1887661938834468E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3271852949753109     
 Born           1   1.8350030290338454E-002
 Born           2   4.5048757074396520E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3408779634701877     
 Born           1   1.7600927507010200E-002
 Born           2   4.1887661946498639E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6856592036141818     
 Born           1   1.7600927507005565E-002
 Born           2   4.1887661941713032E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1650511138464119     
 Born           1   1.7600927507015134E-002
 Born           2   4.1887661942652812E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3447816820006457     
 Born           1   1.8350030290341688E-002
 Born           2   4.5048757069276267E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.226780474989226     
 Born           1   1.4234159881634413E-002
 Born           2   2.6524701741369487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0782750680747446     
 Born           1   1.9675439613866506E-002
 Born           2   4.8717803158474597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3930157159370988     
 Born           1   1.8865130204144338E-002
 Born           2   4.5293528850028170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2105513503314564     
 Born           1   1.8865130204131171E-002
 Born           2   4.5293528853306404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7903091806881579     
 Born           1   1.8865130204143207E-002
 Born           2   4.5293528849765421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3972938542631204     
 Born           1   1.9675439613868438E-002
 Born           2   4.8717803158179660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4178513685130749     
 Born           1   1.8865130204131591E-002
 Born           2   4.5293528855103131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7903091806860689     
 Born           1   1.8865130204135057E-002
 Born           2   4.5293528850203574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4179171202506446     
 Born           1   1.9675439613861728E-002
 Born           2   4.8717803158010918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3930157159371992     
 Born           1   1.8865130204144029E-002
 Born           2   4.5293528850595825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7903091806882045     
 Born           1   1.8865130204132965E-002
 Born           2   4.5293528848858296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2105513503310394     
 Born           1   1.8865130204142818E-002
 Born           2   4.5293528851824185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3972938542630371     
 Born           1   1.9675439613862273E-002
 Born           2   4.8717803161965193E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.36533055043890     
 Born           1   1.4234159881634413E-002
 Born           2   2.6524701741369487E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0782750680747446     
 Born           1   1.9675439613866506E-002
 Born           2   4.8717803158474597E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3930157159370988     
 Born           1   1.8865130204144338E-002
 Born           2   4.5293528850028170E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2105513503314564     
 Born           1   1.8865130204131171E-002
 Born           2   4.5293528853306404E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7903091806881579     
 Born           1   1.8865130204143207E-002
 Born           2   4.5293528849765421E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3972938542631204     
 Born           1   1.9675439613868438E-002
 Born           2   4.8717803158179660E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4178513685130749     
 Born           1   1.8865130204131591E-002
 Born           2   4.5293528855103131E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7903091806860689     
 Born           1   1.8865130204135057E-002
 Born           2   4.5293528850203574E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4179171202506446     
 Born           1   1.9675439613861728E-002
 Born           2   4.8717803158010918E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3930157159371992     
 Born           1   1.8865130204144029E-002
 Born           2   4.5293528850595825E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7903091806882045     
 Born           1   1.8865130204132965E-002
 Born           2   4.5293528848858296E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2105513503310394     
 Born           1   1.8865130204142818E-002
 Born           2   4.5293528851824185E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3972938542630371     
 Born           1   1.9675439613862273E-002
 Born           2   4.8717803161965193E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.661178070055939     
 Born           1   1.5188892922130564E-002
 Born           2   2.8555805176813509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.4157713910919423     
 Born           1   2.1109185621476543E-002
 Born           2   5.2653182039897512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4515033454518174     
 Born           1   2.0233202291496763E-002
 Born           2   4.8947128846392862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2615818135961634     
 Born           1   2.0233202291479596E-002
 Born           2   4.8947128851056077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9076919449299607     
 Born           1   2.0233202291490150E-002
 Born           2   4.8947128846357348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4561889163499786     
 Born           1   2.1109185621479853E-002
 Born           2   5.2653182039913876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5196130913892709     
 Born           1   2.0233202291481688E-002
 Born           2   4.8947128842565093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9076919449277119     
 Born           1   2.0233202291482587E-002
 Born           2   4.8947128842116789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5196856141059802     
 Born           1   2.1109185621473937E-002
 Born           2   5.2653182043467098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4515033454519177     
 Born           1   2.0233202291497741E-002
 Born           2   4.8947128843986875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9076919449300176     
 Born           1   2.0233202291485359E-002
 Born           2   4.8947128843301226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2615818135956836     
 Born           1   2.0233202291495871E-002
 Born           2   4.8947128847164110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4561889163498916     
 Born           1   2.1109185621479478E-002
 Born           2   5.2653182035321494E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.23016409488008     
 Born           1   1.5188892922130564E-002
 Born           2   2.8555805176813509E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.4157713910919423     
 Born           1   2.1109185621476543E-002
 Born           2   5.2653182039897512E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4515033454518174     
 Born           1   2.0233202291496763E-002
 Born           2   4.8947128846392862E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2615818135961634     
 Born           1   2.0233202291479596E-002
 Born           2   4.8947128851056077E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9076919449299607     
 Born           1   2.0233202291490150E-002
 Born           2   4.8947128846357348E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4561889163499786     
 Born           1   2.1109185621479853E-002
 Born           2   5.2653182039913876E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5196130913892709     
 Born           1   2.0233202291481688E-002
 Born           2   4.8947128842565093E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9076919449277119     
 Born           1   2.0233202291482587E-002
 Born           2   4.8947128842116789E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5196856141059802     
 Born           1   2.1109185621473937E-002
 Born           2   5.2653182043467098E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4515033454519177     
 Born           1   2.0233202291497741E-002
 Born           2   4.8947128843986875E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9076919449300176     
 Born           1   2.0233202291485359E-002
 Born           2   4.8947128843301226E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2615818135956836     
 Born           1   2.0233202291495871E-002
 Born           2   4.8947128847164110E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4561889163498916     
 Born           1   2.1109185621479478E-002
 Born           2   5.2653182035321494E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.850191902919939     
 Born           1   1.6164693400151663E-002
 Born           2   3.0613870344397660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9124707303472075     
 Born           1   2.2584360503973017E-002
 Born           2   5.6673292717242641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5137062294851273     
 Born           1   2.1641282454823090E-002
 Born           2   5.2679836633762792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3158424082278080     
 Born           1   2.1641282454814469E-002
 Born           2   5.2679836633944640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0325183442054842     
 Born           1   2.1641282454835400E-002
 Born           2   5.2679836630326237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5188123429212084     
 Born           1   2.2584360503975595E-002
 Born           2   5.6673292711264533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6278253759832033     
 Born           1   2.1641282454820530E-002
 Born           2   5.2679836631335060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0325183442030834     
 Born           1   2.1641282454817886E-002
 Born           2   5.2679836632456207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6279048743583684     
 Born           1   2.2584360503970339E-002
 Born           2   5.6673292721792915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5137062294852328     
 Born           1   2.1641282454829588E-002
 Born           2   5.2679836630350131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0325183442055508     
 Born           1   2.1641282454812685E-002
 Born           2   5.2679836634965037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3158424082272824     
 Born           1   2.1641282454833072E-002
 Born           2   5.2679836630683238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5188123429211060     
 Born           1   2.2584360503964708E-002
 Born           2   5.6673292726794157E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.82847902661109     
 Born           1   1.6164693400151663E-002
 Born           2   3.0613870344397660E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9124707303472075     
 Born           1   2.2584360503973017E-002
 Born           2   5.6673292717242641E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5137062294851273     
 Born           1   2.1641282454823090E-002
 Born           2   5.2679836633762792E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3158424082278080     
 Born           1   2.1641282454814469E-002
 Born           2   5.2679836633944640E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0325183442054842     
 Born           1   2.1641282454835400E-002
 Born           2   5.2679836630326237E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5188123429212084     
 Born           1   2.2584360503975595E-002
 Born           2   5.6673292711264533E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6278253759832033     
 Born           1   2.1641282454820530E-002
 Born           2   5.2679836631335060E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0325183442030834     
 Born           1   2.1641282454817886E-002
 Born           2   5.2679836632456207E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6279048743583684     
 Born           1   2.2584360503970339E-002
 Born           2   5.6673292721792915E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5137062294852328     
 Born           1   2.1641282454829588E-002
 Born           2   5.2679836630350131E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0325183442055508     
 Born           1   2.1641282454812685E-002
 Born           2   5.2679836634965037E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3158424082272824     
 Born           1   2.1641282454833072E-002
 Born           2   5.2679836630683238E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5188123429211060     
 Born           1   2.2584360503964708E-002
 Born           2   5.6673292726794157E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.443760615399256     
 Born           1   1.7078837699968881E-002
 Born           2   3.2528351287691852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.449544923910663     
 Born           1   2.3977440143094417E-002
 Born           2   6.0447560098877447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5741786371096624     
 Born           1   2.2971375973656415E-002
 Born           2   5.6184622600767121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3685832079047260     
 Born           1   2.2971375973640865E-002
 Born           2   5.6184622606992468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1538606177284789     
 Born           1   2.2971375973661494E-002
 Born           2   5.6184622592914401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5796821151708247     
 Born           1   2.3977440143094168E-002
 Born           2   6.0447560101123649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7330150444260330     
 Born           1   2.2971375973650749E-002
 Born           2   5.6184622601494851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1538606177259627     
 Born           1   2.2971375973645701E-002
 Born           2   5.6184622602993503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7331011216984500     
 Born           1   2.3977440143084939E-002
 Born           2   6.0447560098263260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5741786371097877     
 Born           1   2.2971375973658944E-002
 Born           2   5.6184622605985806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1538606177285620     
 Born           1   2.2971375973642540E-002
 Born           2   5.6184622603497081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3685832079041511     
 Born           1   2.2971375973656047E-002
 Born           2   5.6184622604424501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5796821151707465     
 Born           1   2.3977440143088700E-002
 Born           2   6.0447560096883152E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.55222432812019     
 Born           1   1.7078837699968881E-002
 Born           2   3.2528351287691852E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.449544923910663     
 Born           1   2.3977440143094417E-002
 Born           2   6.0447560098877447E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5741786371096624     
 Born           1   2.2971375973656415E-002
 Born           2   5.6184622600767121E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3685832079047260     
 Born           1   2.2971375973640865E-002
 Born           2   5.6184622606992468E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1538606177284789     
 Born           1   2.2971375973661494E-002
 Born           2   5.6184622592914401E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5796821151708247     
 Born           1   2.3977440143094168E-002
 Born           2   6.0447560101123649E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7330150444260330     
 Born           1   2.2971375973650749E-002
 Born           2   5.6184622601494851E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1538606177259627     
 Born           1   2.2971375973645701E-002
 Born           2   5.6184622602993503E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7331011216984500     
 Born           1   2.3977440143084939E-002
 Born           2   6.0447560098263260E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5741786371097877     
 Born           1   2.2971375973658944E-002
 Born           2   5.6184622605985806E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1538606177285620     
 Born           1   2.2971375973642540E-002
 Born           2   5.6184622603497081E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3685832079041511     
 Born           1   2.2971375973656047E-002
 Born           2   5.6184622604424501E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5796821151707465     
 Born           1   2.3977440143088700E-002
 Born           2   6.0447560096883152E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.704319790562963     
 Born           1   1.7812840802098551E-002
 Born           2   3.4057091943488585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.809452203476559     
 Born           1   2.5105873428798109E-002
 Born           2   6.3490824947512133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6243984590643017     
 Born           1   2.4049032102686003E-002
 Born           2   5.9010821395375422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4123744375089269     
 Born           1   2.4049032102671807E-002
 Born           2   5.9010821385224809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2546216063114102     
 Born           1   2.4049032102675248E-002
 Born           2   5.9010821389560222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6302232010471009     
 Born           1   2.5105873428798352E-002
 Born           2   6.3490824948455525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8203614522232856     
 Born           1   2.4049032102661318E-002
 Born           2   5.9010821389593155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2546216063087390     
 Born           1   2.4049032102664701E-002
 Born           2   5.9010821386727080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8204528388035390     
 Born           1   2.5105873428799337E-002
 Born           2   6.3490824942044136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6243984590644109     
 Born           1   2.4049032102686031E-002
 Born           2   5.9010821389179708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2546216063114795     
 Born           1   2.4049032102668351E-002
 Born           2   5.9010821390278797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4123744375083083     
 Born           1   2.4049032102685320E-002
 Born           2   5.9010821388886587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6302232010470086     
 Born           1   2.5105873428800003E-002
 Born           2   6.3490824953358870E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.62801207440469     
 Born           1   1.7812840802098551E-002
 Born           2   3.4057091943488585E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.809452203476559     
 Born           1   2.5105873428798109E-002
 Born           2   6.3490824947512133E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6243984590643017     
 Born           1   2.4049032102686003E-002
 Born           2   5.9010821395375422E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4123744375089269     
 Born           1   2.4049032102671807E-002
 Born           2   5.9010821385224809E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2546216063114102     
 Born           1   2.4049032102675248E-002
 Born           2   5.9010821389560222E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6302232010471009     
 Born           1   2.5105873428798352E-002
 Born           2   6.3490824948455525E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8203614522232856     
 Born           1   2.4049032102661318E-002
 Born           2   5.9010821389593155E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2546216063087390     
 Born           1   2.4049032102664701E-002
 Born           2   5.9010821386727080E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8204528388035390     
 Born           1   2.5105873428799337E-002
 Born           2   6.3490824942044136E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6243984590644109     
 Born           1   2.4049032102686031E-002
 Born           2   5.9010821389179708E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2546216063114795     
 Born           1   2.4049032102668351E-002
 Born           2   5.9010821390278797E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4123744375083083     
 Born           1   2.4049032102685320E-002
 Born           2   5.9010821388886587E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6302232010470086     
 Born           1   2.5105873428800003E-002
 Born           2   6.3490824953358870E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.534808444118610     
 Born           1   1.8235926862278731E-002
 Born           2   3.4934183600698624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.709264552064068     
 Born           1   2.5762933120400271E-002
 Born           2   6.5255883259634091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6543709691289081     
 Born           1   2.4676648544466839E-002
 Born           2   6.0650088009968911E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4385050504966412     
 Born           1   2.4676648544455362E-002
 Born           2   6.0650088004132990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3147526641001641     
 Born           1   2.4676648544474523E-002
 Born           2   6.0650088005549791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6603817012939648     
 Born           1   2.5762933120405264E-002
 Born           2   6.5255883258312096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8724860009267696     
 Born           1   2.4676648544455219E-002
 Born           2   6.0650088006147153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3147526640974481     
 Born           1   2.4676648544451240E-002
 Born           2   6.0650087999724841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8725804548120606     
 Born           1   2.5762933120406232E-002
 Born           2   6.5255883258112277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6543709691289969     
 Born           1   2.4676648544466970E-002
 Born           2   6.0650088003790023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.3147526641002414     
 Born           1   2.4676648544450362E-002
 Born           2   6.0650087999564392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4385050504959955     
 Born           1   2.4676648544472941E-002
 Born           2   6.0650088004206045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6603817012938884     
 Born           1   2.5762933120403599E-002
 Born           2   6.5255883257942749E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.17078920501183     
 Born           1   1.8235926862278731E-002
 Born           2   3.4934183600698624E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.709264552064068     
 Born           1   2.5762933120400271E-002
 Born           2   6.5255883259634091E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6543709691289081     
 Born           1   2.4676648544466839E-002
 Born           2   6.0650088009968911E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4385050504966412     
 Born           1   2.4676648544455362E-002
 Born           2   6.0650088004132990E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.3147526641001641     
 Born           1   2.4676648544474523E-002
 Born           2   6.0650088005549791E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6603817012939648     
 Born           1   2.5762933120405264E-002
 Born           2   6.5255883258312096E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8724860009267696     
 Born           1   2.4676648544455219E-002
 Born           2   6.0650088006147153E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.3147526640974481     
 Born           1   2.4676648544451240E-002
 Born           2   6.0650087999724841E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8725804548120606     
 Born           1   2.5762933120406232E-002
 Born           2   6.5255883258112277E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6543709691289969     
 Born           1   2.4676648544466970E-002
 Born           2   6.0650088003790023E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.3147526641002414     
 Born           1   2.4676648544450362E-002
 Born           2   6.0650087999564392E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4385050504959955     
 Born           1   2.4676648544472941E-002
 Born           2   6.0650088004206045E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6603817012938884     
 Born           1   2.5762933120403599E-002
 Born           2   6.5255883257942749E-005
 end RHOVAL
10.11.2023 12:15:16:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:16:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71344206
          p =  0.74852032
          d =  9.54857877
          ns   9.54857877
          -------------------
          TOT 11.00691997
   ==========================
      2   s =  0.71015292
          p =  0.70501811
          d =  9.54098259
          ns   9.54098259
          -------------------
          TOT 10.95234143
   ==========================
      3   s =  0.71014678
          p =  0.70501499
          d =  9.54098212
          ns   9.54098212
          -------------------
          TOT 10.95233200
   ==========================
      4   s =  0.71014678
          p =  0.70501499
          d =  9.54098212
          ns   9.54098212
          -------------------
          TOT 10.95233200
   ==========================
      5   s =  0.71014678
          p =  0.70501499
          d =  9.54098212
          ns   9.54098212
          -------------------
          TOT 10.95233200
   ==========================
      6   s =  0.71015292
          p =  0.70501811
          d =  9.54098259
          ns   9.54098259
          -------------------
          TOT 10.95234143
   ==========================
      7   s =  0.71014678
          p =  0.70501499
          d =  9.54098212
          ns   9.54098212
          -------------------
          TOT 10.95233200
   ==========================
      8   s =  0.71014678
          p =  0.70501499
          d =  9.54098212
          ns   9.54098212
          -------------------
          TOT 10.95233200
   ==========================
      9   s =  0.71015292
          p =  0.70501811
          d =  9.54098259
          ns   9.54098259
          -------------------
          TOT 10.95234143
   ==========================
     10   s =  0.71014678
          p =  0.70501499
          d =  9.54098212
          ns   9.54098212
          -------------------
          TOT 10.95233200
   ==========================
     11   s =  0.71014678
          p =  0.70501499
          d =  9.54098212
          ns   9.54098212
          -------------------
          TOT 10.95233200
   ==========================
     12   s =  0.71014678
          p =  0.70501499
          d =  9.54098212
          ns   9.54098212
          -------------------
          TOT 10.95233200
   ==========================
     13   s =  0.71015292
          p =  0.70501811
          d =  9.54098259
          ns   9.54098259
          -------------------
          TOT 10.95234143

############################################

10.11.2023 12:15:16:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:16:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:15:16:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:16:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006920
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =     0.006920

  Atom    2 charge in wigner seitz cell =   28.952341
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047659

  Atom    3 charge in wigner seitz cell =   28.952332
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047668

  Atom    4 charge in wigner seitz cell =   28.952332
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047668

  Atom    5 charge in wigner seitz cell =   28.952332
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047668

  Atom    6 charge in wigner seitz cell =   28.952341
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047659

  Atom    7 charge in wigner seitz cell =   28.952332
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047668

  Atom    8 charge in wigner seitz cell =   28.952332
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047668

  Atom    9 charge in wigner seitz cell =   28.952341
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047659

  Atom   10 charge in wigner seitz cell =   28.952332
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047668

  Atom   11 charge in wigner seitz cell =   28.952332
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047668

  Atom   12 charge in wigner seitz cell =   28.952332
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047668

  Atom   13 charge in wigner seitz cell =   28.952341
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.047659

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:15:16:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:16:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:16:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:16:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:15:16:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:16:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:16:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:16:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:15:17:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:17:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:17:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:17:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:17:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:17:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  5.2610D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.9743D-02
      rms-error for atom  2 :v+ + v- =  4.8754D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.9902D-02
      rms-error for atom  3 :v+ + v- =  4.8745D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.9903D-02
      rms-error for atom  4 :v+ + v- =  4.8745D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.9903D-02
      rms-error for atom  5 :v+ + v- =  4.8745D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.9903D-02
      rms-error for atom  6 :v+ + v- =  4.8754D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.9902D-02
      rms-error for atom  7 :v+ + v- =  4.8745D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.9903D-02
      rms-error for atom  8 :v+ + v- =  4.8745D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.9903D-02
      rms-error for atom  9 :v+ + v- =  4.8754D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.9902D-02
      rms-error for atom 10 :v+ + v- =  4.8745D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.9903D-02
      rms-error for atom 11 :v+ + v- =  4.8745D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.9903D-02
      rms-error for atom 12 :v+ + v- =  4.8745D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.9903D-02
      rms-error for atom 13 :v+ + v- =  4.8754D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.9902D-02
      ITERATION  11 average rms-error : v+ + v- =  2.0486D-02
10.11.2023 12:15:17:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:17:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   2.0918184343389573E-017
 cutting pot. ispin           1 iatom           1 ilm           3 rms   8.1518949349203532E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   4.5609461641814919E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.5580299869595256E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.6693829681691148E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.7136669217166838E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   7.3138585450998317E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.7724911285741328E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   4.3096912207217937E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.7356217097050486E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.1498354992762539E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   8.6053882187197920E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.7390970888350151E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.1971286514422651E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.9699590664933602E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.4714553519455428E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.7630471109745481E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   7.3018644891958281E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.1300145083343785E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.9715879843944560E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3350816994558183E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   7.6399951855009047E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   3.0849877968300350E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5823853413298186E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.4792007158156039E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2544445971963222E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.3036610715028248E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   7.6923598998633950E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2457575864721895E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.7032568307781703E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6218442793337758E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   4.2181691940771419E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6218442793317575E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.3617644103320401E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2457575864775488E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7330292838641537E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   4.0318042660264799E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5351143889481386E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.6865996729756138E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.6358741613280808E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.5762723580602083E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.1987511830527110E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.6292089926843774E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   4.3032843768448781E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   4.6256959243626381E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1273993430217700E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5816422173016597E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4166063065517274E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   6.7579328620988501E-018
 cutting pot. ispin           1 iatom           3 ilm          11 rms   6.1696151803634320E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   1.5521962243219297E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7667666386659375E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.0576521715649070E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0741675045213633E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7812761775045845E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.4303257080393109E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.0399181388876543E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   7.5653427118596087E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.5581857438206604E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4272148020987419E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.5003227713624400E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4361102827409764E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   9.4798820305509536E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   4.3157642933145794E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5816422168831317E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1273993430234076E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.6112920781933476E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4166063065526479E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7812761775049965E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.5795103686936505E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.0576521715650350E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7667666386648126E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.1017520147118778E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0741675045259213E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   1.0332034155703113E-016
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.8097302083656332E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4361102827366984E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   4.6828086181053773E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4272148029808942E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   3.3242341183441911E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.5003227713627457E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   9.8341218219988839E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.6328607733536522E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.8147504367445047E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   6.7926412021768934E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1273993430234093E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5816422173023488E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4166063065508004E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   5.0726838039488220E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   7.7281752024006156E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   4.8873377622605602E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7667666386661549E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.0576521715663062E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0741675045213248E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7812761775056188E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.6453456427754198E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   9.2311819653737396E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.9913294593893319E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   3.9837263006928062E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4272148020986600E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.5003227713622079E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4361102827410095E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.1377182987058013E-017
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5823853413298419E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.4779329768449443E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2544445971969597E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.6089646658788027E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   4.0986797228762663E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2457575864724167E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   7.2714631342688128E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6218442793336646E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   4.1806706011600360E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6218442793323370E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.8751084407391049E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2457575864777347E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7681385714241876E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   4.0741663051550665E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5351143889481188E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.4873499863245927E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.0543693003613230E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.3465411760830247E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.5522786227888047E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.2635971482986552E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.8400772590783845E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5816422168832520E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1273993430234223E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.2792726607434939E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4166063065518976E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7812761775051504E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.8518934200320974E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.0576521715652773E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7667666386647199E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.1135452397749397E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0741675045258893E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   7.8640914589705729E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.1378079977153828E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4361102827366946E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.8922868355142220E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4272148029809064E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.6397759724485992E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.5003227713625562E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.3199508683310780E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   9.6671797440415288E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   3.8798566235854088E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5816422168830661E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1273993430236261E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1293413928615724E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4166063065519193E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7812761775052447E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   4.8959624550204321E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.0576521715652442E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7667666386647199E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   9.1003356657861080E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0741675045253082E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.0135576480491236E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   3.4899849893052119E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4361102827366916E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   4.3085580757106421E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4272148029808475E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   5.9168589170187604E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.5003227713625438E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.2445499400726664E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.0116318963872518E-015
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5823853413295323E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.3923543984850321E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2544445971955286E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   7.8463650743360227E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   7.3571609349909082E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2457575864721662E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.2056243738334893E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6218442793335063E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.0986912345692212E-016
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6218442793317852E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   7.4025139054556915E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2457575864779299E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7569579647920214E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   3.3672239332184554E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5351143889481267E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.3717448526655594E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   6.3599936192371803E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.6561890242554152E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   7.3532957197799507E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.7783130438353657E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   3.0878066233797788E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1281688636437277E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1273993430216783E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5816422173017156E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4166063065493096E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   2.9311756561924680E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.7997123255731602E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   2.1146778642498769E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7667666386659521E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.0576521715657771E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0741675045206575E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7812761775049683E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.5754433831322522E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.1915129486822844E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   8.4804322079969316E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   4.5287810770038208E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4272148020986349E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.5003227713618217E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4361102827409688E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   4.0903838125140272E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.7453760086463766E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5816422168830726E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1273993430238755E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.2795665907196921E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4166063065516103E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7812761775050452E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.3471461081972341E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.0576521715651613E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7667666386642537E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.5311724841286339E-016
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0741675045254882E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   7.9366360502298083E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.6771090775554662E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4361102827366778E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   3.6813926165618731E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4272148029807831E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   8.7763460751132854E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.5003227713624486E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.5781872214798272E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.1128765754392704E-017
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.4694909254139019E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1200989666845204E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1273993430245845E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5816422173015410E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4166063065506248E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   6.3244480549728285E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   5.2682894658897674E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   4.4019042969751969E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7667666386652707E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.0576521715659256E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0741675045209589E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7812761775055662E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.3847225821808024E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.2218717317526124E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.6180549608159653E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.5003248640912545E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4272148020983239E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.5003227713621499E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4361102827409322E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.2918143445440628E-015
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5823853413296473E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   3.3827086023254028E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2544445971964816E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.8433069514375733E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.3662378783002141E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2457575864721267E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   7.3774078714525776E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6218442793333470E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.4537188948623248E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6218442793323777E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   3.1058828977804683E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2457575864778415E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7786041426825416E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   3.4460847998906049E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5351143889481142E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.2569855112444331E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   9.0238853577366475E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.7723285288491215E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.8933331826688055E-017
10.11.2023 12:15:17:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:17:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:17:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:17:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.91434903 p =  -428.92181759

       valence  contribution :  s =    -0.29165496 p =    -0.20782642
                                d =    -1.85749719
                                ns      0.00117446
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.19197073
                                   band energy per atom :   -2.3558041095

     coulomb  contribution :   0   1423.60431652  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00000478
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.60432131

     ex.-cor. contribution :   0   -130.10282160  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00181964
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.10100196

     eff. pot. contribution     :  -2703.77787434
     total double counting contribution                 :  -1410.27455500

   Total contribution of atom  1 = -3309.46652573
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.87993592 p =  -428.85208036

       valence  contribution :  s =    -0.27749800 p =    -0.19074110
                                d =    -1.79654495
                                ns      0.00129367
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.99550666
                                   band energy per atom :   -2.2634903783

     coulomb  contribution :   0   1422.87491802  1     -0.00010350
                               2      0.00000402  3     -0.00000106
                               4      0.00000514
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.87482262

     ex.-cor. contribution :   0   -130.06567426  1     -0.00007112
                               2     -0.00000544  3     -0.00000069
                               4      0.00188838
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06386312

     eff. pot. contribution     :  -2703.23142187
     total double counting contribution                 :  -1410.42046238

   Total contribution of atom  2 = -3309.41596903
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.87994353 p =  -428.85209615

       valence  contribution :  s =    -0.27749445 p =    -0.19074390
                                d =    -1.79655571
                                ns      0.00129358
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.99554015
                                   band energy per atom :   -2.2635004755

     coulomb  contribution :   0   1422.87472672  1     -0.00010349
                               2      0.00000402  3     -0.00000106
                               4      0.00000515
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.87463133

     ex.-cor. contribution :   0   -130.06566690  1     -0.00007109
                               2     -0.00000544  3     -0.00000068
                               4      0.00188822
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06385589

     eff. pot. contribution     :  -2703.23119147
     total double counting contribution                 :  -1410.42041602

   Total contribution of atom  3 = -3309.41595617
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.87994353 p =  -428.85209615

       valence  contribution :  s =    -0.27749445 p =    -0.19074390
                                d =    -1.79655571
                                ns      0.00129358
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.99554015
                                   band energy per atom :   -2.2635004755

     coulomb  contribution :   0   1422.87472672  1     -0.00010349
                               2      0.00000402  3     -0.00000106
                               4      0.00000515
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.87463133

     ex.-cor. contribution :   0   -130.06566690  1     -0.00007109
                               2     -0.00000544  3     -0.00000068
                               4      0.00188822
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06385589

     eff. pot. contribution     :  -2703.23119147
     total double counting contribution                 :  -1410.42041602

   Total contribution of atom  4 = -3309.41595617
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.87994353 p =  -428.85209615

       valence  contribution :  s =    -0.27749445 p =    -0.19074390
                                d =    -1.79655571
                                ns      0.00129358
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.99554015
                                   band energy per atom :   -2.2635004755

     coulomb  contribution :   0   1422.87472672  1     -0.00010349
                               2      0.00000402  3     -0.00000106
                               4      0.00000515
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.87463133

     ex.-cor. contribution :   0   -130.06566690  1     -0.00007109
                               2     -0.00000544  3     -0.00000068
                               4      0.00188822
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06385589

     eff. pot. contribution     :  -2703.23119147
     total double counting contribution                 :  -1410.42041602

   Total contribution of atom  5 = -3309.41595617
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.87993592 p =  -428.85208036

       valence  contribution :  s =    -0.27749800 p =    -0.19074110
                                d =    -1.79654495
                                ns      0.00129367
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.99550666
                                   band energy per atom :   -2.2634903783

     coulomb  contribution :   0   1422.87491802  1     -0.00010350
                               2      0.00000402  3     -0.00000106
                               4      0.00000514
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.87482262

     ex.-cor. contribution :   0   -130.06567426  1     -0.00007112
                               2     -0.00000544  3     -0.00000069
                               4      0.00188838
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06386312

     eff. pot. contribution     :  -2703.23142187
     total double counting contribution                 :  -1410.42046238

   Total contribution of atom  6 = -3309.41596903
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.87994353 p =  -428.85209615

       valence  contribution :  s =    -0.27749445 p =    -0.19074390
                                d =    -1.79655571
                                ns      0.00129358
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.99554015
                                   band energy per atom :   -2.2635004755

     coulomb  contribution :   0   1422.87472672  1     -0.00010349
                               2      0.00000402  3     -0.00000106
                               4      0.00000515
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.87463133

     ex.-cor. contribution :   0   -130.06566690  1     -0.00007109
                               2     -0.00000544  3     -0.00000068
                               4      0.00188822
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06385589

     eff. pot. contribution     :  -2703.23119147
     total double counting contribution                 :  -1410.42041602

   Total contribution of atom  7 = -3309.41595617
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.87994353 p =  -428.85209615

       valence  contribution :  s =    -0.27749445 p =    -0.19074390
                                d =    -1.79655571
                                ns      0.00129358
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.99554015
                                   band energy per atom :   -2.2635004755

     coulomb  contribution :   0   1422.87472672  1     -0.00010349
                               2      0.00000402  3     -0.00000106
                               4      0.00000515
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.87463133

     ex.-cor. contribution :   0   -130.06566690  1     -0.00007109
                               2     -0.00000544  3     -0.00000068
                               4      0.00188822
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06385589

     eff. pot. contribution     :  -2703.23119147
     total double counting contribution                 :  -1410.42041602

   Total contribution of atom  8 = -3309.41595617
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.87993592 p =  -428.85208036

       valence  contribution :  s =    -0.27749800 p =    -0.19074110
                                d =    -1.79654495
                                ns      0.00129367
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.99550666
                                   band energy per atom :   -2.2634903783

     coulomb  contribution :   0   1422.87491802  1     -0.00010350
                               2      0.00000402  3     -0.00000106
                               4      0.00000514
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.87482262

     ex.-cor. contribution :   0   -130.06567426  1     -0.00007112
                               2     -0.00000544  3     -0.00000069
                               4      0.00188838
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06386312

     eff. pot. contribution     :  -2703.23142187
     total double counting contribution                 :  -1410.42046238

   Total contribution of atom  9 = -3309.41596903
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.87994353 p =  -428.85209615

       valence  contribution :  s =    -0.27749445 p =    -0.19074390
                                d =    -1.79655571
                                ns      0.00129358
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.99554015
                                   band energy per atom :   -2.2635004755

     coulomb  contribution :   0   1422.87472672  1     -0.00010349
                               2      0.00000402  3     -0.00000106
                               4      0.00000515
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.87463133

     ex.-cor. contribution :   0   -130.06566690  1     -0.00007109
                               2     -0.00000544  3     -0.00000068
                               4      0.00188822
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06385589

     eff. pot. contribution     :  -2703.23119147
     total double counting contribution                 :  -1410.42041602

   Total contribution of atom 10 = -3309.41595617
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.87994353 p =  -428.85209615

       valence  contribution :  s =    -0.27749445 p =    -0.19074390
                                d =    -1.79655571
                                ns      0.00129358
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.99554015
                                   band energy per atom :   -2.2635004755

     coulomb  contribution :   0   1422.87472672  1     -0.00010349
                               2      0.00000402  3     -0.00000106
                               4      0.00000515
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.87463133

     ex.-cor. contribution :   0   -130.06566690  1     -0.00007109
                               2     -0.00000544  3     -0.00000068
                               4      0.00188822
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06385589

     eff. pot. contribution     :  -2703.23119147
     total double counting contribution                 :  -1410.42041602

   Total contribution of atom 11 = -3309.41595617
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.87994353 p =  -428.85209615

       valence  contribution :  s =    -0.27749445 p =    -0.19074390
                                d =    -1.79655571
                                ns      0.00129358
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.99554015
                                   band energy per atom :   -2.2635004755

     coulomb  contribution :   0   1422.87472672  1     -0.00010349
                               2      0.00000402  3     -0.00000106
                               4      0.00000515
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.87463133

     ex.-cor. contribution :   0   -130.06566690  1     -0.00007109
                               2     -0.00000544  3     -0.00000068
                               4      0.00188822
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06385589

     eff. pot. contribution     :  -2703.23119147
     total double counting contribution                 :  -1410.42041602

   Total contribution of atom 12 = -3309.41595617
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.87993592 p =  -428.85208036

       valence  contribution :  s =    -0.27749800 p =    -0.19074110
                                d =    -1.79654495
                                ns      0.00129367
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.99550666
                                   band energy per atom :   -2.2634903783

     coulomb  contribution :   0   1422.87491802  1     -0.00010350
                               2      0.00000402  3     -0.00000106
                               4      0.00000514
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.87482262

     ex.-cor. contribution :   0   -130.06567426  1     -0.00007112
                               2     -0.00000544  3     -0.00000069
                               4      0.00188838
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06386312

     eff. pot. contribution     :  -2703.23142187
     total double counting contribution                 :  -1410.42046238

   Total contribution of atom 13 = -3309.41596903
                                   sum of band energies :  -29.5177694266
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45805124
                                eV  :  -585354.95975359
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:15:17:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           12
10.11.2023 12:15:17:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.2617332916273     
 Born           1   1.8532435037018988E-002
 Born           2   2.4586077779483176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4811487211974335     
 Born           1   2.3440847259080147E-002
 Born           2   4.0662413932901266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8331664356307202     
 Born           1   2.2682188599271361E-002
 Born           2   3.8143661280677478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8329467602549907     
 Born           1   2.2682188599284715E-002
 Born           2   3.8143661269166239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6642318418461803     
 Born           1   2.2682188599312956E-002
 Born           2   3.8143661258158348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8331376136737751     
 Born           1   2.3440847259087839E-002
 Born           2   4.0662413915694638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6660843847585189     
 Born           1   2.2682188599278778E-002
 Born           2   3.8143661272499470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6658647093829702     
 Born           1   2.2682188599285419E-002
 Born           2   3.8143661257213574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6660843739278031     
 Born           1   2.3440847259077927E-002
 Born           2   4.0662413921615338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8331664356307393     
 Born           1   2.2682188599298408E-002
 Born           2   3.8143661283448665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6642318418461599     
 Born           1   2.2682188599265025E-002
 Born           2   3.8143661290185219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8329467602554756     
 Born           1   2.2682188599280173E-002
 Born           2   3.8143661282673074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8331376136736512     
 Born           1   2.3440847259070374E-002
 Born           2   4.0662413924981725E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.1405179260928     
 Born           1   1.8532435037018988E-002
 Born           2   2.4586077779483176E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8892674971930896     
 Born           1   2.3440847259080147E-002
 Born           2   4.0662413932901266E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8331664356307202     
 Born           1   2.2682188599271361E-002
 Born           2   3.8143661280677478E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8329467602549907     
 Born           1   2.2682188599284715E-002
 Born           2   3.8143661269166239E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6642318418461803     
 Born           1   2.2682188599312956E-002
 Born           2   3.8143661258158348E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8331376136737751     
 Born           1   2.3440847259087839E-002
 Born           2   4.0662413915694638E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6660843847585189     
 Born           1   2.2682188599278778E-002
 Born           2   3.8143661272499470E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6658647093829702     
 Born           1   2.2682188599285419E-002
 Born           2   3.8143661257213574E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6660843739278031     
 Born           1   2.3440847259077927E-002
 Born           2   4.0662413921615338E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8331664356307393     
 Born           1   2.2682188599298408E-002
 Born           2   3.8143661283448665E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6642318418461599     
 Born           1   2.2682188599265025E-002
 Born           2   3.8143661290185219E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8329467602554756     
 Born           1   2.2682188599280173E-002
 Born           2   3.8143661282673074E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8331376136736512     
 Born           1   2.3440847259070374E-002
 Born           2   4.0662413924981725E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.283539787940811     
 Born           1   1.8367981440174094E-002
 Born           2   2.4327560421339139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4070833316458522     
 Born           1   2.3232314408164464E-002
 Born           2   4.0238913416481534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8264214154782796     
 Born           1   2.2481025495344590E-002
 Born           2   3.7746722894975584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8262021776388764     
 Born           1   2.2481025495329078E-002
 Born           2   3.7746722862774955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6507466560340314     
 Born           1   2.2481025495360268E-002
 Born           2   3.7746722856967237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8263926828137684     
 Born           1   2.3232314408172923E-002
 Born           2   4.0238913418977889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6525948712181870     
 Born           1   2.2481025495334553E-002
 Born           2   3.7746722896370864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6523756333758390     
 Born           1   2.2481025495347258E-002
 Born           2   3.7746722855360368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6525948604272154     
 Born           1   2.3232314408163861E-002
 Born           2   4.0238913422363602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8264214154782938     
 Born           1   2.2481025495327742E-002
 Born           2   3.7746722876547657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6507466560340172     
 Born           1   2.2481025495346321E-002
 Born           2   3.7746722892174751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8262021776393551     
 Born           1   2.2481025495346901E-002
 Born           2   3.7746722881395111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8263926828136463     
 Born           1   2.3232314408173912E-002
 Born           2   4.0238913434693887E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.0971932260411     
 Born           1   1.8367981440174094E-002
 Born           2   2.4327560421339139E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8114667257225596     
 Born           1   2.3232314408164464E-002
 Born           2   4.0238913416481534E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8264214154782796     
 Born           1   2.2481025495344590E-002
 Born           2   3.7746722894975584E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8262021776388764     
 Born           1   2.2481025495329078E-002
 Born           2   3.7746722862774955E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6507466560340314     
 Born           1   2.2481025495360268E-002
 Born           2   3.7746722856967237E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8263926828137684     
 Born           1   2.3232314408172923E-002
 Born           2   4.0238913418977889E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6525948712181870     
 Born           1   2.2481025495334553E-002
 Born           2   3.7746722896370864E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6523756333758390     
 Born           1   2.2481025495347258E-002
 Born           2   3.7746722855360368E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6525948604272154     
 Born           1   2.3232314408163861E-002
 Born           2   4.0238913422363602E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8264214154782938     
 Born           1   2.2481025495327742E-002
 Born           2   3.7746722876547657E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6507466560340172     
 Born           1   2.2481025495346321E-002
 Born           2   3.7746722892174751E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8262021776393551     
 Born           1   2.2481025495346901E-002
 Born           2   3.7746722881395111E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8263926828136463     
 Born           1   2.3232314408173912E-002
 Born           2   4.0238913434693887E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.911702737707500     
 Born           1   1.8025923196633417E-002
 Born           2   2.3801928316061755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2540964994433130     
 Born           1   2.2797116043535140E-002
 Born           2   3.9368657728506899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8129229498627106     
 Born           1   2.2061376160477042E-002
 Born           2   3.6931919089136452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8127045892015854     
 Born           1   2.2061376160489414E-002
 Born           2   3.6931919081775546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6237594396915380     
 Born           1   2.2061376160501803E-002
 Born           2   3.6931919086285982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8128943920086265     
 Born           1   2.2797116043530300E-002
 Born           2   3.9368657722825347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6255989918394995     
 Born           1   2.2061376160501727E-002
 Born           2   3.6931919064963588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6253806311685999     
 Born           1   2.2061376160480310E-002
 Born           2   3.6931919088321233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6255989811297225     
 Born           1   2.2797116043529766E-002
 Born           2   3.9368657727899881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8129229498627195     
 Born           1   2.2061376160459299E-002
 Born           2   3.6931919086417062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6237594396915229     
 Born           1   2.2061376160487669E-002
 Born           2   3.6931919082730111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8127045892020588     
 Born           1   2.2061376160480237E-002
 Born           2   3.6931919085380870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8128943920085043     
 Born           1   2.2797116043547810E-002
 Born           2   3.9368657719793613E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.4982539150860     
 Born           1   1.8025923196633417E-002
 Born           2   2.3801928316061755E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6508861374832664     
 Born           1   2.2797116043535140E-002
 Born           2   3.9368657728506899E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8129229498627106     
 Born           1   2.2061376160477042E-002
 Born           2   3.6931919089136452E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8127045892015854     
 Born           1   2.2061376160489414E-002
 Born           2   3.6931919081775546E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6237594396915380     
 Born           1   2.2061376160501803E-002
 Born           2   3.6931919086285982E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8128943920086265     
 Born           1   2.2797116043530300E-002
 Born           2   3.9368657722825347E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6255989918394995     
 Born           1   2.2061376160501727E-002
 Born           2   3.6931919064963588E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6253806311685999     
 Born           1   2.2061376160480310E-002
 Born           2   3.6931919088321233E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6255989811297225     
 Born           1   2.2797116043529766E-002
 Born           2   3.9368657727899881E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8129229498627195     
 Born           1   2.2061376160459299E-002
 Born           2   3.6931919086417062E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6237594396915229     
 Born           1   2.2061376160487669E-002
 Born           2   3.6931919082730111E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8127045892020588     
 Born           1   2.2061376160480237E-002
 Born           2   3.6931919085380870E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8128943920085043     
 Born           1   2.2797116043547810E-002
 Born           2   3.9368657719793613E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.710524317934816     
 Born           1   1.7902668014578148E-002
 Born           2   2.3617691266899758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2019256644737979     
 Born           1   2.2640621252265618E-002
 Born           2   3.9064574912688938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8062198377813048     
 Born           1   2.1910391504336990E-002
 Born           2   3.6647071284346003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8060018293987752     
 Born           1   2.1910391504311913E-002
 Born           2   3.6647071274151338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6103579160503374     
 Born           1   2.1910391504317943E-002
 Born           2   3.6647071274509437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061914342559966     
 Born           1   2.2640621252265562E-002
 Born           2   3.9064574908111620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6121932742127383     
 Born           1   2.1910391504306004E-002
 Born           2   3.6647071286080341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6119752658177875     
 Born           1   2.1910391504323341E-002
 Born           2   3.6647071268267123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6121932635526397     
 Born           1   2.2640621252261454E-002
 Born           2   3.9064574922923821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8062198377813141     
 Born           1   2.1910391504341618E-002
 Born           2   3.6647071264963803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6103579160503214     
 Born           1   2.1910391504327817E-002
 Born           2   3.6647071280893063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8060018293992526     
 Born           1   2.1910391504327626E-002
 Born           2   3.6647071279858165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8061914342558754     
 Born           1   2.2640621252278448E-002
 Born           2   3.9064574899850074E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.6693179659555     
 Born           1   1.7902668014578148E-002
 Born           2   2.3617691266899758E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5958583400495954     
 Born           1   2.2640621252265618E-002
 Born           2   3.9064574912688938E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8062198377813048     
 Born           1   2.1910391504336990E-002
 Born           2   3.6647071284346003E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8060018293987752     
 Born           1   2.1910391504311913E-002
 Born           2   3.6647071274151338E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6103579160503374     
 Born           1   2.1910391504317943E-002
 Born           2   3.6647071274509437E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8061914342559966     
 Born           1   2.2640621252265562E-002
 Born           2   3.9064574908111620E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6121932742127383     
 Born           1   2.1910391504306004E-002
 Born           2   3.6647071286080341E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6119752658177875     
 Born           1   2.1910391504323341E-002
 Born           2   3.6647071268267123E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6121932635526397     
 Born           1   2.2640621252261454E-002
 Born           2   3.9064574922923821E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8062198377813141     
 Born           1   2.1910391504341618E-002
 Born           2   3.6647071264963803E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6103579160503214     
 Born           1   2.1910391504327817E-002
 Born           2   3.6647071280893063E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8060018293992526     
 Born           1   2.1910391504327626E-002
 Born           2   3.6647071279858165E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8061914342558754     
 Born           1   2.2640621252278448E-002
 Born           2   3.9064574899850074E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.8062198377811423     
 Born           1   1.7920612854367059E-002
 Born           2   2.3664417631130513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2167503738132597     
 Born           1   2.2665943012385659E-002
 Born           2   3.9150484779393477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7979116112146540     
 Born           1   2.1934374586099103E-002
 Born           2   3.6726553948334130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7976937874788379     
 Born           1   2.1934374586090100E-002
 Born           2   3.6726553923809267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5937469092877823     
 Born           1   2.1934374586103509E-002
 Born           2   3.6726553931540428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7978835981246140     
 Born           1   2.2665943012378349E-002
 Born           2   3.9150484787223077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5955773960767115     
 Born           1   2.1934374586086620E-002
 Born           2   3.6726553944617627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5953595723285057     
 Born           1   2.1934374586098818E-002
 Born           2   3.6726553930848551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5955773855017190     
 Born           1   2.2665943012366230E-002
 Born           2   3.9150484791318522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7979116112146660     
 Born           1   2.1934374586084372E-002
 Born           2   3.6726553932123383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5937469092877699     
 Born           1   2.1934374586104043E-002
 Born           2   3.6726553949295933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7976937874793140     
 Born           1   2.1934374586092133E-002
 Born           2   3.6726553945085671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7978835981244923     
 Born           1   2.2665943012372763E-002
 Born           2   3.9150484788606228E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.8965800947656     
 Born           1   1.7920612854367059E-002
 Born           2   2.3664417631130513E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6100852671731944     
 Born           1   2.2665943012385659E-002
 Born           2   3.9150484779393477E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7979116112146540     
 Born           1   2.1934374586099103E-002
 Born           2   3.6726553948334130E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7976937874788379     
 Born           1   2.1934374586090100E-002
 Born           2   3.6726553923809267E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5937469092877823     
 Born           1   2.1934374586103509E-002
 Born           2   3.6726553931540428E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7978835981246140     
 Born           1   2.2665943012378349E-002
 Born           2   3.9150484787223077E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5955773960767115     
 Born           1   2.1934374586086620E-002
 Born           2   3.6726553944617627E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5953595723285057     
 Born           1   2.1934374586098818E-002
 Born           2   3.6726553930848551E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5955773855017190     
 Born           1   2.2665943012366230E-002
 Born           2   3.9150484791318522E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7979116112146660     
 Born           1   2.1934374586084372E-002
 Born           2   3.6726553932123383E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5937469092877699     
 Born           1   2.1934374586104043E-002
 Born           2   3.6726553949295933E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7976937874793140     
 Born           1   2.1934374586092133E-002
 Born           2   3.6726553945085671E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7978835981244923     
 Born           1   2.2665943012372763E-002
 Born           2   3.9150484788606228E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.8002248178067819     
 Born           1   1.7953916552045261E-002
 Born           2   2.3750010414855750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2438495681647179     
 Born           1   2.2712799892308479E-002
 Born           2   3.9307627226189811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7831406299799046     
 Born           1   2.1978777093914843E-002
 Born           2   3.6871963285955769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7829231369183618     
 Born           1   2.1978777093938594E-002
 Born           2   3.6871963296805163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5642146334518001     
 Born           1   2.1978777093929140E-002
 Born           2   3.6871963277113552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7831133094715139     
 Born           1   2.2712799892296940E-002
 Born           2   3.9307627231641126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5660364567128928     
 Born           1   2.1978777093930011E-002
 Born           2   3.6871963269600091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5658189636390176     
 Born           1   2.1978777093934643E-002
 Born           2   3.6871963282702675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5660364462888454     
 Born           1   2.2712799892303823E-002
 Born           2   3.9307627228710581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7831406299799148     
 Born           1   2.1978777093938952E-002
 Born           2   3.6871963282615688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5642146334517877     
 Born           1   2.1978777093912164E-002
 Born           2   3.6871963281149711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7829231369188325     
 Born           1   2.1978777093922455E-002
 Born           2   3.6871963278561070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7831133094713918     
 Born           1   2.2712799892315640E-002
 Born           2   3.9307627186368387E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.9821544227154     
 Born           1   1.7953916552045261E-002
 Born           2   2.3750010414855750E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6361107310035310     
 Born           1   2.2712799892308479E-002
 Born           2   3.9307627226189811E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7831406299799046     
 Born           1   2.1978777093914843E-002
 Born           2   3.6871963285955769E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7829231369183618     
 Born           1   2.1978777093938594E-002
 Born           2   3.6871963296805163E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5642146334518001     
 Born           1   2.1978777093929140E-002
 Born           2   3.6871963277113552E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7831133094715139     
 Born           1   2.2712799892296940E-002
 Born           2   3.9307627231641126E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5660364567128928     
 Born           1   2.1978777093930011E-002
 Born           2   3.6871963269600091E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5658189636390176     
 Born           1   2.1978777093934643E-002
 Born           2   3.6871963282702675E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5660364462888454     
 Born           1   2.2712799892303823E-002
 Born           2   3.9307627228710581E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7831406299799148     
 Born           1   2.1978777093938952E-002
 Born           2   3.6871963282615688E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5642146334517877     
 Born           1   2.1978777093912164E-002
 Born           2   3.6871963281149711E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7829231369188325     
 Born           1   2.1978777093922455E-002
 Born           2   3.6871963278561070E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7831133094713918     
 Born           1   2.2712799892315640E-002
 Born           2   3.9307627186368387E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.6017694943468115     
 Born           1   1.8004340292787982E-002
 Born           2   2.3877130470756427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2839717271518847     
 Born           1   2.2783441672206386E-002
 Born           2   3.9540507214565559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7621996116823255     
 Born           1   2.2045768832061195E-002
 Born           2   3.7087507041609233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7619825926225441     
 Born           1   2.2045768832028835E-002
 Born           2   3.7087507059090583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5223463376902746     
 Born           1   2.2045768832045481E-002
 Born           2   3.7087507046127354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7621732696613366     
 Born           1   2.2783441672218543E-002
 Born           2   3.9540507211333309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5241558723947328     
 Born           1   2.2045768832015901E-002
 Born           2   3.7087507055576609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5239388533226919     
 Born           1   2.2045768832032273E-002
 Born           2   3.7087507051276806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5241558621838500     
 Born           1   2.2783441672220697E-002
 Born           2   3.9540507203164076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7621996116823335     
 Born           1   2.2045768832053957E-002
 Born           2   3.7087507034197904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5223463376902586     
 Born           1   2.2045768832025275E-002
 Born           2   3.7087507055833335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7619825926230033     
 Born           1   2.2045768832044829E-002
 Born           2   3.7087507044537168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7621732696612167     
 Born           1   2.2783441672237417E-002
 Born           2   3.9540507212212000E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.0494604557628     
 Born           1   1.8004340292787982E-002
 Born           2   2.3877130470756427E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6746846602067738     
 Born           1   2.2783441672206386E-002
 Born           2   3.9540507214565559E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7621996116823255     
 Born           1   2.2045768832061195E-002
 Born           2   3.7087507041609233E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7619825926225441     
 Born           1   2.2045768832028835E-002
 Born           2   3.7087507059090583E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5223463376902746     
 Born           1   2.2045768832045481E-002
 Born           2   3.7087507046127354E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7621732696613366     
 Born           1   2.2783441672218543E-002
 Born           2   3.9540507211333309E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5241558723947328     
 Born           1   2.2045768832015901E-002
 Born           2   3.7087507055576609E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5239388533226919     
 Born           1   2.2045768832032273E-002
 Born           2   3.7087507051276806E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5241558621838500     
 Born           1   2.2783441672220697E-002
 Born           2   3.9540507203164076E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7621996116823335     
 Born           1   2.2045768832053957E-002
 Born           2   3.7087507034197904E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5223463376902586     
 Born           1   2.2045768832025275E-002
 Born           2   3.7087507055833335E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7619825926230033     
 Born           1   2.2045768832044829E-002
 Born           2   3.7087507044537168E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7621732696612167     
 Born           1   2.2783441672237417E-002
 Born           2   3.9540507212212000E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.3120363679159510     
 Born           1   1.8074433449178612E-002
 Born           2   2.4049647549039119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3382073926129525     
 Born           1   2.2881126647817652E-002
 Born           2   3.9855681137637684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7355027810653669     
 Born           1   2.2138491879216387E-002
 Born           2   3.7379308188221846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7352863750064018     
 Born           1   2.2138491879250592E-002
 Born           2   3.7379308180379825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4689702073981517     
 Born           1   2.2138491879227232E-002
 Born           2   3.7379308201694515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7354776807799168     
 Born           1   2.2881126647796485E-002
 Born           2   3.9855681147639117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4707640656280949     
 Born           1   2.2138491879224998E-002
 Born           2   3.7379308198890666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4705476595569769     
 Born           1   2.2138491879229897E-002
 Born           2   3.7379308174562565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4707640556875825     
 Born           1   2.2881126647813683E-002
 Born           2   3.9855681136194807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7355027810653798     
 Born           1   2.2138491879255519E-002
 Born           2   3.7379308183880612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4689702073981357     
 Born           1   2.2138491879211759E-002
 Born           2   3.7379308196172036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7352863750068601     
 Born           1   2.2138491879215405E-002
 Born           2   3.7379308199070671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7354776807797943     
 Born           1   2.2881126647793369E-002
 Born           2   3.9855681141239559E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.2734678915615     
 Born           1   1.8074433449178612E-002
 Born           2   2.4049647549039119E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7268970120695890     
 Born           1   2.2881126647817652E-002
 Born           2   3.9855681137637684E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7355027810653669     
 Born           1   2.2138491879216387E-002
 Born           2   3.7379308188221846E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7352863750064018     
 Born           1   2.2138491879250592E-002
 Born           2   3.7379308180379825E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4689702073981517     
 Born           1   2.2138491879227232E-002
 Born           2   3.7379308201694515E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7354776807799168     
 Born           1   2.2881126647796485E-002
 Born           2   3.9855681147639117E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4707640656280949     
 Born           1   2.2138491879224998E-002
 Born           2   3.7379308198890666E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4705476595569769     
 Born           1   2.2138491879229897E-002
 Born           2   3.7379308174562565E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4707640556875825     
 Born           1   2.2881126647813683E-002
 Born           2   3.9855681136194807E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7355027810653798     
 Born           1   2.2138491879255519E-002
 Born           2   3.7379308183880612E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4689702073981357     
 Born           1   2.2138491879211759E-002
 Born           2   3.7379308196172036E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7352863750068601     
 Born           1   2.2138491879215405E-002
 Born           2   3.7379308199070671E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7354776807797943     
 Born           1   2.2881126647793369E-002
 Born           2   3.9855681141239559E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.798139162369568     
 Born           1   1.8167553505257849E-002
 Born           2   2.4272707823710476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4080076681536475     
 Born           1   2.3010151226045394E-002
 Born           2   4.0261882924887200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7035688360333370     
 Born           1   2.2261088307788963E-002
 Born           2   3.7755521358708247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7033531758395308     
 Born           1   2.2261088307771855E-002
 Born           2   3.7755521353469009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4051233065564182     
 Born           1   2.2261088307792880E-002
 Born           2   3.7755521336440889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7035452128050319     
 Born           1   2.3010151226055601E-002
 Born           2   4.0261882922590338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4068983981665468     
 Born           1   2.2261088307793404E-002
 Born           2   3.7755521338830152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4066827379606917     
 Born           1   2.2261088307793001E-002
 Born           2   3.7755521335703733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4068983885473880     
 Born           1   2.3010151226051129E-002
 Born           2   4.0261882927381855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7035688360333499     
 Born           1   2.2261088307772525E-002
 Born           2   3.7755521340915202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4051233065563986     
 Born           1   2.2261088307775387E-002
 Born           2   3.7755521347995936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7033531758399798     
 Born           1   2.2261088307803132E-002
 Born           2   3.7755521355498615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7035452128049138     
 Born           1   2.3010151226045085E-002
 Born           2   4.0261882950362990E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.8747693365774     
 Born           1   1.8167553505257849E-002
 Born           2   2.4272707823710476E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7941923398036232     
 Born           1   2.3010151226045394E-002
 Born           2   4.0261882924887200E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7035688360333370     
 Born           1   2.2261088307788963E-002
 Born           2   3.7755521358708247E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7033531758395308     
 Born           1   2.2261088307771855E-002
 Born           2   3.7755521353469009E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4051233065564182     
 Born           1   2.2261088307792880E-002
 Born           2   3.7755521336440889E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7035452128050319     
 Born           1   2.3010151226055601E-002
 Born           2   4.0261882922590338E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4068983981665468     
 Born           1   2.2261088307793404E-002
 Born           2   3.7755521338830152E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4066827379606917     
 Born           1   2.2261088307793001E-002
 Born           2   3.7755521335703733E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4068983885473880     
 Born           1   2.3010151226051129E-002
 Born           2   4.0261882927381855E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7035688360333499     
 Born           1   2.2261088307772525E-002
 Born           2   3.7755521340915202E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4051233065563986     
 Born           1   2.2261088307775387E-002
 Born           2   3.7755521347995936E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7033531758399798     
 Born           1   2.2261088307803132E-002
 Born           2   3.7755521355498615E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7035452128049138     
 Born           1   2.3010151226045085E-002
 Born           2   4.0261882950362990E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.004744166821887     
 Born           1   1.8287881471204352E-002
 Born           2   2.4552799739403795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4951925527032586     
 Born           1   2.3175874494006394E-002
 Born           2   4.0770148771248594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6670012296826382     
 Born           1   2.2418722952430910E-002
 Born           2   3.8226447379655352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6667864401779680     
 Born           1   2.2418722952384968E-002
 Born           2   3.8226447384936941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3320121538661382     
 Born           1   2.2418722952405174E-002
 Born           2   3.8226447370247729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6669792868793443     
 Born           1   2.3175874493990951E-002
 Born           2   4.0770148787781321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3337657362158577     
 Born           1   2.2418722952418320E-002
 Born           2   3.8226447373507871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3335509466992477     
 Born           1   2.2418722952391553E-002
 Born           2   3.8226447372930181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3337657269619623     
 Born           1   2.3175874493996836E-002
 Born           2   4.0770148780953606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6670012296826497     
 Born           1   2.2418722952401583E-002
 Born           2   3.8226447361631378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3320121538661249     
 Born           1   2.2418722952417130E-002
 Born           2   3.8226447379703436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6667864401784072     
 Born           1   2.2418722952418511E-002
 Born           2   3.8226447383526150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6669792868792301     
 Born           1   2.3175874494022222E-002
 Born           2   4.0770148780994731E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.1130825615642     
 Born           1   1.8287881471204352E-002
 Born           2   2.4552799739403795E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8783723705288686     
 Born           1   2.3175874494006394E-002
 Born           2   4.0770148771248594E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6670012296826382     
 Born           1   2.2418722952430910E-002
 Born           2   3.8226447379655352E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6667864401779680     
 Born           1   2.2418722952384968E-002
 Born           2   3.8226447384936941E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3320121538661382     
 Born           1   2.2418722952405174E-002
 Born           2   3.8226447370247729E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6669792868793443     
 Born           1   2.3175874493990951E-002
 Born           2   4.0770148787781321E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3337657362158577     
 Born           1   2.2418722952418320E-002
 Born           2   3.8226447373507871E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3335509466992477     
 Born           1   2.2418722952391553E-002
 Born           2   3.8226447372930181E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3337657269619623     
 Born           1   2.3175874493996836E-002
 Born           2   4.0770148780953606E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6670012296826497     
 Born           1   2.2418722952401583E-002
 Born           2   3.8226447361631378E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3320121538661249     
 Born           1   2.2418722952417130E-002
 Born           2   3.8226447379703436E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6667864401784072     
 Born           1   2.2418722952418511E-002
 Born           2   3.8226447383526150E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6669792868792301     
 Born           1   2.3175874494022222E-002
 Born           2   4.0770148780994731E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.905564093487618     
 Born           1   1.8440431333114411E-002
 Born           2   2.4897821218099777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6019382028231091     
 Born           1   2.3384736980008702E-002
 Born           2   4.1393948959501814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6264625093333405     
 Born           1   2.2617600350863264E-002
 Born           2   3.8804654480764421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6262487056146773     
 Born           1   2.2617600350871171E-002
 Born           2   3.8804654476077476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2509614170465477     
 Born           1   2.2617600350879351E-002
 Born           2   3.8804654473165607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6264424157028281     
 Born           1   2.3384736980012550E-002
 Born           2   4.1393948961841773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2526911300766184     
 Born           1   2.2617600350872985E-002
 Born           2   3.8804654460903965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2524773263461277     
 Born           1   2.2617600350870751E-002
 Born           2   3.8804654462283049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2526911212242231     
 Born           1   2.3384736980011551E-002
 Born           2   4.1393948957161435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6264625093333542     
 Born           1   2.2617600350866223E-002
 Born           2   3.8804654474969333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2509614170465388     
 Born           1   2.2617600350862254E-002
 Born           2   3.8804654480240324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6262487056151045     
 Born           1   2.2617600350864155E-002
 Born           2   3.8804654492363812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6264424157027118     
 Born           1   2.3384736980022681E-002
 Born           2   4.1393948948391723E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.2794842720639     
 Born           1   1.8440431333114411E-002
 Born           2   2.4897821218099777E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9815746548483357     
 Born           1   2.3384736980008702E-002
 Born           2   4.1393948959501814E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6264625093333405     
 Born           1   2.2617600350863264E-002
 Born           2   3.8804654480764421E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6262487056146773     
 Born           1   2.2617600350871171E-002
 Born           2   3.8804654476077476E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2509614170465477     
 Born           1   2.2617600350879351E-002
 Born           2   3.8804654473165607E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6264424157028281     
 Born           1   2.3384736980012550E-002
 Born           2   4.1393948961841773E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2526911300766184     
 Born           1   2.2617600350872985E-002
 Born           2   3.8804654460903965E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2524773263461277     
 Born           1   2.2617600350870751E-002
 Born           2   3.8804654462283049E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2526911212242231     
 Born           1   2.3384736980011551E-002
 Born           2   4.1393948957161435E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6264625093333542     
 Born           1   2.2617600350866223E-002
 Born           2   3.8804654474969333E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2509614170465388     
 Born           1   2.2617600350862254E-002
 Born           2   3.8804654480240324E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6262487056151045     
 Born           1   2.2617600350864155E-002
 Born           2   3.8804654492363812E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6264424157027118     
 Born           1   2.3384736980022681E-002
 Born           2   4.1393948948391723E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.498675224200046     
 Born           1   1.8631042128627220E-002
 Born           2   2.5317132092212224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7307146503467807     
 Born           1   2.3644259881008631E-002
 Born           2   4.2149301052060281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5885576964105912     
 Born           1   2.2864962598466407E-002
 Born           2   3.9505081092485038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5824276831876909     
 Born           1   2.2864962598467476E-002
 Born           2   3.9505081071779737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1818245420853835     
 Born           1   2.2864962598471501E-002
 Born           2   3.9505081073666710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5932668616349916     
 Born           1   2.3644259881002733E-002
 Born           2   4.2149301056660889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1650499765374134     
 Born           1   2.2864962598434648E-002
 Born           2   3.9505081106721466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1818245420821940     
 Born           1   2.2864962598464288E-002
 Born           2   3.9505081065463426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1650499681148290     
 Born           1   2.3644259880999045E-002
 Born           2   4.2149301054497526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5885576964108057     
 Born           1   2.2864962598468114E-002
 Born           2   3.9505081090197778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1818245420853861     
 Born           1   2.2864962598442441E-002
 Born           2   3.9505081096081621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5824276831881039     
 Born           1   2.2864962598461575E-002
 Born           2   3.9505081093556405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5932668616347683     
 Born           1   2.3644259881002255E-002
 Born           2   4.2149301041221389E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.6871925757780     
 Born           1   1.8631042128627220E-002
 Born           2   2.5317132092212224E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1061974681004703     
 Born           1   2.3644259881008631E-002
 Born           2   4.2149301052060281E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5885576964105912     
 Born           1   2.2864962598466407E-002
 Born           2   3.9505081092485038E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5824276831876909     
 Born           1   2.2864962598467476E-002
 Born           2   3.9505081071779737E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1818245420853835     
 Born           1   2.2864962598471501E-002
 Born           2   3.9505081073666710E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5932668616349916     
 Born           1   2.3644259881002733E-002
 Born           2   4.2149301056660889E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1650499765374134     
 Born           1   2.2864962598434648E-002
 Born           2   3.9505081106721466E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1818245420821940     
 Born           1   2.2864962598464288E-002
 Born           2   3.9505081065463426E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1650499681148290     
 Born           1   2.3644259880999045E-002
 Born           2   4.2149301054497526E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5885576964108057     
 Born           1   2.2864962598468114E-002
 Born           2   3.9505081090197778E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1818245420853861     
 Born           1   2.2864962598442441E-002
 Born           2   3.9505081096081621E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5824276831881039     
 Born           1   2.2864962598461575E-002
 Born           2   3.9505081093556405E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5932668616347683     
 Born           1   2.3644259881002255E-002
 Born           2   4.2149301041221389E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.809839486163220     
 Born           1   1.8866330947319571E-002
 Born           2   2.5821559693901511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8841194836747883     
 Born           1   2.3962998423675972E-002
 Born           2   4.3054812543456887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6003672951619601     
 Born           1   2.3169042716467404E-002
 Born           2   4.0345072465417768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5359901876724340     
 Born           1   2.3169042716451357E-002
 Born           2   4.0345072487343453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2055225492737982     
 Born           1   2.3169042716448707E-002
 Born           2   4.0345072486358063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6051552720336995     
 Born           1   2.3962998423686845E-002
 Born           2   4.3054812537919284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0721758789529865     
 Born           1   2.3169042716434673E-002
 Born           2   4.0345072473114045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2055225492705759     
 Born           1   2.3169042716455500E-002
 Born           2   4.0345072475771106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0721758709807254     
 Born           1   2.3962998423676538E-002
 Born           2   4.3054812546620684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6003672951621759     
 Born           1   2.3169042716449831E-002
 Born           2   4.0345072501351020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2055225492737982     
 Born           1   2.3169042716445563E-002
 Born           2   4.0345072472392631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5359901876728337     
 Born           1   2.3169042716459729E-002
 Born           2   4.0345072481662146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6051552720334756     
 Born           1   2.3962998423680815E-002
 Born           2   4.3054812534368095E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.6604711297125     
 Born           1   1.8866330947319571E-002
 Born           2   2.5821559693901511E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2547145656427805     
 Born           1   2.3962998423675972E-002
 Born           2   4.3054812543456887E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6003672951619601     
 Born           1   2.3169042716467404E-002
 Born           2   4.0345072465417768E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5359901876724340     
 Born           1   2.3169042716451357E-002
 Born           2   4.0345072487343453E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2055225492737982     
 Born           1   2.3169042716448707E-002
 Born           2   4.0345072486358063E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6051552720336995     
 Born           1   2.3962998423686845E-002
 Born           2   4.3054812537919284E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0721758789529865     
 Born           1   2.3169042716434673E-002
 Born           2   4.0345072473114045E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2055225492705759     
 Born           1   2.3169042716455500E-002
 Born           2   4.0345072475771106E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0721758709807254     
 Born           1   2.3962998423676538E-002
 Born           2   4.3054812546620684E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6003672951621759     
 Born           1   2.3169042716449831E-002
 Born           2   4.0345072501351020E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2055225492737982     
 Born           1   2.3169042716445563E-002
 Born           2   4.0345072472392631E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5359901876728337     
 Born           1   2.3169042716459729E-002
 Born           2   4.0345072481662146E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6051552720334756     
 Born           1   2.3962998423680815E-002
 Born           2   4.3054812534368095E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.899083840936008     
 Born           1   1.9153568205937482E-002
 Born           2   2.6423297690091383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0645079783627089     
 Born           1   2.4350402332165177E-002
 Born           2   4.4131557144448708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6165629409503497     
 Born           1   2.3538928203843776E-002
 Born           2   4.1344261167582978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4875175913294694     
 Born           1   2.3538928203799808E-002
 Born           2   4.1344261217173003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2380084067296613     
 Born           1   2.3538928203829707E-002
 Born           2   4.1344261194571718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6214454861551175     
 Born           1   2.4350402332166961E-002
 Born           2   4.4131557144072632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9752315524114445     
 Born           1   2.3538928203821516E-002
 Born           2   4.1344261184003539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2380084067264123     
 Born           1   2.3538928203822668E-002
 Born           2   4.1344261208044719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9752315449026741     
 Born           1   2.4350402332168907E-002
 Born           2   4.4131557149151638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6165629409505664     
 Born           1   2.3538928203822179E-002
 Born           2   4.1344261190349313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2380084067296666     
 Born           1   2.3538928203825589E-002
 Born           2   4.1344261181857042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4875175913298562     
 Born           1   2.3538928203846104E-002
 Born           2   4.1344261176827076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6214454861548950     
 Born           1   2.4350402332155335E-002
 Born           2   4.4131557164609217E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.52074858321464     
 Born           1   1.9153568205937482E-002
 Born           2   2.6423297690091383E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4292778831492186     
 Born           1   2.4350402332165177E-002
 Born           2   4.4131557144448708E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6165629409503497     
 Born           1   2.3538928203843776E-002
 Born           2   4.1344261167582978E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4875175913294694     
 Born           1   2.3538928203799808E-002
 Born           2   4.1344261217173003E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2380084067296613     
 Born           1   2.3538928203829707E-002
 Born           2   4.1344261194571718E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6214454861551175     
 Born           1   2.4350402332166961E-002
 Born           2   4.4131557144072632E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9752315524114445     
 Born           1   2.3538928203821516E-002
 Born           2   4.1344261184003539E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2380084067264123     
 Born           1   2.3538928203822668E-002
 Born           2   4.1344261208044719E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9752315449026741     
 Born           1   2.4350402332168907E-002
 Born           2   4.4131557149151638E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6165629409505664     
 Born           1   2.3538928203822179E-002
 Born           2   4.1344261190349313E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2380084067296666     
 Born           1   2.3538928203825589E-002
 Born           2   4.1344261181857042E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4875175913298562     
 Born           1   2.3538928203846104E-002
 Born           2   4.1344261176827076E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6214454861548950     
 Born           1   2.4350402332155335E-002
 Born           2   4.4131557164609217E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.868276343633767     
 Born           1   1.9500408863993960E-002
 Born           2   2.7135594403812670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2732488300997069     
 Born           1   2.4816502544837849E-002
 Born           2   4.5402616255323034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6379595896188777     
 Born           1   2.3984256880069440E-002
 Born           2   4.2524134368614029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4374138181985083     
 Born           1   2.3984256880083051E-002
 Born           2   4.2524134368133083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2809141914415010     
 Born           1   2.3984256880098920E-002
 Born           2   4.2524134351824636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6429546252731542     
 Born           1   2.4816502544844504E-002
 Born           2   4.5402616263338039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8750248071598401     
 Born           1   2.3984256880064392E-002
 Born           2   4.2524134359870785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2809141914382041     
 Born           1   2.3984256880070411E-002
 Born           2   4.2524134367090826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8750248001212197     
 Born           1   2.4816502544832898E-002
 Born           2   4.5402616263734721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6379595896190962     
 Born           1   2.3984256880091034E-002
 Born           2   4.2524134378929691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2809141914414983     
 Born           1   2.3984256880054792E-002
 Born           2   4.2524134362656717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4374138181988858     
 Born           1   2.3984256880056752E-002
 Born           2   4.2524134376671115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6429546252729286     
 Born           1   2.4816502544832753E-002
 Born           2   4.5402616255384034E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.56832193731384     
 Born           1   1.9500408863993960E-002
 Born           2   2.7135594403812670E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6309352485055761     
 Born           1   2.4816502544837849E-002
 Born           2   4.5402616255323034E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6379595896188777     
 Born           1   2.3984256880069440E-002
 Born           2   4.2524134368614029E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4374138181985083     
 Born           1   2.3984256880083051E-002
 Born           2   4.2524134368133083E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2809141914415010     
 Born           1   2.3984256880098920E-002
 Born           2   4.2524134351824636E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6429546252731542     
 Born           1   2.4816502544844504E-002
 Born           2   4.5402616263338039E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8750248071598401     
 Born           1   2.3984256880064392E-002
 Born           2   4.2524134359870785E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2809141914382041     
 Born           1   2.3984256880070411E-002
 Born           2   4.2524134367090826E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8750248001212197     
 Born           1   2.4816502544832898E-002
 Born           2   4.5402616263734721E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6379595896190962     
 Born           1   2.3984256880091034E-002
 Born           2   4.2524134378929691E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2809141914414983     
 Born           1   2.3984256880054792E-002
 Born           2   4.2524134362656717E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4374138181988858     
 Born           1   2.3984256880056752E-002
 Born           2   4.2524134376671115E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6429546252729286     
 Born           1   2.4816502544832753E-002
 Born           2   4.5402616255384034E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.864113695350078     
 Born           1   1.9914369923061025E-002
 Born           2   2.7972055421823010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5093446696332862     
 Born           1   2.5371290267466592E-002
 Born           2   4.6892000603176713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6653118618442333     
 Born           1   2.4514616099071317E-002
 Born           2   4.3907022138923546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3857766224659498     
 Born           1   2.4514616099060426E-002
 Born           2   4.3907022120816963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3357513245618176     
 Born           1   2.4514616099047645E-002
 Born           2   4.3907022124477399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6704394900296715     
 Born           1   2.5371290267457269E-002
 Born           2   4.6892000608529209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7717510961641301     
 Born           1   2.4514616099047967E-002
 Born           2   4.3907022126992362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3357513245584585     
 Born           1   2.4514616099050649E-002
 Born           2   4.3907022109956740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7717510895969939     
 Born           1   2.5371290267457592E-002
 Born           2   4.6892000604620260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6653118618444558     
 Born           1   2.4514616099065335E-002
 Born           2   4.3907022126873465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3357513245618131     
 Born           1   2.4514616099061352E-002
 Born           2   4.3907022123652247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3857766224663139     
 Born           1   2.4514616099062976E-002
 Born           2   4.3907022133197251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6704394900294384     
 Born           1   2.5371290267451746E-002
 Born           2   4.6892000591966659E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.05709918060654     
 Born           1   1.9914369923061025E-002
 Born           2   2.7972055421823010E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8582033478995275     
 Born           1   2.5371290267466592E-002
 Born           2   4.6892000603176713E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6653118618442333     
 Born           1   2.4514616099071317E-002
 Born           2   4.3907022138923546E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3857766224659498     
 Born           1   2.4514616099060426E-002
 Born           2   4.3907022120816963E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3357513245618176     
 Born           1   2.4514616099047645E-002
 Born           2   4.3907022124477399E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6704394900296715     
 Born           1   2.5371290267457269E-002
 Born           2   4.6892000608529209E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7717510961641301     
 Born           1   2.4514616099047967E-002
 Born           2   4.3907022126992362E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3357513245584585     
 Born           1   2.4514616099050649E-002
 Born           2   4.3907022109956740E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7717510895969939     
 Born           1   2.5371290267457592E-002
 Born           2   4.6892000604620260E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6653118618444558     
 Born           1   2.4514616099065335E-002
 Born           2   4.3907022126873465E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3357513245618131     
 Born           1   2.4514616099061352E-002
 Born           2   4.3907022123652247E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3857766224663139     
 Born           1   2.4514616099062976E-002
 Born           2   4.3907022133197251E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6704394900294384     
 Born           1   2.5371290267451746E-002
 Born           2   4.6892000591966659E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.063359377202278     
 Born           1   2.0401881567790776E-002
 Born           2   2.8945276994200172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7671177575411559     
 Born           1   2.6023576913643535E-002
 Born           2   4.8622490611429151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6991997111320982     
 Born           1   2.5138441915117139E-002
 Born           2   4.5514076353528126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3429104141757393     
 Born           1   2.5138441915134833E-002
 Born           2   4.5514076355583252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4036816680262749     
 Born           1   2.5138441915130288E-002
 Born           2   4.5514076350140780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7044819890668417     
 Born           1   2.6023576913643581E-002
 Born           2   4.8622490613361660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6816574984268726     
 Born           1   2.5138441915097579E-002
 Born           2   4.5514076346906619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4036816680228457     
 Born           1   2.5138441915105763E-002
 Born           2   4.5514076359587542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6817319089429805     
 Born           1   2.6023576913644299E-002
 Born           2   4.8622490616673965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6991997111323247     
 Born           1   2.5138441915136221E-002
 Born           2   4.5514076367664191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4036816680262714     
 Born           1   2.5138441915109062E-002
 Born           2   4.5514076358359744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3429104141753689     
 Born           1   2.5138441915108327E-002
 Born           2   4.5514076360595241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7044819890666054     
 Born           1   2.6023576913635559E-002
 Born           2   4.8622490638056953E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.15895077122343     
 Born           1   2.0401881567790776E-002
 Born           2   2.8945276994200172E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1047080986508062     
 Born           1   2.6023576913643535E-002
 Born           2   4.8622490611429151E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6991997111320982     
 Born           1   2.5138441915117139E-002
 Born           2   4.5514076353528126E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3429104141757393     
 Born           1   2.5138441915134833E-002
 Born           2   4.5514076355583252E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4036816680262749     
 Born           1   2.5138441915130288E-002
 Born           2   4.5514076350140780E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7044819890668417     
 Born           1   2.6023576913643581E-002
 Born           2   4.8622490613361660E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6816574984268726     
 Born           1   2.5138441915097579E-002
 Born           2   4.5514076346906619E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4036816680228457     
 Born           1   2.5138441915105763E-002
 Born           2   4.5514076359587542E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6817319089429805     
 Born           1   2.6023576913644299E-002
 Born           2   4.8622490616673965E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6991997111323247     
 Born           1   2.5138441915136221E-002
 Born           2   4.5514076367664191E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4036816680262714     
 Born           1   2.5138441915109062E-002
 Born           2   4.5514076358359744E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3429104141753689     
 Born           1   2.5138441915108327E-002
 Born           2   4.5514076360595241E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7044819890666054     
 Born           1   2.6023576913635559E-002
 Born           2   4.8622490638056953E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.620350208281799     
 Born           1   2.0966660127531490E-002
 Born           2   3.0064385284980097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0329126967780757     
 Born           1   2.6779024667579587E-002
 Born           2   5.0611696795340530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7398431706393991     
 Born           1   2.5861119994376937E-002
 Born           2   4.7361589635751706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3782768971818995     
 Born           1   2.5861119994355888E-002
 Born           2   4.7361589650997045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4851465994358053     
 Born           1   2.5861119994375192E-002
 Born           2   4.7361589654171542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7453034670947072     
 Born           1   2.6779024667581714E-002
 Born           2   5.0611696791832153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7522544767191190     
 Born           1   2.5861119994351599E-002
 Born           2   4.7361589647788796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4851465994323068     
 Born           1   2.5861119994365109E-002
 Born           2   4.7361589653434271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7523317332976429     
 Born           1   2.6779024667580437E-002
 Born           2   5.0611696792304228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7398431706396269     
 Born           1   2.5861119994368013E-002
 Born           2   4.7361589639607874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4851465994358080     
 Born           1   2.5861119994364072E-002
 Born           2   4.7361589636328759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3782768971815145     
 Born           1   2.5861119994370182E-002
 Born           2   4.7361589649909245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7453034670944665     
 Born           1   2.6779024667573852E-002
 Born           2   5.0611696790910670E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.91356073706447     
 Born           1   2.0966660127531490E-002
 Born           2   3.0064385284980097E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3558818719560746     
 Born           1   2.6779024667579587E-002
 Born           2   5.0611696795340530E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7398431706393991     
 Born           1   2.5861119994376937E-002
 Born           2   4.7361589635751706E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3782768971818995     
 Born           1   2.5861119994355888E-002
 Born           2   4.7361589650997045E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4851465994358053     
 Born           1   2.5861119994375192E-002
 Born           2   4.7361589654171542E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7453034670947072     
 Born           1   2.6779024667581714E-002
 Born           2   5.0611696791832153E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7522544767191190     
 Born           1   2.5861119994351599E-002
 Born           2   4.7361589647788796E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4851465994323068     
 Born           1   2.5861119994365109E-002
 Born           2   4.7361589653434271E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7523317332976429     
 Born           1   2.6779024667580437E-002
 Born           2   5.0611696792304228E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7398431706396269     
 Born           1   2.5861119994368013E-002
 Born           2   4.7361589639607874E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4851465994358080     
 Born           1   2.5861119994364072E-002
 Born           2   4.7361589636328759E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3782768971815145     
 Born           1   2.5861119994370182E-002
 Born           2   4.7361589649909245E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7453034670944665     
 Born           1   2.6779024667573852E-002
 Born           2   5.0611696790910670E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.747784012343391     
 Born           1   2.1607084280502047E-002
 Born           2   3.1330917043851954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2818122263084462     
 Born           1   2.7636949447529143E-002
 Born           2   5.2865399332773462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7868169801416975     
 Born           1   2.6681906085346086E-002
 Born           2   4.9454779146570007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4191479256328901     
 Born           1   2.6681906085341468E-002
 Born           2   4.9454779134179555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5792955795963683     
 Born           1   2.6681906085314858E-002
 Born           2   4.9454779152220185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7924786454669288     
 Born           1   2.7636949447534455E-002
 Born           2   5.2865399329668795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8338427397584161     
 Born           1   2.6681906085335789E-002
 Born           2   4.9454779136081815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5792955795927801     
 Born           1   2.6681906085323295E-002
 Born           2   4.9454779146633630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8339232100011680     
 Born           1   2.7636949447533504E-002
 Born           2   5.2865399328913411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7868169801419418     
 Born           1   2.6681906085347550E-002
 Born           2   4.9454779138484847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5792955795963648     
 Born           1   2.6681906085344927E-002
 Born           2   4.9454779141693408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4191479256324855     
 Born           1   2.6681906085329568E-002
 Born           2   4.9454779155580683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7924786454666832     
 Born           1   2.7636949447536859E-002
 Born           2   5.2865399330693298E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.15966630770185     
 Born           1   2.1607084280502047E-002
 Born           2   3.1330917043851954E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5857940811873874     
 Born           1   2.7636949447529143E-002
 Born           2   5.2865399332773462E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7868169801416975     
 Born           1   2.6681906085346086E-002
 Born           2   4.9454779146570007E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4191479256328901     
 Born           1   2.6681906085341468E-002
 Born           2   4.9454779134179555E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5792955795963683     
 Born           1   2.6681906085314858E-002
 Born           2   4.9454779152220185E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7924786454669288     
 Born           1   2.7636949447534455E-002
 Born           2   5.2865399329668795E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8338427397584161     
 Born           1   2.6681906085335789E-002
 Born           2   4.9454779136081815E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5792955795927801     
 Born           1   2.6681906085323295E-002
 Born           2   4.9454779146633630E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8339232100011680     
 Born           1   2.7636949447533504E-002
 Born           2   5.2865399328913411E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7868169801419418     
 Born           1   2.6681906085347550E-002
 Born           2   4.9454779138484847E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5792955795963648     
 Born           1   2.6681906085344927E-002
 Born           2   4.9454779141693408E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4191479256324855     
 Born           1   2.6681906085329568E-002
 Born           2   4.9454779155580683E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7924786454666832     
 Born           1   2.7636949447536859E-002
 Born           2   5.2865399330693298E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.204694191340522     
 Born           1   2.2312292894638545E-002
 Born           2   3.2732475958664141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4775289996177783     
 Born           1   2.8585526011108073E-002
 Born           2   5.5367184398056286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8386441158491196     
 Born           1   2.7589312008069390E-002
 Born           2   5.1778123287616699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4642418901564214     
 Born           1   2.7589312008046023E-002
 Born           2   5.1778123284191718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6831721731340590     
 Born           1   2.7589312008060488E-002
 Born           2   5.1778123298385273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8445281129722524     
 Born           1   2.8585526011099503E-002
 Born           2   5.5367184409669494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9238610183436311     
 Born           1   2.7589312008034727E-002
 Born           2   5.1778123301470642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6831721731303784     
 Born           1   2.7589312008046634E-002
 Born           2   5.1778123297071125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9239450380160541     
 Born           1   2.8585526011100836E-002
 Born           2   5.5367184406692485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8386441158493634     
 Born           1   2.7589312008062902E-002
 Born           2   5.1778123292545496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6831721731340563     
 Born           1   2.7589312008049347E-002
 Born           2   5.1778123303251240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4642418901559870     
 Born           1   2.7589312008060481E-002
 Born           2   5.1778123297023068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8445281129719975     
 Born           1   2.8585526011087971E-002
 Born           2   5.5367184408703145E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.44768009177380     
 Born           1   2.2312292894638545E-002
 Born           2   3.2732475958664141E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7573810135010373     
 Born           1   2.8585526011108073E-002
 Born           2   5.5367184398056286E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8386441158491196     
 Born           1   2.7589312008069390E-002
 Born           2   5.1778123287616699E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4642418901564214     
 Born           1   2.7589312008046023E-002
 Born           2   5.1778123284191718E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6831721731340590     
 Born           1   2.7589312008060488E-002
 Born           2   5.1778123298385273E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8445281129722524     
 Born           1   2.8585526011099503E-002
 Born           2   5.5367184409669494E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9238610183436311     
 Born           1   2.7589312008034727E-002
 Born           2   5.1778123301470642E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6831721731303784     
 Born           1   2.7589312008046634E-002
 Born           2   5.1778123297071125E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9239450380160541     
 Born           1   2.8585526011100836E-002
 Born           2   5.5367184406692485E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8386441158493634     
 Born           1   2.7589312008062902E-002
 Born           2   5.1778123292545496E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6831721731340563     
 Born           1   2.7589312008049347E-002
 Born           2   5.1778123303251240E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4642418901559870     
 Born           1   2.7589312008060481E-002
 Born           2   5.1778123297023068E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8445281129719975     
 Born           1   2.8585526011087971E-002
 Born           2   5.5367184408703145E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.552798919238938     
 Born           1   2.3057073939210873E-002
 Born           2   3.4234065480828670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1241840960747291     
 Born           1   2.9595414313236861E-002
 Born           2   5.8064066962715122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8922897934069121     
 Born           1   2.8554979711434576E-002
 Born           2   5.4281970396146512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5109244015027046     
 Born           1   2.8554979711444967E-002
 Born           2   5.4281970408052645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7907006573993280     
 Born           1   2.8554979711454750E-002
 Born           2   5.4281970402251235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8984109317082623     
 Born           1   2.9595414313228641E-002
 Born           2   5.8064066968208680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0170454352068008     
 Born           1   2.8554979711433684E-002
 Born           2   5.4281970409665599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7907006573955471     
 Born           1   2.8554979711439551E-002
 Born           2   5.4281970405182213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0171332525797325     
 Born           1   2.9595414313226438E-002
 Born           2   5.8064066976472943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8922897934071607     
 Born           1   2.8554979711458376E-002
 Born           2   5.4281970399295374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7907006573993227     
 Born           1   2.8554979711423463E-002
 Born           2   5.4281970404162981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5109244015022480     
 Born           1   2.8554979711453925E-002
 Born           2   5.4281970390553717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8984109317080020     
 Born           1   2.9595414313213803E-002
 Born           2   5.8064066990397270E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.94986831647509     
 Born           1   2.3057073939210873E-002
 Born           2   3.4234065480828670E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1241840960747291     
 Born           1   2.9595414313236861E-002
 Born           2   5.8064066962715122E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8922897934069121     
 Born           1   2.8554979711434576E-002
 Born           2   5.4281970396146512E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5109244015027046     
 Born           1   2.8554979711444967E-002
 Born           2   5.4281970408052645E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7907006573993280     
 Born           1   2.8554979711454750E-002
 Born           2   5.4281970402251235E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8984109317082623     
 Born           1   2.9595414313228641E-002
 Born           2   5.8064066968208680E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0170454352068008     
 Born           1   2.8554979711433684E-002
 Born           2   5.4281970409665599E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7907006573955471     
 Born           1   2.8554979711439551E-002
 Born           2   5.4281970405182213E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0171332525797325     
 Born           1   2.9595414313226438E-002
 Born           2   5.8064066976472943E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8922897934071607     
 Born           1   2.8554979711458376E-002
 Born           2   5.4281970399295374E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7907006573993227     
 Born           1   2.8554979711423463E-002
 Born           2   5.4281970404162981E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5109244015022480     
 Born           1   2.8554979711453925E-002
 Born           2   5.4281970390553717E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8984109317080020     
 Born           1   2.9595414313213803E-002
 Born           2   5.8064066990397270E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.536867956211445     
 Born           1   2.3796623327217395E-002
 Born           2   3.5768522135547838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8781153171469587     
 Born           1   3.0612988976235631E-002
 Born           2   6.0850111660375609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9426867860980175     
 Born           1   2.9527186887789544E-002
 Born           2   5.6867305911909644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5547957430118866     
 Born           1   2.9527186887761764E-002
 Born           2   5.6867305905278413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8917351444558967     
 Born           1   2.9527186887775801E-002
 Born           2   5.6867305919885354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9490484408021471     
 Born           1   3.0612988976231083E-002
 Born           2   6.0850111667278487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1046055760754809     
 Born           1   2.9527186887767544E-002
 Born           2   5.6867305919797012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8917351444520119     
 Born           1   2.9527186887765330E-002
 Born           2   5.6867305913205516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1046972728607818     
 Born           1   3.0612988976240391E-002
 Born           2   6.0850111653204987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9426867860982728     
 Born           1   2.9527186887785894E-002
 Born           2   5.6867305912263846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8917351444558950     
 Born           1   2.9527186887768724E-002
 Born           2   5.6867305909919455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5547957430114034     
 Born           1   2.9527186887784423E-002
 Born           2   5.6867305912545190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9490484408018860     
 Born           1   3.0612988976234407E-002
 Born           2   6.0850111658782631E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.41751927844382     
 Born           1   2.3796623327217395E-002
 Born           2   3.5768522135547838E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8781153171469587     
 Born           1   3.0612988976235631E-002
 Born           2   6.0850111660375609E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9426867860980175     
 Born           1   2.9527186887789544E-002
 Born           2   5.6867305911909644E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5547957430118866     
 Born           1   2.9527186887761764E-002
 Born           2   5.6867305905278413E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8917351444558967     
 Born           1   2.9527186887775801E-002
 Born           2   5.6867305919885354E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9490484408021471     
 Born           1   3.0612988976231083E-002
 Born           2   6.0850111667278487E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1046055760754809     
 Born           1   2.9527186887767544E-002
 Born           2   5.6867305919797012E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8917351444520119     
 Born           1   2.9527186887765330E-002
 Born           2   5.6867305913205516E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1046972728607818     
 Born           1   3.0612988976240391E-002
 Born           2   6.0850111653204987E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9426867860982728     
 Born           1   2.9527186887785894E-002
 Born           2   5.6867305912263846E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8917351444558950     
 Born           1   2.9527186887768724E-002
 Born           2   5.6867305909919455E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5547957430114034     
 Born           1   2.9527186887784423E-002
 Born           2   5.6867305912545190E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9490484408018860     
 Born           1   3.0612988976234407E-002
 Born           2   6.0850111658782631E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.653404804712984     
 Born           1   2.4464155349840488E-002
 Born           2   3.7230566651182493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6493527697021211     
 Born           1   3.1556611115004421E-002
 Born           2   6.3554933058520375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9826144028270809     
 Born           1   3.0427299889204285E-002
 Born           2   5.9375105055980794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5895852288987640     
 Born           1   3.0427299889176179E-002
 Born           2   5.9375105057374157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9718166346171175     
 Born           1   3.0427299889197814E-002
 Born           2   5.9375105056379306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9892023318519860     
 Born           1   3.1556611115002152E-002
 Born           2   6.3554933069176294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1740138756149703     
 Born           1   3.0427299889170225E-002
 Born           2   5.9375105061225487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9718166346131394     
 Born           1   3.0427299889168067E-002
 Born           2   5.9375105060575446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1741092728902016     
 Born           1   3.1556611114999973E-002
 Born           2   6.3554933071440962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9826144028273327     
 Born           1   3.0427299889169833E-002
 Born           2   5.9375105058096696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9718166346171166     
 Born           1   3.0427299889157426E-002
 Born           2   5.9375105062746683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5895852288982502     
 Born           1   3.0427299889180956E-002
 Born           2   5.9375105049654034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9892023318517182     
 Born           1   3.1556611114993603E-002
 Born           2   6.3554933072281394E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.27409257804254     
 Born           1   2.4464155349840488E-002
 Born           2   3.7230566651182493E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6493527697021211     
 Born           1   3.1556611115004421E-002
 Born           2   6.3554933058520375E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9826144028270809     
 Born           1   3.0427299889204285E-002
 Born           2   5.9375105055980794E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5895852288987640     
 Born           1   3.0427299889176179E-002
 Born           2   5.9375105057374157E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9718166346171175     
 Born           1   3.0427299889197814E-002
 Born           2   5.9375105056379306E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9892023318519860     
 Born           1   3.1556611115002152E-002
 Born           2   6.3554933069176294E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1740138756149703     
 Born           1   3.0427299889170225E-002
 Born           2   5.9375105061225487E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9718166346131394     
 Born           1   3.0427299889168067E-002
 Born           2   5.9375105060575446E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1741092728902016     
 Born           1   3.1556611114999973E-002
 Born           2   6.3554933071440962E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9826144028273327     
 Born           1   3.0427299889169833E-002
 Born           2   5.9375105058096696E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9718166346171166     
 Born           1   3.0427299889157426E-002
 Born           2   5.9375105062746683E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5895852288982502     
 Born           1   3.0427299889180956E-002
 Born           2   5.9375105049654034E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9892023318517182     
 Born           1   3.1556611114993603E-002
 Born           2   6.3554933072281394E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.116747606524825     
 Born           1   2.4976424188345576E-002
 Born           2   3.8482757759786893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3681747453068471     
 Born           1   3.2322018642543110E-002
 Born           2   6.5950255882491970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0034426087862300     
 Born           1   3.1155020431152283E-002
 Born           2   6.1592560418962270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6077967192904103     
 Born           1   3.1155020431137718E-002
 Born           2   6.1592560411159172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0136622850587305     
 Born           1   3.1155020431148647E-002
 Born           2   6.1592560420410100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0102197967296047     
 Born           1   3.2322018642541347E-002
 Born           2   6.5950255910309752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2102957885701517     
 Born           1   3.1155020431138269E-002
 Born           2   6.1592560431875186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0136622850546981     
 Born           1   3.1155020431156095E-002
 Born           2   6.1592560407734733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2103943657876117     
 Born           1   3.2322018642562136E-002
 Born           2   6.5950255878194518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0034426087864823     
 Born           1   3.1155020431161893E-002
 Born           2   6.1592560417626357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0136622850587331     
 Born           1   3.1155020431130588E-002
 Born           2   6.1592560428959414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6077967192898734     
 Born           1   3.1155020431154090E-002
 Born           2   6.1592560425936184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0102197967293338     
 Born           1   3.2322018642550805E-002
 Born           2   6.5950255887398920E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.94471731378110     
 Born           1   2.4976424188345576E-002
 Born           2   3.8482757759786893E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3681747453068471     
 Born           1   3.2322018642543110E-002
 Born           2   6.5950255882491970E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   3.0034426087862300     
 Born           1   3.1155020431152283E-002
 Born           2   6.1592560418962270E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6077967192904103     
 Born           1   3.1155020431137718E-002
 Born           2   6.1592560411159172E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0136622850587305     
 Born           1   3.1155020431148647E-002
 Born           2   6.1592560420410100E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0102197967296047     
 Born           1   3.2322018642541347E-002
 Born           2   6.5950255910309752E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2102957885701517     
 Born           1   3.1155020431138269E-002
 Born           2   6.1592560431875186E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0136622850546981     
 Born           1   3.1155020431156095E-002
 Born           2   6.1592560407734733E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2103943657876117     
 Born           1   3.2322018642562136E-002
 Born           2   6.5950255878194518E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   3.0034426087864823     
 Born           1   3.1155020431161893E-002
 Born           2   6.1592560417626357E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0136622850587331     
 Born           1   3.1155020431130588E-002
 Born           2   6.1592560428959414E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6077967192898734     
 Born           1   3.1155020431154090E-002
 Born           2   6.1592560425936184E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0102197967293338     
 Born           1   3.2322018642550805E-002
 Born           2   6.5950255887398920E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.938545818315156     
 Born           1   2.5251678529354081E-002
 Born           2   3.9381728637603163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9495165786697353     
 Born           1   3.2802801262397999E-002
 Born           2   6.7789021302282079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9971559174217983     
 Born           1   3.1608149181783653E-002
 Born           2   6.3289659148904305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6024656613377886     
 Born           1   3.1608149181764168E-002
 Born           2   6.3289659152269249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0012174896157076     
 Born           1   3.1608149181788822E-002
 Born           2   6.3289659149718921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0040617152879636     
 Born           1   3.2802801262387722E-002
 Born           2   6.7789021312683671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1995404561248355     
 Born           1   3.1608149181761087E-002
 Born           2   6.3289659153939245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0012174896116441     
 Born           1   3.1608149181774091E-002
 Born           2   6.3289659149629244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1996413319819261     
 Born           1   3.2802801262400837E-002
 Born           2   6.7789021299771691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9971559174220523     
 Born           1   3.1608149181783278E-002
 Born           2   6.3289659156629802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0012174896157111     
 Born           1   3.1608149181768776E-002
 Born           2   6.3289659146488296E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6024656613372290     
 Born           1   3.1608149181784180E-002
 Born           2   6.3289659152695815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0040617152876998     
 Born           1   3.2802801262407477E-002
 Born           2   6.7789021293949566E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.44390017666024     
 Born           1   2.5251678529354081E-002
 Born           2   3.9381728637603163E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9495165786697353     
 Born           1   3.2802801262397999E-002
 Born           2   6.7789021302282079E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9971559174217983     
 Born           1   3.1608149181783653E-002
 Born           2   6.3289659148904305E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6024656613377886     
 Born           1   3.1608149181764168E-002
 Born           2   6.3289659152269249E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   6.0012174896157076     
 Born           1   3.1608149181788822E-002
 Born           2   6.3289659149718921E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   3.0040617152879636     
 Born           1   3.2802801262387722E-002
 Born           2   6.7789021312683671E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1995404561248355     
 Born           1   3.1608149181761087E-002
 Born           2   6.3289659153939245E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   6.0012174896116441     
 Born           1   3.1608149181774091E-002
 Born           2   6.3289659149629244E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1996413319819261     
 Born           1   3.2802801262400837E-002
 Born           2   6.7789021299771691E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9971559174220523     
 Born           1   3.1608149181783278E-002
 Born           2   6.3289659156629802E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   6.0012174896157111     
 Born           1   3.1608149181768776E-002
 Born           2   6.3289659146488296E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6024656613372290     
 Born           1   3.1608149181784180E-002
 Born           2   6.3289659152695815E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   3.0040617152876998     
 Born           1   3.2802801262407477E-002
 Born           2   6.7789021293949566E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.177367750532355     
 Born           1   2.5237766863462047E-002
 Born           2   3.9823075513003790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.319079076352308     
 Born           1   3.2924525554700795E-002
 Born           2   6.8877324175128430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9593429815382302     
 Born           1   3.1715446482969173E-002
 Born           2   6.4286304124843623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5697554015986648     
 Born           1   3.1715446482959084E-002
 Born           2   6.4286304116844677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9256424144674771     
 Born           1   3.1715446482974398E-002
 Born           2   6.4286304123089871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9662995999297563     
 Born           1   3.2924525554701010E-002
 Born           2   6.8877324171141344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1340875684966667     
 Born           1   3.1715446482962956E-002
 Born           2   6.4286304126830681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9256424144634341     
 Born           1   3.1715446482949577E-002
 Born           2   6.4286304118498506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1341895907788127     
 Born           1   3.2924525554707790E-002
 Born           2   6.8877324169383053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9593429815384713     
 Born           1   3.1715446482970998E-002
 Born           2   6.4286304120506123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9256424144674869     
 Born           1   3.1715446482954400E-002
 Born           2   6.4286304116376952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5697554015980875     
 Born           1   3.1715446482964892E-002
 Born           2   6.4286304123802640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9662995999294988     
 Born           1   3.2924525554723423E-002
 Born           2   6.8877324169442440E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.02851362691865     
 Born           1   2.5237766863462047E-002
 Born           2   3.9823075513003790E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.319079076352308     
 Born           1   3.2924525554700795E-002
 Born           2   6.8877324175128430E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9593429815382302     
 Born           1   3.1715446482969173E-002
 Born           2   6.4286304124843623E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5697554015986648     
 Born           1   3.1715446482959084E-002
 Born           2   6.4286304116844677E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9256424144674771     
 Born           1   3.1715446482974398E-002
 Born           2   6.4286304123089871E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9662995999297563     
 Born           1   3.2924525554701010E-002
 Born           2   6.8877324171141344E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1340875684966667     
 Born           1   3.1715446482962956E-002
 Born           2   6.4286304126830681E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9256424144634341     
 Born           1   3.1715446482949577E-002
 Born           2   6.4286304118498506E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1341895907788127     
 Born           1   3.2924525554707790E-002
 Born           2   6.8877324169383053E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9593429815384713     
 Born           1   3.1715446482970998E-002
 Born           2   6.4286304120506123E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9256424144674869     
 Born           1   3.1715446482954400E-002
 Born           2   6.4286304116376952E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5697554015980875     
 Born           1   3.1715446482964892E-002
 Born           2   6.4286304123802640E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9662995999294988     
 Born           1   3.2924525554723423E-002
 Born           2   6.8877324169442440E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.267627753836891     
 Born           1   2.4936961317728289E-002
 Born           2   3.9784831398186452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.444412139058105     
 Born           1   3.2677540048208387E-002
 Born           2   6.9149972243299999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8917053023503612     
 Born           1   3.1468147405679589E-002
 Born           2   6.4522675197113880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5111368503152023     
 Born           1   3.1468147405656857E-002
 Born           2   6.4522675205709923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7903366780050183     
 Born           1   3.1468147405681872E-002
 Born           2   6.4522675205427502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8986315665758586     
 Born           1   3.2677540048213917E-002
 Born           2   6.9149972238745361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0168810924364617     
 Born           1   3.1468147405666121E-002
 Born           2   6.4522675204772834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7903366780010375     
 Born           1   3.1468147405665704E-002
 Born           2   6.4522675200767533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0169830383263436     
 Born           1   3.2677540048219503E-002
 Born           2   6.9149972230352064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8917053023505912     
 Born           1   3.1468147405686181E-002
 Born           2   6.4522675199632170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7903366780050334     
 Born           1   3.1468147405662020E-002
 Born           2   6.4522675205376789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5111368503146196     
 Born           1   3.1468147405686812E-002
 Born           2   6.4522675187649609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8986315665756108     
 Born           1   3.2677540048216748E-002
 Born           2   6.9149972238135727E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.50176434178195     
 Born           1   2.4936961317728289E-002
 Born           2   3.9784831398186452E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.444412139058105     
 Born           1   3.2677540048208387E-002
 Born           2   6.9149972243299999E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8917053023503612     
 Born           1   3.1468147405679589E-002
 Born           2   6.4522675197113880E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5111368503152023     
 Born           1   3.1468147405656857E-002
 Born           2   6.4522675205709923E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7903366780050183     
 Born           1   3.1468147405681872E-002
 Born           2   6.4522675205427502E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8986315665758586     
 Born           1   3.2677540048213917E-002
 Born           2   6.9149972238745361E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0168810924364617     
 Born           1   3.1468147405666121E-002
 Born           2   6.4522675204772834E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7903366780010375     
 Born           1   3.1468147405665704E-002
 Born           2   6.4522675200767533E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0169830383263436     
 Born           1   3.2677540048219503E-002
 Born           2   6.9149972230352064E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8917053023505912     
 Born           1   3.1468147405686181E-002
 Born           2   6.4522675199632170E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7903366780050334     
 Born           1   3.1468147405662020E-002
 Born           2   6.4522675205376789E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5111368503146196     
 Born           1   3.1468147405686812E-002
 Born           2   6.4522675187649609E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8986315665756108     
 Born           1   3.2677540048216748E-002
 Born           2   6.9149972238135727E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.261049601882078     
 Born           1   2.4410485181350944E-002
 Born           2   3.9341107739511318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.349937570516323     
 Born           1   3.2127097782376997E-002
 Born           2   6.8702730549408301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8023204830239385     
 Born           1   3.0929582040984213E-002
 Born           2   6.4089076991205175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4336187741076847     
 Born           1   3.0929582040949085E-002
 Born           2   6.4089076994002729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6114683757256261     
 Born           1   3.0929582040981094E-002
 Born           2   6.4089076989653980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8091481062834220     
 Born           1   3.2127097782381847E-002
 Born           2   6.8702730544043940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8619280377155194     
 Born           1   3.0929582040964337E-002
 Born           2   6.4089076986734373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6114683757217323     
 Born           1   3.0929582040975265E-002
 Born           2   6.4089076985046555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8620288563156242     
 Born           1   3.2127097782382312E-002
 Born           2   6.8702730543719845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8023204830241562     
 Born           1   3.0929582040984560E-002
 Born           2   6.4089076985733017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6114683757256349     
 Born           1   3.0929582040963483E-002
 Born           2   6.4089076981224688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4336187741070954     
 Born           1   3.0929582040986999E-002
 Born           2   6.4089076982059957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8091481062831902     
 Born           1   3.2127097782371147E-002
 Born           2   6.8702730548129702E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   706.85145797251141     
 Born           1   2.4410485181350944E-002
 Born           2   3.9341107739511318E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.349937570516323     
 Born           1   3.2127097782376997E-002
 Born           2   6.8702730549408301E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8023204830239385     
 Born           1   3.0929582040984213E-002
 Born           2   6.4089076991205175E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4336187741076847     
 Born           1   3.0929582040949085E-002
 Born           2   6.4089076994002729E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6114683757256261     
 Born           1   3.0929582040981094E-002
 Born           2   6.4089076989653980E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8091481062834220     
 Born           1   3.2127097782381847E-002
 Born           2   6.8702730544043940E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8619280377155194     
 Born           1   3.0929582040964337E-002
 Born           2   6.4089076986734373E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6114683757217323     
 Born           1   3.0929582040975265E-002
 Born           2   6.4089076985046555E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8620288563156242     
 Born           1   3.2127097782382312E-002
 Born           2   6.8702730543719845E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8023204830241562     
 Born           1   3.0929582040984560E-002
 Born           2   6.4089076985733017E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6114683757256349     
 Born           1   3.0929582040963483E-002
 Born           2   6.4089076981224688E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4336187741070954     
 Born           1   3.0929582040986999E-002
 Born           2   6.4089076982059957E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8091481062831902     
 Born           1   3.2127097782371147E-002
 Born           2   6.8702730548129702E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.776924229562624     
 Born           1   2.3758638638311347E-002
 Born           2   3.8635781449140062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.104613904114217     
 Born           1   3.1392728812592433E-002
 Born           2   6.7758347356668640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7032899416066156     
 Born           1   3.0215200662750047E-002
 Born           2   6.3194029452258861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3477064169560466     
 Born           1   3.0215200662730653E-002
 Born           2   6.3194029441603932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4132653622120257     
 Born           1   3.0215200662746453E-002
 Born           2   6.3194029440242797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7099756545208984     
 Born           1   3.1392728812596311E-002
 Born           2   6.7758347352841786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6902190714972702     
 Born           1   3.0215200662744187E-002
 Born           2   6.3194029435832764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4132653622082545     
 Born           1   3.0215200662741769E-002
 Born           2   6.3194029437750081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6903180693069801     
 Born           1   3.1392728812597671E-002
 Born           2   6.7758347345235688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7032899416068181     
 Born           1   3.0215200662757551E-002
 Born           2   6.3194029433839824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4132653622120426     
 Born           1   3.0215200662739219E-002
 Born           2   6.3194029439802896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3477064169554627     
 Born           1   3.0215200662756850E-002
 Born           2   6.3194029441259630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7099756545206737     
 Born           1   3.1392728812598053E-002
 Born           2   6.7758347346356468E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   668.38402625662400     
 Born           1   2.3758638638311347E-002
 Born           2   3.8635781449140062E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.104613904114217     
 Born           1   3.1392728812592433E-002
 Born           2   6.7758347356668640E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7032899416066156     
 Born           1   3.0215200662750047E-002
 Born           2   6.3194029452258861E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3477064169560466     
 Born           1   3.0215200662730653E-002
 Born           2   6.3194029441603932E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4132653622120257     
 Born           1   3.0215200662746453E-002
 Born           2   6.3194029440242797E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7099756545208984     
 Born           1   3.1392728812596311E-002
 Born           2   6.7758347352841786E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6902190714972702     
 Born           1   3.0215200662744187E-002
 Born           2   6.3194029435832764E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4132653622082545     
 Born           1   3.0215200662741769E-002
 Born           2   6.3194029437750081E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6903180693069801     
 Born           1   3.1392728812597671E-002
 Born           2   6.7758347345235688E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7032899416068181     
 Born           1   3.0215200662757551E-002
 Born           2   6.3194029433839824E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4132653622120426     
 Born           1   3.0215200662739219E-002
 Born           2   6.3194029439802896E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3477064169554627     
 Born           1   3.0215200662756850E-002
 Born           2   6.3194029441259630E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7099756545206737     
 Born           1   3.1392728812598053E-002
 Born           2   6.7758347346356468E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.702791685762712     
 Born           1   2.3090194850822723E-002
 Born           2   3.7835290661863772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7996695642676190     
 Born           1   3.0611036387467663E-002
 Born           2   6.6591354105824293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6072946934215335     
 Born           1   2.9456709330326934E-002
 Born           2   6.2094025941463867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2644108660321876     
 Born           1   2.9456709330302349E-002
 Born           2   6.2094025945284257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2211189027158742     
 Born           1   2.9456709330317288E-002
 Born           2   6.2094025948241283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6138244604423768     
 Born           1   3.0611036387463555E-002
 Born           2   6.6591354109589687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5237534710913749     
 Born           1   2.9456709330297388E-002
 Born           2   6.2094025953063353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2211189027122185     
 Born           1   2.9456709330306408E-002
 Born           2   6.2094025941295599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5238503818174598     
 Born           1   3.0611036387468080E-002
 Born           2   6.6591354112135366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6072946934217187     
 Born           1   2.9456709330318739E-002
 Born           2   6.2094025944359852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2211189027158902     
 Born           1   2.9456709330306047E-002
 Born           2   6.2094025944247014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2644108660316054     
 Born           1   2.9456709330323325E-002
 Born           2   6.2094025933402553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6138244604421637     
 Born           1   3.0611036387471122E-002
 Born           2   6.6591354104799817E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   634.88916798211210     
 Born           1   2.3090194850822723E-002
 Born           2   3.7835290661863772E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7996695642676190     
 Born           1   3.0611036387467663E-002
 Born           2   6.6591354105824293E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6072946934215335     
 Born           1   2.9456709330326934E-002
 Born           2   6.2094025941463867E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2644108660321876     
 Born           1   2.9456709330302349E-002
 Born           2   6.2094025945284257E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2211189027158742     
 Born           1   2.9456709330317288E-002
 Born           2   6.2094025948241283E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6138244604423768     
 Born           1   3.0611036387463555E-002
 Born           2   6.6591354109589687E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5237534710913749     
 Born           1   2.9456709330297388E-002
 Born           2   6.2094025953063353E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2211189027122185     
 Born           1   2.9456709330306408E-002
 Born           2   6.2094025941295599E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5238503818174598     
 Born           1   3.0611036387468080E-002
 Born           2   6.6591354112135366E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6072946934217187     
 Born           1   2.9456709330318739E-002
 Born           2   6.2094025944359852E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2211189027158902     
 Born           1   2.9456709330306047E-002
 Born           2   6.2094025944247014E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2644108660316054     
 Born           1   2.9456709330323325E-002
 Born           2   6.2094025933402553E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6138244604421637     
 Born           1   3.0611036387471122E-002
 Born           2   6.6591354104799817E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.865543101430312     
 Born           1   2.2498443079190859E-002
 Born           2   3.7088482419945925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5035991925498813     
 Born           1   2.9903689246394898E-002
 Born           2   6.5457550145998182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5249690375317031     
 Born           1   2.8771282307481424E-002
 Born           2   6.1027797982600053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1929677422647256     
 Born           1   2.8771282307472022E-002
 Born           2   6.1027797991683309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0563240419374988     
 Born           1   2.8771282307484145E-002
 Born           2   6.1027797981229858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5313552691624968     
 Born           1   2.9903689246395394E-002
 Born           2   6.5457550141511997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3809819201840199     
 Born           1   2.8771282307473191E-002
 Born           2   6.1027797982345672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0563240419339355     
 Born           1   2.8771282307466301E-002
 Born           2   6.1027797976892724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3810768694727136     
 Born           1   2.9903689246400703E-002
 Born           2   6.5457550139147650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5249690375318909     
 Born           1   2.8771282307483152E-002
 Born           2   6.1027797984332750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0563240419375255     
 Born           1   2.8771282307461146E-002
 Born           2   6.1027797975756433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1929677422641545     
 Born           1   2.8771282307494091E-002
 Born           2   6.1027797979670830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5313552691622929     
 Born           1   2.9903689246400102E-002
 Born           2   6.5457550134558209E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.24093410532714     
 Born           1   2.2498443079190859E-002
 Born           2   3.7088482419945925E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5035991925498813     
 Born           1   2.9903689246394898E-002
 Born           2   6.5457550145998182E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5249690375317031     
 Born           1   2.8771282307481424E-002
 Born           2   6.1027797982600053E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1929677422647256     
 Born           1   2.8771282307472022E-002
 Born           2   6.1027797991683309E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0563240419374988     
 Born           1   2.8771282307484145E-002
 Born           2   6.1027797981229858E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5313552691624968     
 Born           1   2.9903689246395394E-002
 Born           2   6.5457550141511997E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3809819201840199     
 Born           1   2.8771282307473191E-002
 Born           2   6.1027797982345672E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0563240419339355     
 Born           1   2.8771282307466301E-002
 Born           2   6.1027797976892724E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3810768694727136     
 Born           1   2.9903689246400703E-002
 Born           2   6.5457550139147650E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5249690375318909     
 Born           1   2.8771282307483152E-002
 Born           2   6.1027797984332750E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0563240419375255     
 Born           1   2.8771282307461146E-002
 Born           2   6.1027797975756433E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1929677422641545     
 Born           1   2.8771282307494091E-002
 Born           2   6.1027797979670830E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5313552691622929     
 Born           1   2.9903689246400102E-002
 Born           2   6.5457550134558209E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.842273396732967     
 Born           1   2.2050971463670636E-002
 Born           2   3.6506914523707928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2689985576470129     
 Born           1   2.9361606227380797E-002
 Born           2   6.4554793256452799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4638593034146790     
 Born           1   2.8246400696652976E-002
 Born           2   6.0179854335037665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1399319761321971     
 Born           1   2.8246400696634949E-002
 Born           2   6.0179854340836887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9339934753617021     
 Born           1   2.8246400696647765E-002
 Born           2   6.0179854339601906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701344463385775     
 Born           1   2.9361606227377237E-002
 Born           2   6.4554793263090895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2749987968679273     
 Born           1   2.8246400696636420E-002
 Born           2   6.0179854338080370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9339934753582213     
 Born           1   2.8246400696637156E-002
 Born           2   6.0179854334769210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2750922106518567     
 Born           1   2.9361606227378222E-002
 Born           2   6.4554793257497767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4638593034148681     
 Born           1   2.8246400696639924E-002
 Born           2   6.0179854345540732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9339934753617385     
 Born           1   2.8246400696633128E-002
 Born           2   6.0179854342350135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1399319761316300     
 Born           1   2.8246400696648317E-002
 Born           2   6.0179854337800965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4701344463383821     
 Born           1   2.9361606227381969E-002
 Born           2   6.4554793252488753E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   589.44816716013406     
 Born           1   2.2050971463670636E-002
 Born           2   3.6506914523707928E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2689985576470129     
 Born           1   2.9361606227380797E-002
 Born           2   6.4554793256452799E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4638593034146790     
 Born           1   2.8246400696652976E-002
 Born           2   6.0179854335037665E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1399319761321971     
 Born           1   2.8246400696634949E-002
 Born           2   6.0179854340836887E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9339934753617021     
 Born           1   2.8246400696647765E-002
 Born           2   6.0179854339601906E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4701344463385775     
 Born           1   2.9361606227377237E-002
 Born           2   6.4554793263090895E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2749987968679273     
 Born           1   2.8246400696636420E-002
 Born           2   6.0179854338080370E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9339934753582213     
 Born           1   2.8246400696637156E-002
 Born           2   6.0179854334769210E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2750922106518567     
 Born           1   2.9361606227378222E-002
 Born           2   6.4554793257497767E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4638593034148681     
 Born           1   2.8246400696639924E-002
 Born           2   6.0179854345540732E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9339934753617385     
 Born           1   2.8246400696633128E-002
 Born           2   6.0179854342350135E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1399319761316300     
 Born           1   2.8246400696648317E-002
 Born           2   6.0179854337800965E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4701344463383821     
 Born           1   2.9361606227381969E-002
 Born           2   6.4554793252488753E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.937113251089752     
 Born           1   2.1789883073894168E-002
 Born           2   3.6162162156426176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1291006238632892     
 Born           1   2.9042902037431473E-002
 Born           2   6.4013233658770946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4285657272612364     
 Born           1   2.7937938187732728E-002
 Born           2   5.9671486140855312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1093001246889109     
 Born           1   2.7937938187701458E-002
 Born           2   5.9671486150234657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8633406477923939     
 Born           1   2.7937938187724949E-002
 Born           2   5.9671486147022708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4347752003541951     
 Born           1   2.9042902037435630E-002
 Born           2   6.4013233656302421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2137872404135583     
 Born           1   2.7937938187709007E-002
 Born           2   5.9671486142753222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8633406477889487     
 Born           1   2.7937938187705451E-002
 Born           2   5.9671486149097173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2138797409227493     
 Born           1   2.9042902037433559E-002
 Born           2   6.4013233660401085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4285657272614114     
 Born           1   2.7937938187721969E-002
 Born           2   5.9671486145784766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8633406477924250     
 Born           1   2.7937938187717122E-002
 Born           2   5.9671486138063214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1093001246883576     
 Born           1   2.7937938187731812E-002
 Born           2   5.9671486140085712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4347752003540108     
 Born           1   2.9042902037431709E-002
 Born           2   6.4013233654198676E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   578.92966785669159     
 Born           1   2.1789883073894168E-002
 Born           2   3.6162162156426176E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1291006238632892     
 Born           1   2.9042902037431473E-002
 Born           2   6.4013233658770946E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4285657272612364     
 Born           1   2.7937938187732728E-002
 Born           2   5.9671486140855312E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1093001246889109     
 Born           1   2.7937938187701458E-002
 Born           2   5.9671486150234657E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8633406477923939     
 Born           1   2.7937938187724949E-002
 Born           2   5.9671486147022708E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4347752003541951     
 Born           1   2.9042902037435630E-002
 Born           2   6.4013233656302421E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2137872404135583     
 Born           1   2.7937938187709007E-002
 Born           2   5.9671486142753222E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8633406477889487     
 Born           1   2.7937938187705451E-002
 Born           2   5.9671486149097173E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2138797409227493     
 Born           1   2.9042902037433559E-002
 Born           2   6.4013233660401085E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4285657272614114     
 Born           1   2.7937938187721969E-002
 Born           2   5.9671486145784766E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8633406477924250     
 Born           1   2.7937938187717122E-002
 Born           2   5.9671486138063214E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1093001246883576     
 Born           1   2.7937938187731812E-002
 Born           2   5.9671486140085712E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4347752003540108     
 Born           1   2.9042902037431709E-002
 Born           2   6.4013233654198676E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.599186901427061     
 Born           1   2.0748042437072421E-002
 Born           2   3.4754718257214799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5568673938800224     
 Born           1   2.7756418019778246E-002
 Born           2   6.1764009697022577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2898252047407333     
 Born           1   2.6693547375332704E-002
 Born           2   5.7561881920829571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9888768946787914     
 Born           1   2.6693547375331347E-002
 Born           2   5.7561881918203579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5855923112299939     
 Born           1   2.6693547375344687E-002
 Born           2   5.7561881913423664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2957674070602270     
 Born           1   2.7756418019784696E-002
 Born           2   6.1764009694883785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9731523179446788     
 Born           1   2.6693547375330726E-002
 Born           2   5.7561881911611447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5855923112267396     
 Born           1   2.6693547375315027E-002
 Born           2   5.7561881918763150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9732410687118991     
 Born           1   2.7756418019784318E-002
 Born           2   6.1764009695445442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2898252047409087     
 Born           1   2.6693547375337617E-002
 Born           2   5.7561881918051601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5855923112300312     
 Born           1   2.6693547375324582E-002
 Born           2   5.7561881914058248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9888768946782596     
 Born           1   2.6693547375330931E-002
 Born           2   5.7561881921699786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2957674070600462     
 Born           1   2.7756418019783697E-002
 Born           2   6.1764009694452936E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   539.65608944897872     
 Born           1   2.0748042437072421E-002
 Born           2   3.4754718257214799E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5568673938800224     
 Born           1   2.7756418019778246E-002
 Born           2   6.1764009697022577E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2898252047407333     
 Born           1   2.6693547375332704E-002
 Born           2   5.7561881920829571E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9888768946787914     
 Born           1   2.6693547375331347E-002
 Born           2   5.7561881918203579E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5855923112299939     
 Born           1   2.6693547375344687E-002
 Born           2   5.7561881913423664E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2957674070602270     
 Born           1   2.7756418019784696E-002
 Born           2   6.1764009694883785E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9731523179446788     
 Born           1   2.6693547375330726E-002
 Born           2   5.7561881911611447E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5855923112267396     
 Born           1   2.6693547375315027E-002
 Born           2   5.7561881918763150E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9732410687118991     
 Born           1   2.7756418019784318E-002
 Born           2   6.1764009695445442E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2898252047409087     
 Born           1   2.6693547375337617E-002
 Born           2   5.7561881918051601E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5855923112300312     
 Born           1   2.6693547375324582E-002
 Born           2   5.7561881914058248E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9888768946782596     
 Born           1   2.6693547375330931E-002
 Born           2   5.7561881921699786E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2957674070600462     
 Born           1   2.7756418019783697E-002
 Born           2   6.1764009694452936E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.70608607630504     
 Born           1   1.7083162860612178E-002
 Born           2   2.9542041768254612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.5212562474610820     
 Born           1   2.3101376620995352E-002
 Born           2   5.3105061843545720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8191147064519742     
 Born           1   2.2197025997097077E-002
 Born           2   4.9454527847868413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5802394871418328     
 Born           1   2.2197025997081843E-002
 Born           2   4.9454527849333515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6431830149616165     
 Born           1   2.2197025997097115E-002
 Born           2   4.9454527850553731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8240686805328483     
 Born           1   2.3101376620993128E-002
 Born           2   5.3105061841911800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1566536077591811     
 Born           1   2.2197025997085142E-002
 Born           2   4.9454527846659385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6431830149589715     
 Born           1   2.2197025997081635E-002
 Born           2   4.9454527852397423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1567282108999994     
 Born           1   2.3101376620994908E-002
 Born           2   5.3105061840004201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8191147064520901     
 Born           1   2.2197025997092043E-002
 Born           2   4.9454527855689203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6431830149616489     
 Born           1   2.2197025997085260E-002
 Born           2   4.9454527846655143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5802394871413681     
 Born           1   2.2197025997097320E-002
 Born           2   4.9454527847632368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8240686805327266     
 Born           1   2.3101376620999616E-002
 Born           2   5.3105061842164230E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.20723521107499     
 Born           1   1.7083162860612178E-002
 Born           2   2.9542041768254612E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5212562474610820     
 Born           1   2.3101376620995352E-002
 Born           2   5.3105061843545720E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8191147064519742     
 Born           1   2.2197025997097077E-002
 Born           2   4.9454527847868413E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5802394871418328     
 Born           1   2.2197025997081843E-002
 Born           2   4.9454527849333515E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6431830149616165     
 Born           1   2.2197025997097115E-002
 Born           2   4.9454527850553731E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8240686805328483     
 Born           1   2.3101376620993128E-002
 Born           2   5.3105061841911800E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1566536077591811     
 Born           1   2.2197025997085142E-002
 Born           2   4.9454527846659385E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6431830149589715     
 Born           1   2.2197025997081635E-002
 Born           2   4.9454527852397423E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1567282108999994     
 Born           1   2.3101376620994908E-002
 Born           2   5.3105061840004201E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8191147064520901     
 Born           1   2.2197025997092043E-002
 Born           2   4.9454527855689203E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6431830149616489     
 Born           1   2.2197025997085260E-002
 Born           2   4.9454527846655143E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5802394871413681     
 Born           1   2.2197025997097320E-002
 Born           2   4.9454527847632368E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8240686805327266     
 Born           1   2.3101376620999616E-002
 Born           2   5.3105061842164230E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.898720943202989     
 Born           1   1.3638528415175086E-002
 Born           2   2.4410748501910553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7555261159788511     
 Born           1   1.8610563045248624E-002
 Born           2   4.4299282514228913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3941200953340098     
 Born           1   1.7864608879640864E-002
 Born           2   4.1221114689595539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2112099459227832     
 Born           1   1.7864608879627743E-002
 Born           2   4.1221114688317176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7922125123126174     
 Born           1   1.7864608879634439E-002
 Born           2   4.1221114690887447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3980928733207520     
 Born           1   1.8610563045245103E-002
 Born           2   4.4299282515359560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4193592475676251     
 Born           1   1.7864608879623649E-002
 Born           2   4.1221114692223902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7922125123105390     
 Born           1   1.7864608879626657E-002
 Born           2   4.1221114693061726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4194195179103817     
 Born           1   1.8610563045245474E-002
 Born           2   4.4299282511482399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3941200953341033     
 Born           1   1.7864608879641714E-002
 Born           2   4.1221114690779386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7922125123126462     
 Born           1   1.7864608879627576E-002
 Born           2   4.1221114692790222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2112099459223988     
 Born           1   1.7864608879645999E-002
 Born           2   4.1221114685287089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3980928733206515     
 Born           1   1.8610563045244423E-002
 Born           2   4.4299282515715538E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.03422269932986     
 Born           1   1.3638528415175086E-002
 Born           2   2.4410748501910553E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7555261159788511     
 Born           1   1.8610563045248624E-002
 Born           2   4.4299282514228913E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3941200953340098     
 Born           1   1.7864608879640864E-002
 Born           2   4.1221114689595539E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2112099459227832     
 Born           1   1.7864608879627743E-002
 Born           2   4.1221114688317176E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7922125123126174     
 Born           1   1.7864608879634439E-002
 Born           2   4.1221114690887447E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3980928733207520     
 Born           1   1.8610563045245103E-002
 Born           2   4.4299282515359560E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4193592475676251     
 Born           1   1.7864608879623649E-002
 Born           2   4.1221114692223902E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7922125123105390     
 Born           1   1.7864608879626657E-002
 Born           2   4.1221114693061726E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4194195179103817     
 Born           1   1.8610563045245474E-002
 Born           2   4.4299282511482399E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3941200953341033     
 Born           1   1.7864608879641714E-002
 Born           2   4.1221114690779386E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7922125123126462     
 Born           1   1.7864608879627576E-002
 Born           2   4.1221114692790222E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2112099459223988     
 Born           1   1.7864608879645999E-002
 Born           2   4.1221114685287089E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3980928733206515     
 Born           1   1.8610563045244423E-002
 Born           2   4.4299282515715538E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.738703781446230     
 Born           1   1.3348705087766003E-002
 Born           2   2.4217786908827235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9145113055612129     
 Born           1   1.8295667896100452E-002
 Born           2   4.4111536045398551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3320469883641735     
 Born           1   1.7554955015783063E-002
 Born           2   4.1036034492619350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1574089974928505     
 Born           1   1.7554955015771524E-002
 Born           2   4.1036034497287681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6680327979617378     
 Born           1   1.7554955015780187E-002
 Born           2   4.1036034500520840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3359862690890063     
 Born           1   1.8295667896097954E-002
 Born           2   4.4111536043408119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3117892932946469     
 Born           1   1.7554955015767870E-002
 Born           2   4.1036034500868272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6680327979597154     
 Born           1   1.7554955015767554E-002
 Born           2   4.1036034498325886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3118494096937527     
 Born           1   1.8295667896098374E-002
 Born           2   4.4111536043080493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3320469883642558     
 Born           1   1.7554955015786574E-002
 Born           2   4.1036034494084758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6680327979617728     
 Born           1   1.7554955015766666E-002
 Born           2   4.1036034498671231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1574089974924642     
 Born           1   1.7554955015781595E-002
 Born           2   4.1036034493528556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3359862690889046     
 Born           1   1.8295667896099415E-002
 Born           2   4.4111536041775717E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.53720423271187     
 Born           1   1.3348705087766003E-002
 Born           2   2.4217786908827235E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9145113055612129     
 Born           1   1.8295667896100452E-002
 Born           2   4.4111536045398551E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3320469883641735     
 Born           1   1.7554955015783063E-002
 Born           2   4.1036034492619350E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1574089974928505     
 Born           1   1.7554955015771524E-002
 Born           2   4.1036034497287681E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6680327979617378     
 Born           1   1.7554955015780187E-002
 Born           2   4.1036034500520840E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3359862690890063     
 Born           1   1.8295667896097954E-002
 Born           2   4.4111536043408119E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3117892932946469     
 Born           1   1.7554955015767870E-002
 Born           2   4.1036034500868272E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6680327979597154     
 Born           1   1.7554955015767554E-002
 Born           2   4.1036034498325886E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3118494096937527     
 Born           1   1.8295667896098374E-002
 Born           2   4.4111536043080493E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3320469883642558     
 Born           1   1.7554955015786574E-002
 Born           2   4.1036034494084758E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6680327979617728     
 Born           1   1.7554955015766666E-002
 Born           2   4.1036034498671231E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1574089974924642     
 Born           1   1.7554955015781595E-002
 Born           2   4.1036034493528556E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3359862690889046     
 Born           1   1.8295667896099415E-002
 Born           2   4.4111536041775717E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.232209242961133     
 Born           1   1.4246115622920330E-002
 Born           2   2.6099521174175514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0468529786430087     
 Born           1   1.9625437158578868E-002
 Born           2   4.7709839545739427E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3833013938333667     
 Born           1   1.8824438160280711E-002
 Born           2   4.4378294877403116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2021464845499559     
 Born           1   1.8824438160266684E-002
 Born           2   4.4378294870855334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7709202088013614     
 Born           1   1.8824438160286082E-002
 Born           2   4.4378294869599503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3876192205089943     
 Born           1   1.9625437158579732E-002
 Born           2   4.7709839549587768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4009832143387948     
 Born           1   1.8824438160269068E-002
 Born           2   4.4378294868804064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7709202087992146     
 Born           1   1.8824438160268700E-002
 Born           2   4.4378294867925129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4010496525704212     
 Born           1   1.9625437158574403E-002
 Born           2   4.7709839549354760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3833013938334522     
 Born           1   1.8824438160278734E-002
 Born           2   4.4378294871897401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7709202088014000     
 Born           1   1.8824438160268759E-002
 Born           2   4.4378294870071937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2021464845495113     
 Born           1   1.8824438160280080E-002
 Born           2   4.4378294877360947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3876192205088982     
 Born           1   1.9625437158579891E-002
 Born           2   4.7709839547524803E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.39905479358998     
 Born           1   1.4246115622920330E-002
 Born           2   2.6099521174175514E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0468529786430087     
 Born           1   1.9625437158578868E-002
 Born           2   4.7709839545739427E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3833013938333667     
 Born           1   1.8824438160280711E-002
 Born           2   4.4378294877403116E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2021464845499559     
 Born           1   1.8824438160266684E-002
 Born           2   4.4378294870855334E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7709202088013614     
 Born           1   1.8824438160286082E-002
 Born           2   4.4378294869599503E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3876192205089943     
 Born           1   1.9625437158579732E-002
 Born           2   4.7709839549587768E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4009832143387948     
 Born           1   1.8824438160269068E-002
 Born           2   4.4378294868804064E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7709202087992146     
 Born           1   1.8824438160268700E-002
 Born           2   4.4378294867925129E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4010496525704212     
 Born           1   1.9625437158574403E-002
 Born           2   4.7709839549354760E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3833013938334522     
 Born           1   1.8824438160278734E-002
 Born           2   4.4378294871897401E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7709202088014000     
 Born           1   1.8824438160268759E-002
 Born           2   4.4378294870071937E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2021464845495113     
 Born           1   1.8824438160280080E-002
 Born           2   4.4378294877360947E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3876192205088982     
 Born           1   1.9625437158579891E-002
 Born           2   4.7709839547524803E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.669887827863135     
 Born           1   1.5211410483711295E-002
 Born           2   2.8104175096472166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3788208399983022     
 Born           1   2.1063338326849427E-002
 Born           2   5.1569093720132709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4408308422975689     
 Born           1   2.0197639866020311E-002
 Born           2   4.7963398002075600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2523497245839825     
 Born           1   2.0197639866002103E-002
 Born           2   4.7963398000628705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8863912822627729     
 Born           1   2.0197639866017730E-002
 Born           2   4.7963397999946762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4455607702649860     
 Born           1   2.1063338326850888E-002
 Born           2   5.1569093719192584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5010836610610125     
 Born           1   2.0197639866004702E-002
 Born           2   4.7963397995419812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8863912822604463     
 Born           1   2.0197639866003703E-002
 Born           2   4.7963397997064194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5011569687635911     
 Born           1   2.1063338326850672E-002
 Born           2   5.1569093708424498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4408308422976581     
 Born           1   2.0197639866020644E-002
 Born           2   4.7963397990917642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8863912822628026     
 Born           1   2.0197639866004678E-002
 Born           2   4.7963397992671684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2523497245834805     
 Born           1   2.0197639866018260E-002
 Born           2   4.7963398001332583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4455607702648863     
 Born           1   2.1063338326847862E-002
 Born           2   5.1569093722294120E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.26458224171876     
 Born           1   1.5211410483711295E-002
 Born           2   2.8104175096472166E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3788208399983022     
 Born           1   2.1063338326849427E-002
 Born           2   5.1569093720132709E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4408308422975689     
 Born           1   2.0197639866020311E-002
 Born           2   4.7963398002075600E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2523497245839825     
 Born           1   2.0197639866002103E-002
 Born           2   4.7963398000628705E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8863912822627729     
 Born           1   2.0197639866017730E-002
 Born           2   4.7963397999946762E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4455607702649860     
 Born           1   2.1063338326850888E-002
 Born           2   5.1569093719192584E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5010836610610125     
 Born           1   2.0197639866004702E-002
 Born           2   4.7963397995419812E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8863912822604463     
 Born           1   2.0197639866003703E-002
 Born           2   4.7963397997064194E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5011569687635911     
 Born           1   2.1063338326850672E-002
 Born           2   5.1569093708424498E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4408308422976581     
 Born           1   2.0197639866020644E-002
 Born           2   4.7963397990917642E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8863912822628026     
 Born           1   2.0197639866004678E-002
 Born           2   4.7963397992671684E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2523497245834805     
 Born           1   2.0197639866018260E-002
 Born           2   4.7963398001332583E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4455607702648863     
 Born           1   2.1063338326847862E-002
 Born           2   5.1569093722294120E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.863103682534131     
 Born           1   1.6197479220864022E-002
 Born           2   3.0135283510213260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8694250549418356     
 Born           1   2.2542308283812665E-002
 Born           2   5.5511284123434887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5020485688547440     
 Born           1   2.1610497046944049E-002
 Born           2   5.1625951108454135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3057599370783310     
 Born           1   2.1610497046928294E-002
 Born           2   5.1625951101938304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0092523512435267     
 Born           1   2.1610497046944878E-002
 Born           2   5.1625951103122151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5072040205201369     
 Born           1   2.2542308283816113E-002
 Born           2   5.5511284123408934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6075880309577291     
 Born           1   2.1610497046926136E-002
 Born           2   5.1625951107074969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0092523512410780     
 Born           1   2.1610497046926167E-002
 Born           2   5.1625951108823665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6076684183877230     
 Born           1   2.2542308283815468E-002
 Born           2   5.5511284122791569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5020485688548146     
 Born           1   2.1610497046943872E-002
 Born           2   5.1625951100603041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0092523512435743     
 Born           1   2.1610497046922451E-002
 Born           2   5.1625951114649463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3057599370777626     
 Born           1   2.1610497046940610E-002
 Born           2   5.1625951107765369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5072040205200410     
 Born           1   2.2542308283823399E-002
 Born           2   5.5511284116275317E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.83345523683641     
 Born           1   1.6197479220864022E-002
 Born           2   3.0135283510213260E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8694250549418356     
 Born           1   2.2542308283812665E-002
 Born           2   5.5511284123434887E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5020485688547440     
 Born           1   2.1610497046944049E-002
 Born           2   5.1625951108454135E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3057599370783310     
 Born           1   2.1610497046928294E-002
 Born           2   5.1625951101938304E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0092523512435267     
 Born           1   2.1610497046944878E-002
 Born           2   5.1625951103122151E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5072040205201369     
 Born           1   2.2542308283816113E-002
 Born           2   5.5511284123408934E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6075880309577291     
 Born           1   2.1610497046926136E-002
 Born           2   5.1625951107074969E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0092523512410780     
 Born           1   2.1610497046926167E-002
 Born           2   5.1625951108823665E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6076684183877230     
 Born           1   2.2542308283815468E-002
 Born           2   5.5511284122791569E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5020485688548146     
 Born           1   2.1610497046943872E-002
 Born           2   5.1625951100603041E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0092523512435743     
 Born           1   2.1610497046922451E-002
 Born           2   5.1625951114649463E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3057599370777626     
 Born           1   2.1610497046940610E-002
 Born           2   5.1625951107765369E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5072040205200410     
 Born           1   2.2542308283823399E-002
 Born           2   5.5511284116275317E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.461701608012163     
 Born           1   1.7120857804345458E-002
 Born           2   3.2024633173963303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.400355543895897     
 Born           1   2.3938616053466231E-002
 Born           2   5.9212339241621375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5615944802051072     
 Born           1   2.2944728209689531E-002
 Born           2   5.5064791048836346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3577010915940577     
 Born           1   2.2944728209675254E-002
 Born           2   5.5064791036845192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1287464674395640     
 Born           1   2.2944728209697014E-002
 Born           2   5.5064791034916640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5671521277722649     
 Born           1   2.3938616053466352E-002
 Born           2   5.9212339239274802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7111715781061365     
 Born           1   2.2944728209681051E-002
 Born           2   5.5064791036028896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1287464674369598     
 Born           1   2.2944728209684066E-002
 Born           2   5.5064791033508105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7112586445333418     
 Born           1   2.3938616053468191E-002
 Born           2   5.9212339235944086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5615944802051986     
 Born           1   2.2944728209692056E-002
 Born           2   5.5064791034958131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1287464674396164     
 Born           1   2.2944728209684656E-002
 Born           2   5.5064791031147980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3577010915934349     
 Born           1   2.2944728209686932E-002
 Born           2   5.5064791048233604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5671521277721594     
 Born           1   2.3938616053467410E-002
 Born           2   5.9212339242307167E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.55665731969327     
 Born           1   1.7120857804345458E-002
 Born           2   3.2024633173963303E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.400355543895897     
 Born           1   2.3938616053466231E-002
 Born           2   5.9212339241621375E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5615944802051072     
 Born           1   2.2944728209689531E-002
 Born           2   5.5064791048836346E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3577010915940577     
 Born           1   2.2944728209675254E-002
 Born           2   5.5064791036845192E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1287464674395640     
 Born           1   2.2944728209697014E-002
 Born           2   5.5064791034916640E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5671521277722649     
 Born           1   2.3938616053466352E-002
 Born           2   5.9212339239274802E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7111715781061365     
 Born           1   2.2944728209681051E-002
 Born           2   5.5064791036028896E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1287464674369598     
 Born           1   2.2944728209684066E-002
 Born           2   5.5064791033508105E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7112586445333418     
 Born           1   2.3938616053468191E-002
 Born           2   5.9212339235944086E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5615944802051986     
 Born           1   2.2944728209692056E-002
 Born           2   5.5064791034958131E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1287464674396164     
 Born           1   2.2944728209684656E-002
 Born           2   5.5064791031147980E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3577010915934349     
 Born           1   2.2944728209686932E-002
 Born           2   5.5064791048233604E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5671521277721594     
 Born           1   2.3938616053467410E-002
 Born           2   5.9212339242307167E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.727590521285364     
 Born           1   1.7862053125388081E-002
 Born           2   3.3533330536603749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.754937555216051     
 Born           1   2.5069455634888244E-002
 Born           2   6.2196600531901509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6110696105373146     
 Born           1   2.4025514406524714E-002
 Born           2   5.7837825296010875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4008496498306158     
 Born           1   2.4025514406506927E-002
 Born           2   5.7837825295777256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2280220558294039     
 Born           1   2.4025514406521915E-002
 Born           2   5.7837825297556690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6169525015238779     
 Born           1   2.5069455634885534E-002
 Born           2   6.2196600537554092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7972270798159187     
 Born           1   2.4025514406511295E-002
 Born           2   5.7837825293378053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2280220558266945     
 Born           1   2.4025514406513994E-002
 Born           2   5.7837825283646823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7973195374266417     
 Born           1   2.5069455634886589E-002
 Born           2   6.2196600537951248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6110696105373838     
 Born           1   2.4025514406521127E-002
 Born           2   5.7837825288771488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2280220558294621     
 Born           1   2.4025514406510518E-002
 Born           2   5.7837825291183221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4008496498299452     
 Born           1   2.4025514406521203E-002
 Born           2   5.7837825293241531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6169525015237776     
 Born           1   2.5069455634887799E-002
 Born           2   6.2196600537635854E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.63199669765839     
 Born           1   1.7862053125388081E-002
 Born           2   3.3533330536603749E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.754937555216051     
 Born           1   2.5069455634888244E-002
 Born           2   6.2196600531901509E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6110696105373146     
 Born           1   2.4025514406524714E-002
 Born           2   5.7837825296010875E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4008496498306158     
 Born           1   2.4025514406506927E-002
 Born           2   5.7837825295777256E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2280220558294039     
 Born           1   2.4025514406521915E-002
 Born           2   5.7837825297556690E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6169525015238779     
 Born           1   2.5069455634885534E-002
 Born           2   6.2196600537554092E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7972270798159187     
 Born           1   2.4025514406511295E-002
 Born           2   5.7837825293378053E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2280220558266945     
 Born           1   2.4025514406513994E-002
 Born           2   5.7837825283646823E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7973195374266417     
 Born           1   2.5069455634886589E-002
 Born           2   6.2196600537951248E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6110696105373838     
 Born           1   2.4025514406521127E-002
 Born           2   5.7837825288771488E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2280220558294621     
 Born           1   2.4025514406510518E-002
 Born           2   5.7837825291183221E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4008496498299452     
 Born           1   2.4025514406521203E-002
 Born           2   5.7837825293241531E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6169525015237776     
 Born           1   2.5069455634887799E-002
 Born           2   6.2196600537635854E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.562634956009020     
 Born           1   1.8289202463725833E-002
 Born           2   3.4398996189983903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.651301405753777     
 Born           1   2.5727838197395912E-002
 Born           2   6.3927529725146939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6406152795264721     
 Born           1   2.4654866963524525E-002
 Born           2   5.9446334412194028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4266119223918479     
 Born           1   2.4654866963519581E-002
 Born           2   5.9446334404231939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2873017637749049     
 Born           1   2.4654866963532883E-002
 Born           2   5.9446334403449884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6466864908593510     
 Born           1   2.5727838197395794E-002
 Born           2   6.3927529727436137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8486117168268774     
 Born           1   2.4654866963516996E-002
 Born           2   5.9446334402960929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2873017637721373     
 Born           1   2.4654866963514769E-002
 Born           2   5.9446334406909403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8487072893571082     
 Born           1   2.5727838197392171E-002
 Born           2   6.3927529731756547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6406152795265658     
 Born           1   2.4654866963528824E-002
 Born           2   5.9446334407756863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2873017637749817     
 Born           1   2.4654866963517812E-002
 Born           2   5.9446334407912846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4266119223911751     
 Born           1   2.4654866963528185E-002
 Born           2   5.9446334405144200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6466864908592576     
 Born           1   2.5727838197391502E-002
 Born           2   6.3927529730300775E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.17401530165563     
 Born           1   1.8289202463725833E-002
 Born           2   3.4398996189983903E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.651301405753777     
 Born           1   2.5727838197395912E-002
 Born           2   6.3927529725146939E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6406152795264721     
 Born           1   2.4654866963524525E-002
 Born           2   5.9446334412194028E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4266119223918479     
 Born           1   2.4654866963519581E-002
 Born           2   5.9446334404231939E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2873017637749049     
 Born           1   2.4654866963532883E-002
 Born           2   5.9446334403449884E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6466864908593510     
 Born           1   2.5727838197395794E-002
 Born           2   6.3927529727436137E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8486117168268774     
 Born           1   2.4654866963516996E-002
 Born           2   5.9446334402960929E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2873017637721373     
 Born           1   2.4654866963514769E-002
 Born           2   5.9446334406909403E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8487072893571082     
 Born           1   2.5727838197392171E-002
 Born           2   6.3927529731756547E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6406152795265658     
 Born           1   2.4654866963528824E-002
 Born           2   5.9446334407756863E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2873017637749817     
 Born           1   2.4654866963517812E-002
 Born           2   5.9446334407912846E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4266119223911751     
 Born           1   2.4654866963528185E-002
 Born           2   5.9446334405144200E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6466864908592576     
 Born           1   2.5727838197391502E-002
 Born           2   6.3927529730300775E-005
 end RHOVAL
10.11.2023 12:15:24:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:24:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71333099
          p =  0.74861436
          d =  9.54845468
          ns   9.54845468
          -------------------
          TOT 11.00681300
   ==========================
      2   s =  0.71009366
          p =  0.70511732
          d =  9.54093611
          ns   9.54093611
          -------------------
          TOT 10.95236093
   ==========================
      3   s =  0.71008730
          p =  0.70511397
          d =  9.54093564
          ns   9.54093564
          -------------------
          TOT 10.95235108
   ==========================
      4   s =  0.71008730
          p =  0.70511397
          d =  9.54093564
          ns   9.54093564
          -------------------
          TOT 10.95235108
   ==========================
      5   s =  0.71008730
          p =  0.70511397
          d =  9.54093564
          ns   9.54093564
          -------------------
          TOT 10.95235108
   ==========================
      6   s =  0.71009366
          p =  0.70511732
          d =  9.54093611
          ns   9.54093611
          -------------------
          TOT 10.95236093
   ==========================
      7   s =  0.71008730
          p =  0.70511397
          d =  9.54093564
          ns   9.54093564
          -------------------
          TOT 10.95235108
   ==========================
      8   s =  0.71008730
          p =  0.70511397
          d =  9.54093564
          ns   9.54093564
          -------------------
          TOT 10.95235108
   ==========================
      9   s =  0.71009366
          p =  0.70511732
          d =  9.54093611
          ns   9.54093611
          -------------------
          TOT 10.95236093
   ==========================
     10   s =  0.71008730
          p =  0.70511397
          d =  9.54093564
          ns   9.54093564
          -------------------
          TOT 10.95235108
   ==========================
     11   s =  0.71008730
          p =  0.70511397
          d =  9.54093564
          ns   9.54093564
          -------------------
          TOT 10.95235108
   ==========================
     12   s =  0.71008730
          p =  0.70511397
          d =  9.54093564
          ns   9.54093564
          -------------------
          TOT 10.95235108
   ==========================
     13   s =  0.71009366
          p =  0.70511732
          d =  9.54093611
          ns   9.54093611
          -------------------
          TOT 10.95236093

############################################

10.11.2023 12:15:24:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:24:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:15:24:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:24:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006813
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =     0.006813

  Atom    2 charge in wigner seitz cell =   28.952361
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047639

  Atom    3 charge in wigner seitz cell =   28.952351
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047649

  Atom    4 charge in wigner seitz cell =   28.952351
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047649

  Atom    5 charge in wigner seitz cell =   28.952351
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047649

  Atom    6 charge in wigner seitz cell =   28.952361
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047639

  Atom    7 charge in wigner seitz cell =   28.952351
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047649

  Atom    8 charge in wigner seitz cell =   28.952351
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047649

  Atom    9 charge in wigner seitz cell =   28.952361
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047639

  Atom   10 charge in wigner seitz cell =   28.952351
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047649

  Atom   11 charge in wigner seitz cell =   28.952351
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047649

  Atom   12 charge in wigner seitz cell =   28.952351
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047649

  Atom   13 charge in wigner seitz cell =   28.952361
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.047639

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:15:24:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:24:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:24:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:24:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:15:24:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:24:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:24:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:24:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:15:25:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:25:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:25:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:25:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:25:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:25:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  4.9896D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.8753D-02
      rms-error for atom  2 :v+ + v- =  4.6277D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.8912D-02
      rms-error for atom  3 :v+ + v- =  4.6268D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.8912D-02
      rms-error for atom  4 :v+ + v- =  4.6268D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.8912D-02
      rms-error for atom  5 :v+ + v- =  4.6268D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.8912D-02
      rms-error for atom  6 :v+ + v- =  4.6277D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.8912D-02
      rms-error for atom  7 :v+ + v- =  4.6268D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.8912D-02
      rms-error for atom  8 :v+ + v- =  4.6268D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.8912D-02
      rms-error for atom  9 :v+ + v- =  4.6277D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.8912D-02
      rms-error for atom 10 :v+ + v- =  4.6268D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.8912D-02
      rms-error for atom 11 :v+ + v- =  4.6268D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.8912D-02
      rms-error for atom 12 :v+ + v- =  4.6268D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.8912D-02
      rms-error for atom 13 :v+ + v- =  4.6277D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.8912D-02
      ITERATION  12 average rms-error : v+ + v- =  1.9465D-02
10.11.2023 12:15:25:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:25:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.2351320378967201E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.6652394403828611E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   5.5678904953096332E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.2770844880296252E-018
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.1911600410563665E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.5787207461727667E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   3.9236306231965641E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.7714240301825851E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   4.4293557550264154E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.1881271434710806E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.1927068675407511E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.5288923805879695E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   7.0762592898925842E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.9662116275971958E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   6.6011263033474786E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.2118080160554587E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.3475872056188238E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   5.4226652466373711E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   9.7758474467496725E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.7840173073964693E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3505681888650037E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   4.0379626931129976E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   5.2772992178496880E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5721614133425831E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.7434859067898201E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2487526877535028E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.8712238133250525E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   7.1158975057232493E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2382118556213024E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   2.9263124459957176E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6232455388494504E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   6.5446805637556291E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6232455388473942E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.6396254082166602E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2382118556264475E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7336815586742077E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.8792368315782383E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5360550240871456E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.5329731546906821E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   6.6203097648188650E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.4191803893598027E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.8368621775484881E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   3.5348517017107906E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.7912390201915524E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   7.2692650351567284E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1245655673920570E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5714352809044760E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4116133441472483E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   4.7674517815731427E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   2.9845452878366225E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   9.0357809303983466E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7655835181903466E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.0487795567798591E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0692296591466699E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7833265614614533E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.5784414695287896E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   8.4092242111034312E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.8653889158174081E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.3341702314023833E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4306050935066953E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4991246971042646E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4370049699342880E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   7.5192448961168931E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   3.3870694757103278E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5714352804861290E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1245655673926788E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   5.5058792497259488E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4116133441473187E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7833265614620892E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   5.1864849222716527E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.0487795567802999E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7655835181899379E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   7.3884364935882120E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0692296591516019E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   9.3769342924923132E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.8810209181708082E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4370049699300851E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   3.6479882779267675E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4306050943910411E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   3.4351392290612708E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4991246971043603E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   9.2738192938301621E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.5213107405520425E-017
 cutting pot. ispin           1 iatom           5 ilm           5 rms   6.0678473399136595E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   3.5485354402563659E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1245655673929168E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5714352809046977E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4116133441471897E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   3.7345520093159029E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   4.2804362088364764E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   3.9503319988638050E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7655835181912465E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.0487795567803286E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0692296591467566E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7833265614619944E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.4014101499923719E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.0127856904318567E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   8.6143457963071221E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.5524755380682153E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4306050935066120E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4991246971042492E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4370049699342853E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   8.3746371877792708E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5721614133426454E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.5642243051284458E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2487526877544352E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   6.1226030993480403E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   2.1541300416577850E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2382118556212720E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.0447190833618454E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6232455388493387E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   1.0003316377794154E-016
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6232455388481678E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.4761153753664702E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2382118556267532E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7690291436891688E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   3.7741894524815806E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5360550240871464E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.4556514533558957E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   3.3478663266308335E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.1016803301645215E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   8.0033368926433494E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   5.5165110876372996E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.0849225283877705E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5714352804856389E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1245655673915051E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   7.5007695472471226E-018
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4116133441471669E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7833265614611286E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.2332017270401675E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.0487795567793669E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7655835181898295E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   4.9631348065118477E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0692296591515607E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   2.2733585982011738E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.5021829128558677E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4370049699300022E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.3671302814696428E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4306050943909740E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.8148886079986109E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4991246971043145E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.2494241273589917E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   7.4598815623683012E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.6589779600989534E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5714352804857793E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1245655673932556E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.9212142870869311E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4116133441480831E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7833265614621125E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.7424459800160922E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.0487795567800413E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7655835181896375E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   8.9167326336256101E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0692296591508419E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   9.4491249479739052E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.9798889726608530E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4370049699300623E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   3.1538536560898602E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4306050943907314E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   3.5386492967339350E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4991246971045424E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   7.7720642110670502E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   2.5511204725519614E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5721614133423510E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   7.0095239663601177E-018
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2487526877523980E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.8140908883689137E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   6.9737256034904885E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2382118556207229E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   5.2348863926932034E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6232455388488823E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.9178330509488120E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6232455388474614E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.2476127411744449E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2382118556266009E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7584778396503710E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   3.7083432068917204E-018
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5360550240871423E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   3.2297266317683065E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   7.2305647519068977E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.9857932026341274E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.7189444799946893E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   3.6115065215969910E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.9066398579299111E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   3.3586051126012478E-018
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1245655673922847E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5714352809044765E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4116133441454734E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   5.3089940103227758E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.9698784784800853E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.1334021035077208E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7655835181905906E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.0487795567803611E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0692296591468022E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7833265614615439E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.7031437972059920E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.1277705474998168E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.9985171634644023E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.0181292442373100E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4306050935067265E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4991246971038171E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4370049699342821E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   8.9064857187180511E-017
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.3065981001665014E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5714352804855202E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1245655673913642E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   4.9302050405133485E-018
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4116133441471377E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7833265614611595E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   6.8808279760102813E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.0487795567794406E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7655835181900355E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.3819564279210813E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0692296591510257E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.7097870492506754E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.2653416114110521E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4370049699299905E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.4133104044857277E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4306050943907802E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.0997144055181860E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4991246971042896E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.6953391249954007E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.1988354488692536E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   5.6298881145454830E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.3816537535432716E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1245655673934540E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5714352809043009E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4116133441474098E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.2406168412939591E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   3.2653080749213432E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   4.5034285516806371E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7655835181904930E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.0487795567802386E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0692296591466433E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7833265614619754E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.2165816802291922E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   7.9412961085785977E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.2328818357978773E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.8323640490045917E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4306050935064765E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4991246971043066E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4370049699342642E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.1043293561245522E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5721614133424703E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   6.3406950122320208E-018
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2487526877533402E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   3.4405667295779324E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.2830121343590513E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2382118556206080E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   6.4312679650996781E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6232455388487175E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.5500819158415924E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6232455388482068E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.5519581113776481E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2382118556269749E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7912910075003546E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   5.3668758948366497E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5360550240871250E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.9446648975151167E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   6.0441347956225113E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   6.1777455619010751E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.3288802983843714E-017
10.11.2023 12:15:25:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:25:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:25:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:25:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.88168705 p =  -428.90313370

       valence  contribution :  s =    -0.29164053 p =    -0.20788322
                                d =    -1.85697753
                                ns      0.00116032
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.14016172
                                   band energy per atom :   -2.3553409651

     coulomb  contribution :   0   1423.58796062  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00000398
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.58796460

     ex.-cor. contribution :   0   -130.10160828  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00180278
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09980550

     eff. pot. contribution     :  -2703.81449999
     total double counting contribution                 :  -1410.32634089

   Total contribution of atom  1 = -3309.46650261
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.84724545 p =  -428.83337404

       valence  contribution :  s =    -0.27750481 p =    -0.19078880
                                d =    -1.79634055
                                ns      0.00128363
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.94397003
                                   band energy per atom :   -2.2633505420

     coulomb  contribution :   0   1422.86158390  1     -0.00010349
                               2      0.00000401  3     -0.00000108
                               4      0.00000450
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86148785

     ex.-cor. contribution :   0   -130.06448000  1     -0.00007125
                               2     -0.00000545  3     -0.00000070
                               4      0.00187589
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06268152

     eff. pot. contribution     :  -2703.27073588
     total double counting contribution                 :  -1410.47192955

   Total contribution of atom  2 = -3309.41589958
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.84725323 p =  -428.83339016

       valence  contribution :  s =    -0.27750110 p =    -0.19079160
                                d =    -1.79635149
                                ns      0.00128354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.94400405
                                   band energy per atom :   -2.2633606539

     coulomb  contribution :   0   1422.86138981  1     -0.00010347
                               2      0.00000401  3     -0.00000108
                               4      0.00000451
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86129378

     ex.-cor. contribution :   0   -130.06447255  1     -0.00007122
                               2     -0.00000545  3     -0.00000070
                               4      0.00187572
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06267419

     eff. pot. contribution     :  -2703.27050191
     total double counting contribution                 :  -1410.47188232

   Total contribution of atom  3 = -3309.41588637
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.84725323 p =  -428.83339016

       valence  contribution :  s =    -0.27750110 p =    -0.19079160
                                d =    -1.79635149
                                ns      0.00128354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.94400405
                                   band energy per atom :   -2.2633606539

     coulomb  contribution :   0   1422.86138981  1     -0.00010347
                               2      0.00000401  3     -0.00000108
                               4      0.00000451
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86129378

     ex.-cor. contribution :   0   -130.06447255  1     -0.00007122
                               2     -0.00000545  3     -0.00000070
                               4      0.00187572
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06267419

     eff. pot. contribution     :  -2703.27050191
     total double counting contribution                 :  -1410.47188232

   Total contribution of atom  4 = -3309.41588637
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.84725323 p =  -428.83339016

       valence  contribution :  s =    -0.27750110 p =    -0.19079160
                                d =    -1.79635149
                                ns      0.00128354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.94400405
                                   band energy per atom :   -2.2633606539

     coulomb  contribution :   0   1422.86138981  1     -0.00010347
                               2      0.00000401  3     -0.00000108
                               4      0.00000451
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86129378

     ex.-cor. contribution :   0   -130.06447255  1     -0.00007122
                               2     -0.00000545  3     -0.00000070
                               4      0.00187572
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06267419

     eff. pot. contribution     :  -2703.27050191
     total double counting contribution                 :  -1410.47188232

   Total contribution of atom  5 = -3309.41588637
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.84724545 p =  -428.83337404

       valence  contribution :  s =    -0.27750481 p =    -0.19078880
                                d =    -1.79634055
                                ns      0.00128363
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.94397003
                                   band energy per atom :   -2.2633505420

     coulomb  contribution :   0   1422.86158390  1     -0.00010349
                               2      0.00000401  3     -0.00000108
                               4      0.00000450
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86148785

     ex.-cor. contribution :   0   -130.06448000  1     -0.00007125
                               2     -0.00000545  3     -0.00000070
                               4      0.00187589
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06268152

     eff. pot. contribution     :  -2703.27073588
     total double counting contribution                 :  -1410.47192955

   Total contribution of atom  6 = -3309.41589958
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.84725323 p =  -428.83339016

       valence  contribution :  s =    -0.27750110 p =    -0.19079160
                                d =    -1.79635149
                                ns      0.00128354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.94400405
                                   band energy per atom :   -2.2633606539

     coulomb  contribution :   0   1422.86138981  1     -0.00010347
                               2      0.00000401  3     -0.00000108
                               4      0.00000451
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86129378

     ex.-cor. contribution :   0   -130.06447255  1     -0.00007122
                               2     -0.00000545  3     -0.00000070
                               4      0.00187572
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06267419

     eff. pot. contribution     :  -2703.27050191
     total double counting contribution                 :  -1410.47188232

   Total contribution of atom  7 = -3309.41588637
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.84725323 p =  -428.83339016

       valence  contribution :  s =    -0.27750110 p =    -0.19079160
                                d =    -1.79635149
                                ns      0.00128354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.94400405
                                   band energy per atom :   -2.2633606539

     coulomb  contribution :   0   1422.86138981  1     -0.00010347
                               2      0.00000401  3     -0.00000108
                               4      0.00000451
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86129378

     ex.-cor. contribution :   0   -130.06447255  1     -0.00007122
                               2     -0.00000545  3     -0.00000070
                               4      0.00187572
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06267419

     eff. pot. contribution     :  -2703.27050191
     total double counting contribution                 :  -1410.47188232

   Total contribution of atom  8 = -3309.41588637
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.84724545 p =  -428.83337404

       valence  contribution :  s =    -0.27750481 p =    -0.19078880
                                d =    -1.79634055
                                ns      0.00128363
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.94397003
                                   band energy per atom :   -2.2633505420

     coulomb  contribution :   0   1422.86158390  1     -0.00010349
                               2      0.00000401  3     -0.00000108
                               4      0.00000450
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86148785

     ex.-cor. contribution :   0   -130.06448000  1     -0.00007125
                               2     -0.00000545  3     -0.00000070
                               4      0.00187589
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06268152

     eff. pot. contribution     :  -2703.27073588
     total double counting contribution                 :  -1410.47192955

   Total contribution of atom  9 = -3309.41589958
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.84725323 p =  -428.83339016

       valence  contribution :  s =    -0.27750110 p =    -0.19079160
                                d =    -1.79635149
                                ns      0.00128354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.94400405
                                   band energy per atom :   -2.2633606539

     coulomb  contribution :   0   1422.86138981  1     -0.00010347
                               2      0.00000401  3     -0.00000108
                               4      0.00000451
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86129378

     ex.-cor. contribution :   0   -130.06447255  1     -0.00007122
                               2     -0.00000545  3     -0.00000070
                               4      0.00187572
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06267419

     eff. pot. contribution     :  -2703.27050191
     total double counting contribution                 :  -1410.47188232

   Total contribution of atom 10 = -3309.41588637
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.84725323 p =  -428.83339016

       valence  contribution :  s =    -0.27750110 p =    -0.19079160
                                d =    -1.79635149
                                ns      0.00128354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.94400405
                                   band energy per atom :   -2.2633606539

     coulomb  contribution :   0   1422.86138981  1     -0.00010347
                               2      0.00000401  3     -0.00000108
                               4      0.00000451
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86129378

     ex.-cor. contribution :   0   -130.06447255  1     -0.00007122
                               2     -0.00000545  3     -0.00000070
                               4      0.00187572
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06267419

     eff. pot. contribution     :  -2703.27050191
     total double counting contribution                 :  -1410.47188232

   Total contribution of atom 11 = -3309.41588637
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.84725323 p =  -428.83339016

       valence  contribution :  s =    -0.27750110 p =    -0.19079160
                                d =    -1.79635149
                                ns      0.00128354
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.94400405
                                   band energy per atom :   -2.2633606539

     coulomb  contribution :   0   1422.86138981  1     -0.00010347
                               2      0.00000401  3     -0.00000108
                               4      0.00000451
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86129378

     ex.-cor. contribution :   0   -130.06447255  1     -0.00007122
                               2     -0.00000545  3     -0.00000070
                               4      0.00187572
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06267419

     eff. pot. contribution     :  -2703.27050191
     total double counting contribution                 :  -1410.47188232

   Total contribution of atom 12 = -3309.41588637
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.84724545 p =  -428.83337404

       valence  contribution :  s =    -0.27750481 p =    -0.19078880
                                d =    -1.79634055
                                ns      0.00128363
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.94397003
                                   band energy per atom :   -2.2633505420

     coulomb  contribution :   0   1422.86158390  1     -0.00010349
                               2      0.00000401  3     -0.00000108
                               4      0.00000450
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86148785

     ex.-cor. contribution :   0   -130.06448000  1     -0.00007125
                               2     -0.00000545  3     -0.00000070
                               4      0.00187589
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06268152

     eff. pot. contribution     :  -2703.27073588
     total double counting contribution                 :  -1410.47192955

   Total contribution of atom 13 = -3309.41589958
                                   sum of band energies :  -29.5156283640
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45719190
                                eV  :  -585354.94806157
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:15:25:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           13
10.11.2023 12:15:25:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.2385083997474     
 Born           1   1.8267410432755288E-002
 Born           2   2.3915343845257762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4541342763074843     
 Born           1   2.3128738078495213E-002
 Born           2   3.9548966382847105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8243016485188992     
 Born           1   2.2376079350624578E-002
 Born           2   3.7099808166330127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8240921209604699     
 Born           1   2.2376079350597475E-002
 Born           2   3.7099808159206648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6466262298320853     
 Born           1   2.2376079350635854E-002
 Born           2   3.7099808136726678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8242730353655716     
 Born           1   2.3128738078519458E-002
 Born           2   3.9548966377666157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6483651665159353     
 Born           1   2.2376079350621997E-002
 Born           2   3.7099808150972471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6481556389576673     
 Born           1   2.2376079350619933E-002
 Born           2   3.7099808137320299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6483651563250890     
 Born           1   2.3128738078519638E-002
 Born           2   3.9548966377221621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8243016485188792     
 Born           1   2.2376079350618160E-002
 Born           2   3.7099808140112167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6466262298320435     
 Born           1   2.2376079350607939E-002
 Born           2   3.7099808165143495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8240921209609033     
 Born           1   2.2376079350621931E-002
 Born           2   3.7099808167586826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8242730353654166     
 Born           1   2.3128738078507800E-002
 Born           2   3.9548966378922239E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.1232480003878     
 Born           1   1.8267410432755288E-002
 Born           2   2.3915343845257762E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8621922182568138     
 Born           1   2.3128738078495213E-002
 Born           2   3.9548966382847105E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8243016485188992     
 Born           1   2.2376079350624578E-002
 Born           2   3.7099808166330127E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8240921209604699     
 Born           1   2.2376079350597475E-002
 Born           2   3.7099808159206648E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6466262298320853     
 Born           1   2.2376079350635854E-002
 Born           2   3.7099808136726678E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8242730353655716     
 Born           1   2.3128738078519458E-002
 Born           2   3.9548966377666157E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6483651665159353     
 Born           1   2.2376079350621997E-002
 Born           2   3.7099808150972471E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6481556389576673     
 Born           1   2.2376079350619933E-002
 Born           2   3.7099808137320299E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6483651563250890     
 Born           1   2.3128738078519638E-002
 Born           2   3.9548966377221621E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8243016485188792     
 Born           1   2.2376079350618160E-002
 Born           2   3.7099808140112167E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6466262298320435     
 Born           1   2.2376079350607939E-002
 Born           2   3.7099808165143495E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8240921209609033     
 Born           1   2.2376079350621931E-002
 Born           2   3.7099808167586826E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8242730353654166     
 Born           1   2.3128738078507800E-002
 Born           2   3.9548966378922239E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.287864260390620     
 Born           1   1.8104374714385703E-002
 Born           2   2.3662775223198624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3805419916435584     
 Born           1   2.2922166499397750E-002
 Born           2   3.9135917665202796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8175789271591323     
 Born           1   2.2176795225564937E-002
 Born           2   3.6712601377796516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8173698126637885     
 Born           1   2.2176795225515904E-002
 Born           2   3.6712601379441041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6331853404315746     
 Born           1   2.2176795225513513E-002
 Born           2   3.6712601386209749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8175504023294775     
 Born           1   2.2922166499400917E-002
 Born           2   3.9135917668671721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6349202251221611     
 Born           1   2.2176795225540981E-002
 Born           2   3.6712601376773686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6347111106236891     
 Born           1   2.2176795225501846E-002
 Born           2   3.6712601385410183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6349202149689290     
 Born           1   2.2922166499402607E-002
 Born           2   3.9135917669806006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8175789271591136     
 Born           1   2.2176795225541009E-002
 Born           2   3.6712601367455490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6331853404315355     
 Born           1   2.2176795225546511E-002
 Born           2   3.6712601385972064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8173698126642259     
 Born           1   2.2176795225558984E-002
 Born           2   3.6712601365356089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8175504023293252     
 Born           1   2.2922166499406284E-002
 Born           2   3.9135917654526156E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.0806576992341     
 Born           1   1.8104374714385703E-002
 Born           2   2.3662775223198624E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7848748953177003     
 Born           1   2.2922166499397750E-002
 Born           2   3.9135917665202796E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8175789271591323     
 Born           1   2.2176795225564937E-002
 Born           2   3.6712601377796516E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8173698126637885     
 Born           1   2.2176795225515904E-002
 Born           2   3.6712601379441041E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6331853404315746     
 Born           1   2.2176795225513513E-002
 Born           2   3.6712601386209749E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8175504023294775     
 Born           1   2.2922166499400917E-002
 Born           2   3.9135917668671721E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6349202251221611     
 Born           1   2.2176795225540981E-002
 Born           2   3.6712601376773686E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6347111106236891     
 Born           1   2.2176795225501846E-002
 Born           2   3.6712601385410183E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6349202149689290     
 Born           1   2.2922166499402607E-002
 Born           2   3.9135917669806006E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8175789271591136     
 Born           1   2.2176795225541009E-002
 Born           2   3.6712601367455490E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6331853404315355     
 Born           1   2.2176795225546511E-002
 Born           2   3.6712601385972064E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8173698126642259     
 Born           1   2.2176795225558984E-002
 Born           2   3.6712601365356089E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8175504023293252     
 Born           1   2.2922166499406284E-002
 Born           2   3.9135917654526156E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.920868238055164     
 Born           1   1.7765193898468812E-002
 Born           2   2.3149394930029968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2285344173348562     
 Born           1   2.2490962749816008E-002
 Born           2   3.8287353840814506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8041255785283061     
 Born           1   2.1760967156022149E-002
 Born           2   3.5917967134823319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8039172914583510     
 Born           1   2.1760967156019176E-002
 Born           2   3.5917967141358693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6062877523917978     
 Born           1   2.1760967156030306E-002
 Born           2   3.5917967141540819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8040972264928725     
 Born           1   2.2490962749810189E-002
 Born           2   3.8287353832718863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6080145279506288     
 Born           1   2.1760967156012063E-002
 Born           2   3.5917967157278460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6078062408703300     
 Born           1   2.1760967156029362E-002
 Born           2   3.5917967133894612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6080145178742464     
 Born           1   2.2490962749811522E-002
 Born           2   3.8287353844915853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8041255785282879     
 Born           1   2.1760967156019478E-002
 Born           2   3.5917967138881284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6062877523917525     
 Born           1   2.1760967156021934E-002
 Born           2   3.5917967138041576E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8039172914587871     
 Born           1   2.1760967156031298E-002
 Born           2   3.5917967122254570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8040972264927198     
 Born           1   2.2490962749832814E-002
 Born           2   3.8287353829067656E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.4825412547975     
 Born           1   1.7765193898468812E-002
 Born           2   2.3149394930029968E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6252953653902003     
 Born           1   2.2490962749816008E-002
 Born           2   3.8287353840814506E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8041255785283061     
 Born           1   2.1760967156022149E-002
 Born           2   3.5917967134823319E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8039172914583510     
 Born           1   2.1760967156019176E-002
 Born           2   3.5917967141358693E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6062877523917978     
 Born           1   2.1760967156030306E-002
 Born           2   3.5917967141540819E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8040972264928725     
 Born           1   2.2490962749810189E-002
 Born           2   3.8287353832718863E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6080145279506288     
 Born           1   2.1760967156012063E-002
 Born           2   3.5917967157278460E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6078062408703300     
 Born           1   2.1760967156029362E-002
 Born           2   3.5917967133894612E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6080145178742464     
 Born           1   2.2490962749811522E-002
 Born           2   3.8287353844915853E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8041255785282879     
 Born           1   2.1760967156019478E-002
 Born           2   3.5917967138881284E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6062877523917525     
 Born           1   2.1760967156021934E-002
 Born           2   3.5917967138041576E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8039172914587871     
 Born           1   2.1760967156031298E-002
 Born           2   3.5917967122254570E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8040972264927198     
 Born           1   2.2490962749832814E-002
 Born           2   3.8287353829067656E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.718804110081685     
 Born           1   1.7643095171542188E-002
 Born           2   2.2969608529467224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1766906145814948     
 Born           1   2.2336019406958826E-002
 Born           2   3.7991031404828664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7974432800436078     
 Born           1   2.1611473483988789E-002
 Born           2   3.5640347898042146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7972353246213699     
 Born           1   2.1611473484006542E-002
 Born           2   3.5640347920028919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5929275653969190     
 Born           1   2.1611473484013630E-002
 Born           2   3.5640347911548147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7974150812204996     
 Born           1   2.2336019406961609E-002
 Born           2   3.7991031392831181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5946504157732564     
 Born           1   2.1611473483997688E-002
 Born           2   3.5640347881338527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5944424603378637     
 Born           1   2.1611473484002386E-002
 Born           2   3.5640347925192499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5946504057442015     
 Born           1   2.2336019406966015E-002
 Born           2   3.7991031394029902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7974432800435909     
 Born           1   2.1611473484006861E-002
 Born           2   3.5640347921863850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5929275653968791     
 Born           1   2.1611473483983838E-002
 Born           2   3.5640347896012397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7972353246218016     
 Born           1   2.1611473483999409E-002
 Born           2   3.5640347891656920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7974150812203438     
 Born           1   2.2336019406959871E-002
 Born           2   3.7991031405988374E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.6539651323096     
 Born           1   1.7643095171542188E-002
 Born           2   2.2969608529467224E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5706027602743147     
 Born           1   2.2336019406958826E-002
 Born           2   3.7991031404828664E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7974432800436078     
 Born           1   2.1611473483988789E-002
 Born           2   3.5640347898042146E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7972353246213699     
 Born           1   2.1611473484006542E-002
 Born           2   3.5640347920028919E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5929275653969190     
 Born           1   2.1611473484013630E-002
 Born           2   3.5640347911548147E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7974150812204996     
 Born           1   2.2336019406961609E-002
 Born           2   3.7991031392831181E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5946504157732564     
 Born           1   2.1611473483997688E-002
 Born           2   3.5640347881338527E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5944424603378637     
 Born           1   2.1611473484002386E-002
 Born           2   3.5640347925192499E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5946504057442015     
 Born           1   2.2336019406966015E-002
 Born           2   3.7991031394029902E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7974432800435909     
 Born           1   2.1611473484006861E-002
 Born           2   3.5640347921863850E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5929275653968791     
 Born           1   2.1611473483983838E-002
 Born           2   3.5640347896012397E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7972353246218016     
 Born           1   2.1611473483999409E-002
 Born           2   3.5640347891656920E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7974150812203438     
 Born           1   2.2336019406959871E-002
 Born           2   3.7991031405988374E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7974432800434115     
 Born           1   1.7661466751328691E-002
 Born           2   2.3015901292634918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1913877448545573     
 Born           1   2.2361670687570615E-002
 Born           2   3.8075538895765486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7891552902351271     
 Born           1   2.1635805563774875E-002
 Born           2   3.5718595024803971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7889475073676135     
 Born           1   2.1635805563728176E-002
 Born           2   3.5718595022322300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5763567074938294     
 Born           1   2.1635805563741877E-002
 Born           2   3.5718595035788328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7891274802861581     
 Born           1   2.2361670687573790E-002
 Born           2   3.8075538903669747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5780749975037169     
 Born           1   2.1635805563732218E-002
 Born           2   3.5718595038845162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5778672146230877     
 Born           1   2.1635805563734269E-002
 Born           2   3.5718595036669981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5780749875564855     
 Born           1   2.2361670687566212E-002
 Born           2   3.8075538904146850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7891552902351084     
 Born           1   2.1635805563742835E-002
 Born           2   3.5718595027796660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5763567074937859     
 Born           1   2.1635805563747522E-002
 Born           2   3.5718595035916786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7889475073680443     
 Born           1   2.1635805563775080E-002
 Born           2   3.5718595020738938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7891274802860080     
 Born           1   2.2361670687554305E-002
 Born           2   3.8075538937277602E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.8812809253754     
 Born           1   1.7661466751328691E-002
 Born           2   2.3015901292634918E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5847024655575170     
 Born           1   2.2361670687570615E-002
 Born           2   3.8075538895765486E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7891552902351271     
 Born           1   2.1635805563774875E-002
 Born           2   3.5718595024803971E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7889475073676135     
 Born           1   2.1635805563728176E-002
 Born           2   3.5718595022322300E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5763567074938294     
 Born           1   2.1635805563741877E-002
 Born           2   3.5718595035788328E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7891274802861581     
 Born           1   2.2361670687573790E-002
 Born           2   3.8075538903669747E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5780749975037169     
 Born           1   2.1635805563732218E-002
 Born           2   3.5718595038845162E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5778672146230877     
 Born           1   2.1635805563734269E-002
 Born           2   3.5718595036669981E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5780749875564855     
 Born           1   2.2361670687566212E-002
 Born           2   3.8075538904146850E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7891552902351084     
 Born           1   2.1635805563742835E-002
 Born           2   3.5718595027796660E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5763567074937859     
 Born           1   2.1635805563747522E-002
 Born           2   3.5718595035916786E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7889475073680443     
 Born           1   2.1635805563775080E-002
 Born           2   3.5718595020738938E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7891274802860080     
 Born           1   2.2361670687554305E-002
 Born           2   3.8075538937277602E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.8144205833507314     
 Born           1   1.7695528226085548E-002
 Born           2   2.3100679723212258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2182543120941602     
 Born           1   2.2409107434637230E-002
 Born           2   3.8230096139455797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7744202960904727     
 Born           1   2.1680823417336077E-002
 Born           2   3.5861723824852514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7742128223449112     
 Born           1   2.1680823417307333E-002
 Born           2   3.5861723853812584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5468958285716816     
 Born           1   2.1680823417321374E-002
 Born           2   3.5861723855985285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7743931759536196     
 Born           1   2.2409107434634250E-002
 Born           2   3.8230096141445281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5486060080040520     
 Born           1   2.1680823417302694E-002
 Born           2   3.5861723865965142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5483985342454281     
 Born           1   2.1680823417313280E-002
 Born           2   3.5861723853224018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5486059982019169     
 Born           1   2.2409107434632869E-002
 Born           2   3.8230096138935468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7744202960904585     
 Born           1   2.1680823417318629E-002
 Born           2   3.5861723838515813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5468958285716479     
 Born           1   2.1680823417310823E-002
 Born           2   3.5861723850837425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7742128223453375     
 Born           1   2.1680823417338582E-002
 Born           2   3.5861723828837825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7743931759534668     
 Born           1   2.2409107434651788E-002
 Born           2   3.8230096138800437E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.9669498429080     
 Born           1   1.7695528226085548E-002
 Born           2   2.3100679723212258E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6104959598438251     
 Born           1   2.2409107434637230E-002
 Born           2   3.8230096139455797E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7744202960904727     
 Born           1   2.1680823417336077E-002
 Born           2   3.5861723824852514E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7742128223449112     
 Born           1   2.1680823417307333E-002
 Born           2   3.5861723853812584E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5468958285716816     
 Born           1   2.1680823417321374E-002
 Born           2   3.5861723855985285E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7743931759536196     
 Born           1   2.2409107434634250E-002
 Born           2   3.8230096141445281E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5486060080040520     
 Born           1   2.1680823417302694E-002
 Born           2   3.5861723865965142E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5483985342454281     
 Born           1   2.1680823417313280E-002
 Born           2   3.5861723853224018E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5486059982019169     
 Born           1   2.2409107434632869E-002
 Born           2   3.8230096138935468E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7744202960904585     
 Born           1   2.1680823417318629E-002
 Born           2   3.5861723838515813E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5468958285716479     
 Born           1   2.1680823417310823E-002
 Born           2   3.5861723850837425E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7742128223453375     
 Born           1   2.1680823417338582E-002
 Born           2   3.5861723828837825E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7743931759534668     
 Born           1   2.2409107434651788E-002
 Born           2   3.8230096138800437E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.6200873146396662     
 Born           1   1.7747024189826262E-002
 Born           2   2.3226545790105423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2580333422775940     
 Born           1   2.2480557599929021E-002
 Born           2   3.8459100258198010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7535303148248720     
 Born           1   2.1748675787252314E-002
 Born           2   3.6073842259704247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7533232844098663     
 Born           1   2.1748675787241392E-002
 Born           2   3.6073842293342060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5051287883357052     
 Born           1   2.1748675787248938E-002
 Born           2   3.6073842284930142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7535041692619906     
 Born           1   2.2480557599923508E-002
 Born           2   3.8459100245913559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5068274631734386     
 Born           1   2.1748675787241031E-002
 Born           2   3.6073842278887782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5066204327454686     
 Born           1   2.1748675787233798E-002
 Born           2   3.6073842287481940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5068274535762169     
 Born           1   2.2480557599919380E-002
 Born           2   3.8459100253464187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7535303148248520     
 Born           1   2.1748675787273061E-002
 Born           2   3.6073842265481893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5051287883356661     
 Born           1   2.1748675787244383E-002
 Born           2   3.6073842268540928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7533232844102935     
 Born           1   2.1748675787247280E-002
 Born           2   3.6073842265262247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7535041692618396     
 Born           1   2.2480557599907369E-002
 Born           2   3.8459100258653165E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.0343881643350     
 Born           1   1.7747024189826262E-002
 Born           2   2.3226545790105423E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6487277448735824     
 Born           1   2.2480557599929021E-002
 Born           2   3.8459100258198010E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7535303148248720     
 Born           1   2.1748675787252314E-002
 Born           2   3.6073842259704247E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7533232844098663     
 Born           1   2.1748675787241392E-002
 Born           2   3.6073842293342060E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5051287883357052     
 Born           1   2.1748675787248938E-002
 Born           2   3.6073842284930142E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7535041692619906     
 Born           1   2.2480557599923508E-002
 Born           2   3.8459100245913559E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5068274631734386     
 Born           1   2.1748675787241031E-002
 Born           2   3.6073842278887782E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5066204327454686     
 Born           1   2.1748675787233798E-002
 Born           2   3.6073842287481940E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5068274535762169     
 Born           1   2.2480557599919380E-002
 Born           2   3.8459100253464187E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7535303148248520     
 Born           1   2.1748675787273061E-002
 Born           2   3.6073842265481893E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5051287883356661     
 Born           1   2.1748675787244383E-002
 Born           2   3.6073842268540928E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7533232844102935     
 Born           1   2.1748675787247280E-002
 Born           2   3.6073842265262247E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7535041692618396     
 Born           1   2.2480557599907369E-002
 Born           2   3.8459100258653165E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.3317857664233674     
 Born           1   1.7818480515872225E-002
 Born           2   2.3397284084291962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3118073846854852     
 Born           1   2.2579248355248407E-002
 Born           2   3.8768951391836215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7268985758086379     
 Born           1   2.1842474747860812E-002
 Born           2   3.6360928649755216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7266921191023745     
 Born           1   2.1842474747856909E-002
 Born           2   3.6360928644635904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4518817975041296     
 Born           1   2.1842474747865916E-002
 Born           2   3.6360928631163873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7268736670141029     
 Born           1   2.2579248355255436E-002
 Born           2   3.8768951392275602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4535657953594177     
 Born           1   2.1842474747843177E-002
 Born           2   3.6360928630480500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4533593386402863     
 Born           1   2.1842474747854734E-002
 Born           2   3.6360928639436369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4535657860220752     
 Born           1   2.2579248355251089E-002
 Born           2   3.8768951393708775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7268985758086211     
 Born           1   2.1842474747850213E-002
 Born           2   3.6360928646346308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4518817975040914     
 Born           1   2.1842474747830000E-002
 Born           2   3.6360928647922447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7266921191027920     
 Born           1   2.1842474747862238E-002
 Born           2   3.6360928643218276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7268736670139528     
 Born           1   2.2579248355265858E-002
 Born           2   3.8768951392087011E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.2585611526899     
 Born           1   1.7818480515872225E-002
 Born           2   2.3397284084291962E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7004798262394356     
 Born           1   2.2579248355248407E-002
 Born           2   3.8768951391836215E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7268985758086379     
 Born           1   2.1842474747860812E-002
 Born           2   3.6360928649755216E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7266921191023745     
 Born           1   2.1842474747856909E-002
 Born           2   3.6360928644635904E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4518817975041296     
 Born           1   2.1842474747865916E-002
 Born           2   3.6360928631163873E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7268736670141029     
 Born           1   2.2579248355255436E-002
 Born           2   3.8768951392275602E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4535657953594177     
 Born           1   2.1842474747843177E-002
 Born           2   3.6360928630480500E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4533593386402863     
 Born           1   2.1842474747854734E-002
 Born           2   3.6360928639436369E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4535657860220752     
 Born           1   2.2579248355251089E-002
 Born           2   3.8768951393708775E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7268985758086211     
 Born           1   2.1842474747850213E-002
 Born           2   3.6360928646346308E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4518817975040914     
 Born           1   2.1842474747830000E-002
 Born           2   3.6360928647922447E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7266921191027920     
 Born           1   2.1842474747862238E-002
 Born           2   3.6360928643218276E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7268736670139528     
 Born           1   2.2579248355265858E-002
 Born           2   3.8768951392087011E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.818614085925541     
 Born           1   1.7913225199036563E-002
 Born           2   2.3617929183591382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3810168022971272     
 Born           1   2.2709436456592673E-002
 Born           2   3.9168176876175444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6950425241972935     
 Born           1   2.1966324221692379E-002
 Born           2   3.6730946559894935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6948367660878341     
 Born           1   2.1966324221690366E-002
 Born           2   3.6730946557265670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3881894347203625     
 Born           1   2.1966324221719461E-002
 Born           2   3.6730946543077515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6950190865502366     
 Born           1   2.2709436456590675E-002
 Born           2   3.9168176880746373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3898558615736238     
 Born           1   2.1966324221711287E-002
 Born           2   3.6730946546617022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3896501034514142     
 Born           1   2.1966324221707179E-002
 Born           2   3.6730946543539914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3898558525451721     
 Born           1   2.2709436456592656E-002
 Born           2   3.9168176873692974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6950425241972811     
 Born           1   2.1966324221675548E-002
 Born           2   3.6730946559901914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3881894347203243     
 Born           1   2.1966324221674251E-002
 Born           2   3.6730946549489311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6948367660882417     
 Born           1   2.1966324221699772E-002
 Born           2   3.6730946559112954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6950190865500923     
 Born           1   2.2709436456541283E-002
 Born           2   3.9168176906114820E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.8600561289300     
 Born           1   1.7913225199036563E-002
 Born           2   2.3617929183591382E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7671860745741963     
 Born           1   2.2709436456592673E-002
 Born           2   3.9168176876175444E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6950425241972935     
 Born           1   2.1966324221692379E-002
 Born           2   3.6730946559894935E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6948367660878341     
 Born           1   2.1966324221690366E-002
 Born           2   3.6730946557265670E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3881894347203625     
 Born           1   2.1966324221719461E-002
 Born           2   3.6730946543077515E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6950190865502366     
 Born           1   2.2709436456590675E-002
 Born           2   3.9168176880746373E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3898558615736238     
 Born           1   2.1966324221711287E-002
 Born           2   3.6730946546617022E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3896501034514142     
 Born           1   2.1966324221707179E-002
 Born           2   3.6730946543539914E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3898558525451721     
 Born           1   2.2709436456592656E-002
 Born           2   3.9168176873692974E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6950425241972811     
 Born           1   2.1966324221675548E-002
 Born           2   3.6730946559901914E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3881894347203243     
 Born           1   2.1966324221674251E-002
 Born           2   3.6730946549489311E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6948367660882417     
 Born           1   2.1966324221699772E-002
 Born           2   3.6730946559112954E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6950190865500923     
 Born           1   2.2709436456541283E-002
 Born           2   3.9168176906114820E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.025631816679576     
 Born           1   1.8035404862788592E-002
 Born           2   2.3894831249753873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4674679441447287     
 Born           1   2.2876433748393130E-002
 Born           2   3.9667554668009451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6585641478181943     
 Born           1   2.2125343714595878E-002
 Born           2   3.7193958326999917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6583592059287997     
 Born           1   2.2125343714559043E-002
 Born           2   3.7193958341343011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3152553116458838     
 Born           1   2.2125343714567633E-002
 Born           2   3.7193958341233459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6585423838714863     
 Born           1   2.2876433748393866E-002
 Born           2   3.9667554673545902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3169015983865302     
 Born           1   2.2125343714575266E-002
 Born           2   3.7193958333691172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3166966564845248     
 Born           1   2.2125343714553596E-002
 Born           2   3.7193958352483622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3169015897091496     
 Born           1   2.2876433748399674E-002
 Born           2   3.9667554668442935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6585641478181747     
 Born           1   2.2125343714587214E-002
 Born           2   3.7193958329400795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3152553116458439     
 Born           1   2.2125343714579214E-002
 Born           2   3.7193958331333460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6583592059291989     
 Born           1   2.2125343714593956E-002
 Born           2   3.7193958324764733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6585423838713429     
 Born           1   2.2876433748394053E-002
 Born           2   3.9667554684041223E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.0985852902224     
 Born           1   1.8035404862788592E-002
 Born           2   2.3894831249753873E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8506346465705859     
 Born           1   2.2876433748393130E-002
 Born           2   3.9667554668009451E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6585641478181943     
 Born           1   2.2125343714595878E-002
 Born           2   3.7193958326999917E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6583592059287997     
 Born           1   2.2125343714559043E-002
 Born           2   3.7193958341343011E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3152553116458838     
 Born           1   2.2125343714567633E-002
 Born           2   3.7193958341233459E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6585423838714863     
 Born           1   2.2876433748393866E-002
 Born           2   3.9667554673545902E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3169015983865302     
 Born           1   2.2125343714575266E-002
 Born           2   3.7193958333691172E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3166966564845248     
 Born           1   2.2125343714553596E-002
 Born           2   3.7193958352483622E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3169015897091496     
 Born           1   2.2876433748399674E-002
 Born           2   3.9667554668442935E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6585641478181747     
 Born           1   2.2125343714587214E-002
 Born           2   3.7193958329400795E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3152553116458439     
 Born           1   2.2125343714579214E-002
 Born           2   3.7193958331333460E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6583592059291989     
 Born           1   2.2125343714593956E-002
 Born           2   3.7193958324764733E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6585423838713429     
 Born           1   2.2876433748394053E-002
 Born           2   3.9667554684041223E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.926642731096591     
 Born           1   1.8189995659258964E-002
 Born           2   2.4235723528280939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5733203581700383     
 Born           1   2.3086627196691027E-002
 Born           2   4.0280243560795454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6181243780527237     
 Born           1   2.2325686560769685E-002
 Born           2   3.7762244876002182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6179203611540491     
 Born           1   2.2325686560731646E-002
 Born           2   3.7762244888772931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2344008899579926     
 Born           1   2.2325686560739501E-002
 Born           2   3.7762244892800058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6181044558773503     
 Born           1   2.3086627196695495E-002
 Born           2   4.0280243563229014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2360248252337707     
 Born           1   2.2325686560740212E-002
 Born           2   3.7762244866522250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2358208083226119     
 Born           1   2.2325686560747262E-002
 Born           2   3.7762244881818404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2360248169422494     
 Born           1   2.3086627196692515E-002
 Born           2   4.0280243563409357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6181243780527081     
 Born           1   2.2325686560743855E-002
 Born           2   3.7762244888807111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2344008899579562     
 Born           1   2.2325686560761736E-002
 Born           2   3.7762244865750115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6179203611544337     
 Born           1   2.2325686560779996E-002
 Born           2   3.7762244870894688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6181044558772064     
 Born           1   2.3086627196700984E-002
 Born           2   4.0280243578343158E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.2652203978744     
 Born           1   1.8189995659258964E-002
 Born           2   2.4235723528280939E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9529465909345296     
 Born           1   2.3086627196691027E-002
 Born           2   4.0280243560795454E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6181243780527237     
 Born           1   2.2325686560769685E-002
 Born           2   3.7762244876002182E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6179203611540491     
 Born           1   2.2325686560731646E-002
 Born           2   3.7762244888772931E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2344008899579926     
 Born           1   2.2325686560739501E-002
 Born           2   3.7762244892800058E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6181044558773503     
 Born           1   2.3086627196695495E-002
 Born           2   4.0280243563229014E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2360248252337707     
 Born           1   2.2325686560740212E-002
 Born           2   3.7762244866522250E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2358208083226119     
 Born           1   2.2325686560747262E-002
 Born           2   3.7762244881818404E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2360248169422494     
 Born           1   2.3086627196692515E-002
 Born           2   4.0280243563409357E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6181243780527081     
 Born           1   2.2325686560743855E-002
 Born           2   3.7762244888807111E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2344008899579562     
 Born           1   2.2325686560761736E-002
 Born           2   3.7762244865750115E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6179203611544337     
 Born           1   2.2325686560779996E-002
 Born           2   3.7762244870894688E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6181044558772064     
 Born           1   2.3086627196700984E-002
 Born           2   4.0280243578343158E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.519707920625908     
 Born           1   1.8382797285382464E-002
 Born           2   2.4649775827337274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7010247630118611     
 Born           1   2.3347479873453123E-002
 Born           2   4.1021896293844982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5783322777919357     
 Born           1   2.2574539567289099E-002
 Born           2   3.8450408560790179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5742062643061034     
 Born           1   2.2574539567274319E-002
 Born           2   3.8450408551628935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1614198524746469     
 Born           1   2.2574539567276623E-002
 Born           2   3.8450408569669998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5830875911329811     
 Born           1   2.3347479873455892E-002
 Born           2   4.1021896288112792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1485975811428037     
 Born           1   2.2574539567274350E-002
 Born           2   3.8450408566370358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1614198524713659     
 Born           1   2.2574539567263744E-002
 Born           2   3.8450408564258793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1485975732643361     
 Born           1   2.3347479873453286E-002
 Born           2   4.1021896287419052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5783322777921467     
 Born           1   2.2574539567284647E-002
 Born           2   3.8450408557199342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1614198524746273     
 Born           1   2.2574539567278049E-002
 Born           2   3.8450408563644287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5742062643064783     
 Born           1   2.2574539567292707E-002
 Born           2   3.8450408558236151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5830875911327391     
 Born           1   2.3347479873444460E-002
 Born           2   4.1021896298840241E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.6731767453800     
 Born           1   1.8382797285382464E-002
 Born           2   2.4649775827337274E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0765010115038587     
 Born           1   2.3347479873453123E-002
 Born           2   4.1021896293844982E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5783322777919357     
 Born           1   2.2574539567289099E-002
 Born           2   3.8450408560790179E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5742062643061034     
 Born           1   2.2574539567274319E-002
 Born           2   3.8450408551628935E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1614198524746469     
 Born           1   2.2574539567276623E-002
 Born           2   3.8450408569669998E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5830875911329811     
 Born           1   2.3347479873455892E-002
 Born           2   4.1021896288112792E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1485975811428037     
 Born           1   2.2574539567274350E-002
 Born           2   3.8450408566370358E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1614198524713659     
 Born           1   2.2574539567263744E-002
 Born           2   3.8450408564258793E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1485975732643361     
 Born           1   2.3347479873453286E-002
 Born           2   4.1021896287419052E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5783322777921467     
 Born           1   2.2574539567284647E-002
 Born           2   3.8450408557199342E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1614198524746273     
 Born           1   2.2574539567278049E-002
 Born           2   3.8450408563644287E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5742062643064783     
 Born           1   2.2574539567292707E-002
 Born           2   3.8450408558236151E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5830875911327391     
 Born           1   2.3347479873444460E-002
 Born           2   4.1021896298840241E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.830508028153588     
 Born           1   1.8620388623427676E-002
 Born           2   2.5147602509157154E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8531576644944190     
 Born           1   2.3667486812081653E-002
 Born           2   4.1910703631691524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5899689379166841     
 Born           1   2.2880078898649642E-002
 Born           2   3.9275411574508760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5278821142730350     
 Born           1   2.2880078898644730E-002
 Born           2   3.9275411557926274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1847726899991571     
 Born           1   2.2880078898666788E-002
 Born           2   3.9275411562923863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5948037705554925     
 Born           1   2.3667486812083038E-002
 Born           2   4.1910703619260136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0559502369918556     
 Born           1   2.2880078898645132E-002
 Born           2   3.9275411569874446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1847726899958406     
 Born           1   2.2880078898652755E-002
 Born           2   3.9275411563312177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0559502295461147     
 Born           1   2.3667486812078035E-002
 Born           2   4.1910703621209681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5899689379168955     
 Born           1   2.2880078898656325E-002
 Born           2   3.9275411576852216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1847726899991295     
 Born           1   2.2880078898642606E-002
 Born           2   3.9275411558221516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5278821142733992     
 Born           1   2.2880078898655214E-002
 Born           2   3.9275411576199038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5948037705552465     
 Born           1   2.3667486812069066E-002
 Born           2   4.1910703634090538E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.6467197598546     
 Born           1   1.8620388623427676E-002
 Born           2   2.5147602509157154E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2237507673930663     
 Born           1   2.3667486812081653E-002
 Born           2   4.1910703631691524E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5899689379166841     
 Born           1   2.2880078898649642E-002
 Born           2   3.9275411574508760E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5278821142730350     
 Born           1   2.2880078898644730E-002
 Born           2   3.9275411557926274E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1847726899991571     
 Born           1   2.2880078898666788E-002
 Born           2   3.9275411562923863E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5948037705554925     
 Born           1   2.3667486812083038E-002
 Born           2   4.1910703619260136E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0559502369918556     
 Born           1   2.2880078898645132E-002
 Born           2   3.9275411569874446E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1847726899958406     
 Born           1   2.2880078898652755E-002
 Born           2   3.9275411563312177E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0559502295461147     
 Born           1   2.3667486812078035E-002
 Born           2   4.1910703621209681E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5899689379168955     
 Born           1   2.2880078898656325E-002
 Born           2   3.9275411576852216E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1847726899991295     
 Born           1   2.2880078898642606E-002
 Born           2   3.9275411558221516E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5278821142733992     
 Born           1   2.2880078898655214E-002
 Born           2   3.9275411576199038E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5948037705552465     
 Born           1   2.3667486812069066E-002
 Born           2   4.1910703634090538E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.918929077625496     
 Born           1   1.8910006688292437E-002
 Born           2   2.5741166603942119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0320538081948003     
 Born           1   2.4056039117140791E-002
 Born           2   4.2967277087958288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6059565501106179     
 Born           1   2.3251337266066728E-002
 Born           2   4.0256462439487781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4795279165748734     
 Born           1   2.3251337266048940E-002
 Born           2   4.0256462443961483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2168433288401568     
 Born           1   2.3251337266058002E-002
 Born           2   4.0256462451901001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6108867997333132     
 Born           1   2.4056039117141621E-002
 Born           2   4.2967277079737860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9592427739320293     
 Born           1   2.3251337266056500E-002
 Born           2   4.0256462454499549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2168433288368075     
 Born           1   2.3251337266044132E-002
 Born           2   4.0256462446914220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9592427669316050     
 Born           1   2.4056039117142179E-002
 Born           2   4.2967277085501642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6059565501108337     
 Born           1   2.3251337266076342E-002
 Born           2   4.0256462451923092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2168433288401319     
 Born           1   2.3251337266051018E-002
 Born           2   4.0256462438219162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4795279165752202     
 Born           1   2.3251337266066936E-002
 Born           2   4.0256462441737270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6108867997330631     
 Born           1   2.4056039117182605E-002
 Born           2   4.2967277071931544E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.50728845024571     
 Born           1   1.8910006688292437E-002
 Born           2   2.5741166603942119E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3968275061566500     
 Born           1   2.4056039117140791E-002
 Born           2   4.2967277087958288E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6059565501106179     
 Born           1   2.3251337266066728E-002
 Born           2   4.0256462439487781E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4795279165748734     
 Born           1   2.3251337266048940E-002
 Born           2   4.0256462443961483E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2168433288401568     
 Born           1   2.3251337266058002E-002
 Born           2   4.0256462451901001E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6108867997333132     
 Born           1   2.4056039117141621E-002
 Born           2   4.2967277079737860E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9592427739320293     
 Born           1   2.3251337266056500E-002
 Born           2   4.0256462454499549E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2168433288368075     
 Born           1   2.3251337266044132E-002
 Born           2   4.0256462446914220E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9592427669316050     
 Born           1   2.4056039117142179E-002
 Born           2   4.2967277085501642E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6059565501108337     
 Born           1   2.3251337266076342E-002
 Born           2   4.0256462451923092E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2168433288401319     
 Born           1   2.3251337266051018E-002
 Born           2   4.0256462438219162E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4795279165752202     
 Born           1   2.3251337266066936E-002
 Born           2   4.0256462441737270E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6108867997330631     
 Born           1   2.4056039117182605E-002
 Born           2   4.2967277071931544E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.886645589116402     
 Born           1   1.9259283056893242E-002
 Born           2   2.6443478971112847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2390668639216180     
 Born           1   2.4523116125199473E-002
 Born           2   4.4214204883698901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6271051756613719     
 Born           1   2.3697905152363773E-002
 Born           2   4.1414597553223794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4295467554612618     
 Born           1   2.3697905152368193E-002
 Born           2   4.1414597546362157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2592540755984372     
 Born           1   2.3697905152369029E-002
 Born           2   4.1414597550756564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6321489241123572     
 Born           1   2.4523116125190883E-002
 Born           2   4.4214204885463054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8592813227141107     
 Born           1   2.3697905152357313E-002
 Born           2   4.1414597547675661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2592540755950399     
 Born           1   2.3697905152366559E-002
 Born           2   4.1414597550373359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8592813161653154     
 Born           1   2.4523116125197093E-002
 Born           2   4.4214204882732417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6271051756615869     
 Born           1   2.3697905152366409E-002
 Born           2   4.1414597567266835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2592540755984123     
 Born           1   2.3697905152353538E-002
 Born           2   4.1414597553902884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4295467554615984     
 Born           1   2.3697905152360574E-002
 Born           2   4.1414597563606087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6321489241121112     
 Born           1   2.4523116125204119E-002
 Born           2   4.4214204885837009E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.55520528343197     
 Born           1   1.9259283056893242E-002
 Born           2   2.6443478971112847E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5967643364918116     
 Born           1   2.4523116125199473E-002
 Born           2   4.4214204883698901E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6271051756613719     
 Born           1   2.3697905152363773E-002
 Born           2   4.1414597553223794E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4295467554612618     
 Born           1   2.3697905152368193E-002
 Born           2   4.1414597546362157E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2592540755984372     
 Born           1   2.3697905152369029E-002
 Born           2   4.1414597550756564E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6321489241123572     
 Born           1   2.4523116125190883E-002
 Born           2   4.4214204885463054E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8592813227141107     
 Born           1   2.3697905152357313E-002
 Born           2   4.1414597547675661E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2592540755950399     
 Born           1   2.3697905152366559E-002
 Born           2   4.1414597550373359E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8592813161653154     
 Born           1   2.4523116125197093E-002
 Born           2   4.4214204882732417E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6271051756615869     
 Born           1   2.3697905152366409E-002
 Born           2   4.1414597567266835E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2592540755984123     
 Born           1   2.3697905152353538E-002
 Born           2   4.1414597553902884E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4295467554615984     
 Born           1   2.3697905152360574E-002
 Born           2   4.1414597563606087E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6321489241121112     
 Born           1   2.4523116125204119E-002
 Born           2   4.4214204885837009E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.880144590858638     
 Born           1   1.9675728861520265E-002
 Born           2   2.7267919940186936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4731994856943995     
 Born           1   2.5078672694049450E-002
 Born           2   4.5675003763976258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6541645140948993     
 Born           1   2.4229338091412655E-002
 Born           2   4.2771697162485023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3780364747395559     
 Born           1   2.4229338091410035E-002
 Born           2   4.2771697159973130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3135065275031801     
 Born           1   2.4229338091411836E-002
 Born           2   4.2771697156165134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6593420415674625     
 Born           1   2.5078672694042615E-002
 Born           2   4.5675003768651846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7562615166257824     
 Born           1   2.4229338091407995E-002
 Born           2   4.2771697154892356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3135065274997286     
 Born           1   2.4229338091398218E-002
 Born           2   4.2771697152686838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7562615105297654     
 Born           1   2.5078672694041907E-002
 Born           2   4.5675003770079550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6541645140951187     
 Born           1   2.4229338091435699E-002
 Born           2   4.2771697158218437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3135065275031561     
 Born           1   2.4229338091425454E-002
 Born           2   4.2771697143627908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3780364747398774     
 Born           1   2.4229338091412603E-002
 Born           2   4.2771697167702543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6593420415672084     
 Born           1   2.5078672694055320E-002
 Born           2   4.5675003760076030E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.04442938063812     
 Born           1   1.9675728861520265E-002
 Born           2   2.7267919940186936E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8220783396208367     
 Born           1   2.5078672694049450E-002
 Born           2   4.5675003763976258E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6541645140948993     
 Born           1   2.4229338091412655E-002
 Born           2   4.2771697162485023E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3780364747395559     
 Born           1   2.4229338091410035E-002
 Born           2   4.2771697159973130E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3135065275031801     
 Born           1   2.4229338091411836E-002
 Born           2   4.2771697156165134E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6593420415674625     
 Born           1   2.5078672694042615E-002
 Born           2   4.5675003768651846E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7562615166257824     
 Born           1   2.4229338091407995E-002
 Born           2   4.2771697154892356E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3135065274997286     
 Born           1   2.4229338091398218E-002
 Born           2   4.2771697152686838E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7562615105297654     
 Born           1   2.5078672694041907E-002
 Born           2   4.5675003770079550E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6541645140951187     
 Born           1   2.4229338091435699E-002
 Born           2   4.2771697158218437E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3135065275031561     
 Born           1   2.4229338091425454E-002
 Born           2   4.2771697143627908E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3780364747398774     
 Born           1   2.4229338091412603E-002
 Born           2   4.2771697167702543E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6593420415672084     
 Born           1   2.5078672694055320E-002
 Born           2   4.5675003760076030E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.076059069358006     
 Born           1   2.0165796677894154E-002
 Born           2   2.8226906972002083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7288055694925868     
 Born           1   2.5731511569745246E-002
 Born           2   4.7372014582878280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6877101167573088     
 Born           1   2.4854067895914381E-002
 Born           2   4.4348516046143971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3329626785672106     
 Born           1   2.4854067895906273E-002
 Born           2   4.4348516032193731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3807537578489102     
 Born           1   2.4854067895927614E-002
 Born           2   4.4348516024000693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6930436742664061     
 Born           1   2.5731511569737863E-002
 Born           2   4.7372014582440181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6616964721409460     
 Born           1   2.4854067895930181E-002
 Born           2   4.4348516027456459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3807537578453903     
 Born           1   2.4854067895919960E-002
 Born           2   4.4348516021886906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6617715840251615     
 Born           1   2.5731511569740576E-002
 Born           2   4.7372014577900918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6877101167575366     
 Born           1   2.4854067895909684E-002
 Born           2   4.4348516047257568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3807537578488898     
 Born           1   2.4854067895906530E-002
 Born           2   4.4348516036130937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3329626785667816     
 Born           1   2.4854067895914479E-002
 Born           2   4.4348516047580810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6930436742661477     
 Born           1   2.5731511569746766E-002
 Born           2   4.7372014589724509E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.14692483439671     
 Born           1   2.0165796677894154E-002
 Born           2   2.8226906972002083E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0664274797490512     
 Born           1   2.5731511569745246E-002
 Born           2   4.7372014582878280E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6877101167573088     
 Born           1   2.4854067895914381E-002
 Born           2   4.4348516046143971E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3329626785672106     
 Born           1   2.4854067895906273E-002
 Born           2   4.4348516032193731E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3807537578489102     
 Born           1   2.4854067895927614E-002
 Born           2   4.4348516024000693E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6930436742664061     
 Born           1   2.5731511569737863E-002
 Born           2   4.7372014582440181E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6616964721409460     
 Born           1   2.4854067895930181E-002
 Born           2   4.4348516027456459E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3807537578453903     
 Born           1   2.4854067895919960E-002
 Born           2   4.4348516021886906E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6617715840251615     
 Born           1   2.5731511569740576E-002
 Born           2   4.7372014577900918E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6877101167575366     
 Born           1   2.4854067895909684E-002
 Born           2   4.4348516047257568E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3807537578488898     
 Born           1   2.4854067895906530E-002
 Born           2   4.4348516036130937E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3329626785667816     
 Born           1   2.4854067895914479E-002
 Born           2   4.4348516047580810E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6930436742661477     
 Born           1   2.5731511569746766E-002
 Born           2   4.7372014589724509E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.628818649293791     
 Born           1   2.0733268541255481E-002
 Born           2   2.9329491138411614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9923175128005397     
 Born           1   2.6487332300800165E-002
 Born           2   4.9322559378278642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7279590896577379     
 Born           1   2.5577521229375736E-002
 Born           2   4.6161092093541479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3679881238413576     
 Born           1   2.5577521229366965E-002
 Born           2   4.6161092078586022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4614312988993001     
 Born           1   2.5577521229382786E-002
 Born           2   4.6161092082880540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7334722487389156     
 Born           1   2.6487332300797580E-002
 Born           2   4.9322559383541420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7316089420644722     
 Born           1   2.5577521229379681E-002
 Born           2   4.6161092090358933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4614312988957066     
 Born           1   2.5577521229380007E-002
 Born           2   4.6161092085059888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7316869300933275     
 Born           1   2.6487332300800508E-002
 Born           2   4.9322559379171624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7279590896579631     
 Born           1   2.5577521229366181E-002
 Born           2   4.6161092094255738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4614312988992779     
 Born           1   2.5577521229375715E-002
 Born           2   4.6161092095528565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3679881238409086     
 Born           1   2.5577521229380680E-002
 Born           2   4.6161092098994745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7334722487386545     
 Born           1   2.6487332300790228E-002
 Born           2   4.9322559396192935E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.90253724458614     
 Born           1   2.0733268541255481E-002
 Born           2   2.9329491138411614E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3153322934872493     
 Born           1   2.6487332300800165E-002
 Born           2   4.9322559378278642E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7279590896577379     
 Born           1   2.5577521229375736E-002
 Born           2   4.6161092093541479E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3679881238413576     
 Born           1   2.5577521229366965E-002
 Born           2   4.6161092078586022E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4614312988993001     
 Born           1   2.5577521229382786E-002
 Born           2   4.6161092082880540E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7334722487389156     
 Born           1   2.6487332300797580E-002
 Born           2   4.9322559383541420E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7316089420644722     
 Born           1   2.5577521229379681E-002
 Born           2   4.6161092090358933E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4614312988957066     
 Born           1   2.5577521229380007E-002
 Born           2   4.6161092085059888E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7316869300933275     
 Born           1   2.6487332300800508E-002
 Born           2   4.9322559379171624E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7279590896579631     
 Born           1   2.5577521229366181E-002
 Born           2   4.6161092094255738E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4614312988992779     
 Born           1   2.5577521229375715E-002
 Born           2   4.6161092095528565E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3679881238409086     
 Born           1   2.5577521229380680E-002
 Born           2   4.6161092098994745E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7334722487386545     
 Born           1   2.6487332300790228E-002
 Born           2   4.9322559396192935E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.724611456811221     
 Born           1   2.1376652058398622E-002
 Born           2   3.0577328153326014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2389884162098186     
 Born           1   2.7345560041611709E-002
 Born           2   5.1532439104963979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7744862893871822     
 Born           1   2.6399064718608471E-002
 Born           2   4.8214675907270694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4084730317548959     
 Born           1   2.6399064718589920E-002
 Born           2   4.8214675886177107E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5546888408719228     
 Born           1   2.6399064718613689E-002
 Born           2   4.8214675895625028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7802025989461434     
 Born           1   2.7345560041610786E-002
 Born           2   5.1532439104170682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8124222223905617     
 Born           1   2.6399064718587217E-002
 Born           2   4.8214675903214890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5546888408682369     
 Born           1   2.6399064718589663E-002
 Born           2   4.8214675901162800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8125034578974510     
 Born           1   2.7345560041606973E-002
 Born           2   5.1532439096602822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7744862893874149     
 Born           1   2.6399064718589767E-002
 Born           2   4.8214675891858923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5546888408719024     
 Born           1   2.6399064718608929E-002
 Born           2   4.8214675911245433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4084730317544194     
 Born           1   2.6399064718611434E-002
 Born           2   4.8214675907349549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7802025989458752     
 Born           1   2.7345560041615584E-002
 Born           2   5.1532439115134730E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.15026773887962     
 Born           1   2.1376652058398622E-002
 Born           2   3.0577328153326014E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5430327164336965     
 Born           1   2.7345560041611709E-002
 Born           2   5.1532439104963979E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7744862893871822     
 Born           1   2.6399064718608471E-002
 Born           2   4.8214675907270694E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4084730317548959     
 Born           1   2.6399064718589920E-002
 Born           2   4.8214675886177107E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5546888408719228     
 Born           1   2.6399064718613689E-002
 Born           2   4.8214675895625028E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7802025989461434     
 Born           1   2.7345560041610786E-002
 Born           2   5.1532439104170682E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8124222223905617     
 Born           1   2.6399064718587217E-002
 Born           2   4.8214675903214890E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5546888408682369     
 Born           1   2.6399064718589663E-002
 Born           2   4.8214675901162800E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8125034578974510     
 Born           1   2.7345560041606973E-002
 Born           2   5.1532439096602822E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7744862893874149     
 Born           1   2.6399064718589767E-002
 Born           2   4.8214675891858923E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5546888408719024     
 Born           1   2.6399064718608929E-002
 Born           2   4.8214675911245433E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4084730317544194     
 Born           1   2.6399064718611434E-002
 Born           2   4.8214675907349549E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7802025989458752     
 Born           1   2.7345560041615584E-002
 Born           2   5.1532439115134730E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.175747253770176     
 Born           1   2.2085301525738329E-002
 Born           2   3.1958466400631998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4327902279826752     
 Born           1   2.8294583828668628E-002
 Born           2   5.3985807824496456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8258202274019570     
 Born           1   2.7307422207956206E-002
 Born           2   5.0494286787714122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4531405853775290     
 Born           1   2.7307422207944070E-002
 Born           2   5.0494286782952435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6575809918925213     
 Born           1   2.7307422207949510E-002
 Born           2   5.0494286766750640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8317608219435786     
 Born           1   2.8294583828668708E-002
 Born           2   5.3985807818249528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9015846594261401     
 Born           1   2.7307422207944607E-002
 Born           2   5.0494286772835921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6575809918887341     
 Born           1   2.7307422207937190E-002
 Born           2   5.0494286771693517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9016694815836281     
 Born           1   2.8294583828655500E-002
 Born           2   5.3985807826445378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8258202274021937     
 Born           1   2.7307422207968061E-002
 Born           2   5.0494286771838347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6575809918924937     
 Born           1   2.7307422207953357E-002
 Born           2   5.0494286772056956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4531405853770276     
 Born           1   2.7307422207958006E-002
 Born           2   5.0494286783344998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8317608219433010     
 Born           1   2.8294583828683589E-002
 Born           2   5.3985807817581849E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.44093305218576     
 Born           1   2.2085301525738329E-002
 Born           2   3.1958466400631998E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.7127240266539445     
 Born           1   2.8294583828668628E-002
 Born           2   5.3985807824496456E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8258202274019570     
 Born           1   2.7307422207956206E-002
 Born           2   5.0494286787714122E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4531405853775290     
 Born           1   2.7307422207944070E-002
 Born           2   5.0494286782952435E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6575809918925213     
 Born           1   2.7307422207949510E-002
 Born           2   5.0494286766750640E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8317608219435786     
 Born           1   2.8294583828668708E-002
 Born           2   5.3985807818249528E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9015846594261401     
 Born           1   2.7307422207944607E-002
 Born           2   5.0494286772835921E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6575809918887341     
 Born           1   2.7307422207937190E-002
 Born           2   5.0494286771693517E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9016694815836281     
 Born           1   2.8294583828655500E-002
 Born           2   5.3985807826445378E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8258202274021937     
 Born           1   2.7307422207968061E-002
 Born           2   5.0494286771838347E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6575809918924937     
 Born           1   2.7307422207953357E-002
 Born           2   5.0494286772056956E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4531405853770276     
 Born           1   2.7307422207958006E-002
 Born           2   5.0494286783344998E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8317608219433010     
 Born           1   2.8294583828683589E-002
 Born           2   5.3985807817581849E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.517675215923511     
 Born           1   2.2834326877479764E-002
 Born           2   3.3438847543033288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0824358135591305     
 Born           1   2.9305418087796742E-002
 Born           2   5.6631114216894589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8789402544558307     
 Born           1   2.8274581265460411E-002
 Born           2   5.2951613542810817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4993686302293745     
 Born           1   2.8274581265468373E-002
 Born           2   5.2951613534229642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7640602371216643     
 Born           1   2.8274581265500625E-002
 Born           2   5.2951613532552462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8851200525449210     
 Born           1   2.9305418087792814E-002
 Born           2   5.6631114217901156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9938569247278641     
 Born           1   2.8274581265475610E-002
 Born           2   5.2951613540435662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7640602371177669     
 Born           1   2.8274581265473026E-002
 Born           2   5.2951613534415663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9939455843348846     
 Born           1   2.9305418087795677E-002
 Born           2   5.6631114227723174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8789402544560723     
 Born           1   2.8274581265484423E-002
 Born           2   5.2951613524058138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7640602371216305     
 Born           1   2.8274581265461514E-002
 Born           2   5.2951613550941371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4993686302288478     
 Born           1   2.8274581265460889E-002
 Born           2   5.2951613534734365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8851200525446390     
 Born           1   2.9305418087799590E-002
 Born           2   5.6631114224420579E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.94736715921590     
 Born           1   2.2834326877479764E-002
 Born           2   3.3438847543033288E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0824358135591305     
 Born           1   2.9305418087796742E-002
 Born           2   5.6631114216894589E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8789402544558307     
 Born           1   2.8274581265460411E-002
 Born           2   5.2951613542810817E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4993686302293745     
 Born           1   2.8274581265468373E-002
 Born           2   5.2951613534229642E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7640602371216643     
 Born           1   2.8274581265500625E-002
 Born           2   5.2951613532552462E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8851200525449210     
 Born           1   2.9305418087792814E-002
 Born           2   5.6631114217901156E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9938569247278641     
 Born           1   2.8274581265475610E-002
 Born           2   5.2951613540435662E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7640602371177669     
 Born           1   2.8274581265473026E-002
 Born           2   5.2951613534415663E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9939455843348846     
 Born           1   2.9305418087795677E-002
 Born           2   5.6631114227723174E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8789402544560723     
 Born           1   2.8274581265484423E-002
 Born           2   5.2951613524058138E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7640602371216305     
 Born           1   2.8274581265461514E-002
 Born           2   5.2951613550941371E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4993686302288478     
 Born           1   2.8274581265460889E-002
 Born           2   5.2951613534734365E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8851200525446390     
 Born           1   2.9305418087799590E-002
 Born           2   5.6631114224420579E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.495316926476484     
 Born           1   2.3579353098358499E-002
 Born           2   3.4952902554872575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.8312365826370698     
 Born           1   3.0324952936093125E-002
 Born           2   5.9365063566963540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9288052859918285     
 Born           1   2.9249316461850573E-002
 Born           2   5.5490092202256618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5427800742115290     
 Born           1   2.9249316461848088E-002
 Born           2   5.5490092208154732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8640328618425803     
 Born           1   2.9249316461862289E-002
 Born           2   5.5490092191173680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9352276609503893     
 Born           1   3.0324952936082041E-002
 Born           2   5.9365063579231945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0804940009471338     
 Born           1   2.9249316461845212E-002
 Born           2   5.5490092189262909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8640328618385764     
 Born           1   2.9249316461858115E-002
 Born           2   5.5490092185310972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0805865805752104     
 Born           1   3.0324952936087331E-002
 Born           2   5.9365063573213139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9288052859920768     
 Born           1   2.9249316461856221E-002
 Born           2   5.5490092202714104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8640328618425448     
 Born           1   2.9249316461841365E-002
 Born           2   5.5490092199747741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5427800742109685     
 Born           1   2.9249316461848873E-002
 Born           2   5.5490092207941375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9352276609501060     
 Born           1   3.0324952936098382E-002
 Born           2   5.9365063560242002E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.42155590425057     
 Born           1   2.3579353098358499E-002
 Born           2   3.4952902554872575E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.8312365826370698     
 Born           1   3.0324952936093125E-002
 Born           2   5.9365063566963540E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9288052859918285     
 Born           1   2.9249316461850573E-002
 Born           2   5.5490092202256618E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5427800742115290     
 Born           1   2.9249316461848088E-002
 Born           2   5.5490092208154732E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8640328618425803     
 Born           1   2.9249316461862289E-002
 Born           2   5.5490092191173680E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9352276609503893     
 Born           1   3.0324952936082041E-002
 Born           2   5.9365063579231945E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0804940009471338     
 Born           1   2.9249316461845212E-002
 Born           2   5.5490092189262909E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8640328618385764     
 Born           1   2.9249316461858115E-002
 Born           2   5.5490092185310972E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0805865805752104     
 Born           1   3.0324952936087331E-002
 Born           2   5.9365063573213139E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9288052859920768     
 Born           1   2.9249316461856221E-002
 Born           2   5.5490092202714104E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8640328618425448     
 Born           1   2.9249316461841365E-002
 Born           2   5.5490092199747741E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5427800742109685     
 Born           1   2.9249316461848873E-002
 Born           2   5.5490092207941375E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9352276609501060     
 Born           1   3.0324952936098382E-002
 Born           2   5.9365063560242002E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.605532233402585     
 Born           1   2.4254083679562388E-002
 Born           2   3.6397652687531623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5972290949803121     
 Born           1   3.1272200232226738E-002
 Born           2   6.2021310760449337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9682346946475424     
 Born           1   3.0153614113317073E-002
 Born           2   5.7954429650663952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5771389006378844     
 Born           1   3.0153614113293543E-002
 Born           2   5.7954429669194431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9431198269690579     
 Born           1   3.0153614113311234E-002
 Born           2   5.7954429659629247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9748852356345306     
 Born           1   3.1272200232214394E-002
 Born           2   6.2021310769623490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1490378894906605     
 Born           1   3.0153614113302779E-002
 Born           2   5.7954429654709524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9431198269649679     
 Born           1   3.0153614113289921E-002
 Born           2   5.7954429667405667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1491342084638427     
 Born           1   3.1272200232217266E-002
 Born           2   6.2021310760458824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9682346946477933     
 Born           1   3.0153614113312823E-002
 Born           2   5.7954429663231061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9431198269690304     
 Born           1   3.0153614113303202E-002
 Born           2   5.7954429648991638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5771389006373000     
 Born           1   3.0153614113327218E-002
 Born           2   5.7954429658240831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9748852356342383     
 Born           1   3.1272200232216489E-002
 Born           2   6.2021310762273643E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.28762002649182     
 Born           1   2.4254083679562388E-002
 Born           2   3.6397652687531623E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5972290949803121     
 Born           1   3.1272200232226738E-002
 Born           2   6.2021310760449337E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9682346946475424     
 Born           1   3.0153614113317073E-002
 Born           2   5.7954429650663952E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5771389006378844     
 Born           1   3.0153614113293543E-002
 Born           2   5.7954429669194431E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9431198269690579     
 Born           1   3.0153614113311234E-002
 Born           2   5.7954429659629247E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9748852356345306     
 Born           1   3.1272200232214394E-002
 Born           2   6.2021310769623490E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1490378894906605     
 Born           1   3.0153614113302779E-002
 Born           2   5.7954429654709524E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9431198269649679     
 Born           1   3.0153614113289921E-002
 Born           2   5.7954429667405667E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1491342084638427     
 Born           1   3.1272200232217266E-002
 Born           2   6.2021310760458824E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9682346946477933     
 Born           1   3.0153614113312823E-002
 Born           2   5.7954429663231061E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9431198269690304     
 Born           1   3.0153614113303202E-002
 Born           2   5.7954429648991638E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5771389006373000     
 Born           1   3.0153614113327218E-002
 Born           2   5.7954429658240831E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9748852356342383     
 Born           1   3.1272200232216489E-002
 Born           2   6.2021310762273643E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.063241506767987     
 Born           1   2.4775698001810540E-002
 Born           2   3.7638428725560174E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3111787971981261     
 Born           1   3.2043569588919470E-002
 Born           2   6.4376761497715831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9886498109195987     
 Born           1   3.0887805508851951E-002
 Born           2   6.0136583108306447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5949934129420327     
 Born           1   3.0887805508823214E-002
 Born           2   6.0136583103936563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9841408088022643     
 Born           1   3.0887805508843531E-002
 Born           2   6.0136583105609704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9954911222893821     
 Born           1   3.2043569588922370E-002
 Born           2   6.4376761495405247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1846032286174513     
 Born           1   3.0887805508839770E-002
 Born           2   6.0136583094963618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9841408087981103     
 Born           1   3.0887805508819255E-002
 Born           2   6.0136583105655193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1847027611948242     
 Born           1   3.2043569588933667E-002
 Born           2   6.4376761492679346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9886498109198461     
 Born           1   3.0887805508842521E-002
 Born           2   6.0136583111347051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9841408088022332     
 Born           1   3.0887805508831721E-002
 Born           2   6.0136583095866101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5949934129414172     
 Born           1   3.0887805508859948E-002
 Born           2   6.0136583096533028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9954911222890872     
 Born           1   3.2043569588928254E-002
 Born           2   6.4376761485554539E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.97095224114867     
 Born           1   2.4775698001810540E-002
 Born           2   3.7638428725560174E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3111787971981261     
 Born           1   3.2043569588919470E-002
 Born           2   6.4376761497715831E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9886498109195987     
 Born           1   3.0887805508851951E-002
 Born           2   6.0136583108306447E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5949934129420327     
 Born           1   3.0887805508823214E-002
 Born           2   6.0136583103936563E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9841408088022643     
 Born           1   3.0887805508843531E-002
 Born           2   6.0136583105609704E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9954911222893821     
 Born           1   3.2043569588922370E-002
 Born           2   6.4376761495405247E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1846032286174513     
 Born           1   3.0887805508839770E-002
 Born           2   6.0136583094963618E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9841408087981103     
 Born           1   3.0887805508819255E-002
 Born           2   6.0136583105655193E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1847027611948242     
 Born           1   3.2043569588933667E-002
 Born           2   6.4376761492679346E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9886498109198461     
 Born           1   3.0887805508842521E-002
 Born           2   6.0136583111347051E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9841408088022332     
 Born           1   3.0887805508831721E-002
 Born           2   6.0136583095866101E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5949934129414172     
 Born           1   3.0887805508859948E-002
 Born           2   6.0136583096533028E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9954911222890872     
 Born           1   3.2043569588928254E-002
 Born           2   6.4376761485554539E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.880782475252346     
 Born           1   2.5062608068135067E-002
 Born           2   3.8534449930155728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8886119131071801     
 Born           1   3.2533122927947314E-002
 Born           2   6.6189667704475409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9820877027368953     
 Born           1   3.1350116883414235E-002
 Born           2   6.1811396537563536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5894245217996721     
 Born           1   3.1350116883406831E-002
 Born           2   6.1811396539647318E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9711460952073105     
 Born           1   3.1350116883416573E-002
 Born           2   6.1811396542988504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9890585403002214     
 Born           1   3.2533122927953850E-002
 Born           2   6.6189667693220022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1733703972716301     
 Born           1   3.1350116883407095E-002
 Born           2   6.1811396536657061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9711460952031237     
 Born           1   3.1350116883402918E-002
 Born           2   6.1811396539456512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1734722532908997     
 Born           1   3.2533122927955058E-002
 Born           2   6.6189667705471032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9820877027371449     
 Born           1   3.1350116883413215E-002
 Born           2   6.1811396545168469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9711460952072830     
 Born           1   3.1350116883401523E-002
 Born           2   6.1811396537852720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5894245217990375     
 Born           1   3.1350116883420133E-002
 Born           2   6.1811396531785172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9890585402999292     
 Born           1   3.2533122927951449E-002
 Born           2   6.6189667704816973E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.48546545907152     
 Born           1   2.5062608068135067E-002
 Born           2   3.8534449930155728E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8886119131071801     
 Born           1   3.2533122927947314E-002
 Born           2   6.6189667704475409E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9820877027368953     
 Born           1   3.1350116883414235E-002
 Born           2   6.1811396537563536E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5894245217996721     
 Born           1   3.1350116883406831E-002
 Born           2   6.1811396539647318E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9711460952073105     
 Born           1   3.1350116883416573E-002
 Born           2   6.1811396542988504E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9890585403002214     
 Born           1   3.2533122927953850E-002
 Born           2   6.6189667693220022E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1733703972716301     
 Born           1   3.1350116883407095E-002
 Born           2   6.1811396536657061E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9711460952031237     
 Born           1   3.1350116883402918E-002
 Born           2   6.1811396539456512E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1734722532908997     
 Born           1   3.2533122927955058E-002
 Born           2   6.6189667705471032E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9820877027371449     
 Born           1   3.1350116883413215E-002
 Born           2   6.1811396545168469E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9711460952072830     
 Born           1   3.1350116883401523E-002
 Born           2   6.1811396537852720E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5894245217990375     
 Born           1   3.1350116883420133E-002
 Born           2   6.1811396531785172E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9890585402999292     
 Born           1   3.2533122927951449E-002
 Born           2   6.6189667704816973E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.116994257673326     
 Born           1   2.5062371585322055E-002
 Born           2   3.8982747967644324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.255736089831631     
 Born           1   3.2666435444343889E-002
 Born           2   6.7269870048007621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9441739679710803     
 Born           1   3.1469279107093982E-002
 Born           2   6.2802158075840476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5566275201052915     
 Born           1   3.1469279107081354E-002
 Born           2   6.2802158087852785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8953695926320835     
 Born           1   3.1469279107092664E-002
 Born           2   6.2802158081498547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9511957972398348     
 Born           1   3.2666435444346088E-002
 Born           2   6.7269870035886823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1077432080735212     
 Born           1   3.1469279107091130E-002
 Born           2   6.2802158076572353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8953695926279188     
 Born           1   3.1469279107074449E-002
 Born           2   6.2802158082284743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1078462236452200     
 Born           1   3.2666435444345686E-002
 Born           2   6.7269870038009610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9441739679713188     
 Born           1   3.1469279107093288E-002
 Born           2   6.2802158082719264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8953695926320542     
 Born           1   3.1469279107090235E-002
 Born           2   6.2802158074391358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5566275201046418     
 Born           1   3.1469279107097799E-002
 Born           2   6.2802158082698339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9511957972395506     
 Born           1   3.2666435444351230E-002
 Born           2   6.7269870033633987E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.08638501558073     
 Born           1   2.5062371585322055E-002
 Born           2   3.8982747967644324E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.255736089831631     
 Born           1   3.2666435444343889E-002
 Born           2   6.7269870048007621E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9441739679710803     
 Born           1   3.1469279107093982E-002
 Born           2   6.2802158075840476E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5566275201052915     
 Born           1   3.1469279107081354E-002
 Born           2   6.2802158087852785E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8953695926320835     
 Born           1   3.1469279107092664E-002
 Born           2   6.2802158081498547E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9511957972398348     
 Born           1   3.2666435444346088E-002
 Born           2   6.7269870035886823E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1077432080735212     
 Born           1   3.1469279107091130E-002
 Born           2   6.2802158076572353E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8953695926279188     
 Born           1   3.1469279107074449E-002
 Born           2   6.2802158082284743E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1078462236452200     
 Born           1   3.2666435444345686E-002
 Born           2   6.7269870038009610E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9441739679713188     
 Born           1   3.1469279107093288E-002
 Born           2   6.2802158082719264E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8953695926320542     
 Born           1   3.1469279107090235E-002
 Born           2   6.2802158074391358E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5566275201046418     
 Born           1   3.1469279107097799E-002
 Born           2   6.2802158082698339E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9511957972395506     
 Born           1   3.2666435444351230E-002
 Born           2   6.7269870033633987E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.206924243599303     
 Born           1   2.4776468082522169E-002
 Born           2   3.8960860043386084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.380307488935026     
 Born           1   3.2433246836777473E-002
 Born           2   6.7552723564213529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8766154948289731     
 Born           1   3.1235903042515143E-002
 Born           2   6.3049466218512973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4980779505117976     
 Born           1   3.1235903042498698E-002
 Born           2   6.3049466209260391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7602216751239510     
 Born           1   3.1235903042521867E-002
 Born           2   6.3049466198230599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8836063776506542     
 Born           1   3.2433246836767494E-002
 Born           2   6.7552723562844751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9906749460491859     
 Born           1   3.1235903042489785E-002
 Born           2   6.3049466213885286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7602216751198405     
 Born           1   3.1235903042484570E-002
 Born           2   6.3049466213227853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9907778858390683     
 Born           1   3.2433246836782316E-002
 Born           2   6.7552723561520561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8766154948292102     
 Born           1   3.1235903042508385E-002
 Born           2   6.3049466213303002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7602216751239297     
 Born           1   3.1235903042491756E-002
 Born           2   6.3049466218595833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4980779505111426     
 Born           1   3.1235903042504346E-002
 Born           2   6.3049466221817146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8836063776503793     
 Born           1   3.2433246836782510E-002
 Born           2   6.7552723570389999E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.57466290154582     
 Born           1   2.4776468082522169E-002
 Born           2   3.8960860043386084E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.380307488935026     
 Born           1   3.2433246836777473E-002
 Born           2   6.7552723564213529E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8766154948289731     
 Born           1   3.1235903042515143E-002
 Born           2   6.3049466218512973E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4980779505117976     
 Born           1   3.1235903042498698E-002
 Born           2   6.3049466209260391E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7602216751239510     
 Born           1   3.1235903042521867E-002
 Born           2   6.3049466198230599E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8836063776506542     
 Born           1   3.2433246836767494E-002
 Born           2   6.7552723562844751E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9906749460491859     
 Born           1   3.1235903042489785E-002
 Born           2   6.3049466213885286E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7602216751198405     
 Born           1   3.1235903042484570E-002
 Born           2   6.3049466213227853E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9907778858390683     
 Born           1   3.2433246836782316E-002
 Born           2   6.7552723561520561E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8766154948292102     
 Born           1   3.1235903042508385E-002
 Born           2   6.3049466213303002E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7602216751239297     
 Born           1   3.1235903042491756E-002
 Born           2   6.3049466218595833E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4980779505111426     
 Born           1   3.1235903042504346E-002
 Born           2   6.3049466221817146E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8836063776503793     
 Born           1   3.2433246836782510E-002
 Born           2   6.7552723570389999E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.201551454122161     
 Born           1   2.4265000892602646E-002
 Born           2   3.8540436506504323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.286559011539756     
 Born           1   3.1897676738648434E-002
 Born           2   6.7130833889594775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7874590720609644     
 Born           1   3.0712199227495039E-002
 Born           2   6.2640629481262915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4207578889043546     
 Born           1   3.0712199227482747E-002
 Born           2   6.2640629484752528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5818089442786611     
 Born           1   3.0712199227494057E-002
 Born           2   6.2640629486097359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7943500930576470     
 Born           1   3.1897676738659349E-002
 Born           2   6.7130833886132782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8361190810957160     
 Born           1   3.0712199227472221E-002
 Born           2   6.2640629480975506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5818089442746599     
 Born           1   3.0712199227474139E-002
 Born           2   6.2640629485182536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8362208832933238     
 Born           1   3.1897676738655741E-002
 Born           2   6.7130833878676914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7874590720611843     
 Born           1   3.0712199227491209E-002
 Born           2   6.2640629484240337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5818089442786469     
 Born           1   3.0712199227468984E-002
 Born           2   6.2640629485938510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4207578889036991     
 Born           1   3.0712199227491636E-002
 Born           2   6.2640629489236287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7943500930573877     
 Born           1   3.1897676738647129E-002
 Born           2   6.7130833883692934E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   706.93619227723570     
 Born           1   2.4265000892602646E-002
 Born           2   3.8540436506504323E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.286559011539756     
 Born           1   3.1897676738648434E-002
 Born           2   6.7130833889594775E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7874590720609644     
 Born           1   3.0712199227495039E-002
 Born           2   6.2640629481262915E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4207578889043546     
 Born           1   3.0712199227482747E-002
 Born           2   6.2640629484752528E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5818089442786611     
 Born           1   3.0712199227494057E-002
 Born           2   6.2640629486097359E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7943500930576470     
 Born           1   3.1897676738659349E-002
 Born           2   6.7130833886132782E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8361190810957160     
 Born           1   3.0712199227472221E-002
 Born           2   6.2640629480975506E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5818089442746599     
 Born           1   3.0712199227474139E-002
 Born           2   6.2640629485182536E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8362208832933238     
 Born           1   3.1897676738655741E-002
 Born           2   6.7130833878676914E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7874590720611843     
 Born           1   3.0712199227491209E-002
 Born           2   6.2640629484240337E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5818089442786469     
 Born           1   3.0712199227468984E-002
 Born           2   6.2640629485938510E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4207578889036991     
 Born           1   3.0712199227491636E-002
 Born           2   6.2640629489236287E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7943500930573877     
 Born           1   3.1897676738647129E-002
 Born           2   6.7130833883692934E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.719423733379415     
 Born           1   2.3627129463087565E-002
 Born           2   3.7861708592349241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.042963169967869     
 Born           1   3.1177905108516531E-002
 Born           2   6.6221100411637584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6887493560036875     
 Born           1   3.0012305372423605E-002
 Born           2   6.1778714163380279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3351234469379083     
 Born           1   3.0012305372427325E-002
 Born           2   6.1778714159918394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3842459791718316     
 Born           1   3.0012305372428980E-002
 Born           2   6.1778714168593895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6954968650920446     
 Born           1   3.1177905108513086E-002
 Born           2   6.6221100408334183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6649676960764381     
 Born           1   3.0012305372410529E-002
 Born           2   6.1778714172617356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3842459791679449     
 Born           1   3.0012305372413239E-002
 Born           2   6.1778714167307110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6650676598028467     
 Born           1   3.1177905108507886E-002
 Born           2   6.6221100416525303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6887493560038949     
 Born           1   3.0012305372426346E-002
 Born           2   6.1778714166177642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3842459791718111     
 Born           1   3.0012305372411532E-002
 Born           2   6.1778714167263742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3351234469372564     
 Born           1   3.0012305372440009E-002
 Born           2   6.1778714155436479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6954968650918012     
 Born           1   3.1177905108520004E-002
 Born           2   6.6221100416788276E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   668.47659911556320     
 Born           1   2.3627129463087565E-002
 Born           2   3.7861708592349241E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.042963169967869     
 Born           1   3.1177905108516531E-002
 Born           2   6.6221100411637584E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6887493560036875     
 Born           1   3.0012305372423605E-002
 Born           2   6.1778714163380279E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3351234469379083     
 Born           1   3.0012305372427325E-002
 Born           2   6.1778714159918394E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3842459791718316     
 Born           1   3.0012305372428980E-002
 Born           2   6.1778714168593895E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6954968650920446     
 Born           1   3.1177905108513086E-002
 Born           2   6.6221100408334183E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6649676960764381     
 Born           1   3.0012305372410529E-002
 Born           2   6.1778714172617356E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3842459791679449     
 Born           1   3.0012305372413239E-002
 Born           2   6.1778714167307110E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6650676598028467     
 Born           1   3.1177905108507886E-002
 Born           2   6.6221100416525303E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6887493560038949     
 Born           1   3.0012305372426346E-002
 Born           2   6.1778714166177642E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3842459791718111     
 Born           1   3.0012305372411532E-002
 Born           2   6.1778714167263742E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3351234469372564     
 Born           1   3.0012305372440009E-002
 Born           2   6.1778714155436479E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6954968650918012     
 Born           1   3.1177905108520004E-002
 Born           2   6.6221100416788276E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.647355337573636     
 Born           1   2.2970719156792576E-002
 Born           2   3.7087351613013484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7399146044210880     
 Born           1   3.0409303105588186E-002
 Born           2   6.5091353627626453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5931025904591434     
 Born           1   2.9266743347710650E-002
 Born           2   6.0714003912057718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2521296624366163     
 Born           1   2.9266743347702087E-002
 Born           2   6.0714003907148437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1927947878313674     
 Born           1   2.9266743347711930E-002
 Born           2   6.0714003915389241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996924571729911     
 Born           1   3.0409303105587347E-002
 Born           2   6.5091353625825309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4991075900157593     
 Born           1   2.9266743347689861E-002
 Born           2   6.0714003911563078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1927947878275971     
 Born           1   2.9266743347694486E-002
 Born           2   6.0714003916464926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4992054459287738     
 Born           1   3.0409303105595739E-002
 Born           2   6.5091353630562649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5931025904593499     
 Born           1   2.9266743347710997E-002
 Born           2   6.0714003909829520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1927947878313585     
 Born           1   2.9266743347697521E-002
 Born           2   6.0714003909172026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2521296624359830     
 Born           1   2.9266743347716000E-002
 Born           2   6.0714003915740767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5996924571727571     
 Born           1   3.0409303105599361E-002
 Born           2   6.5091353624168960E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   634.98594987401998     
 Born           1   2.2970719156792576E-002
 Born           2   3.7087351613013484E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7399146044210880     
 Born           1   3.0409303105588186E-002
 Born           2   6.5091353627626453E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5931025904591434     
 Born           1   2.9266743347710650E-002
 Born           2   6.0714003912057718E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2521296624366163     
 Born           1   2.9266743347702087E-002
 Born           2   6.0714003907148437E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1927947878313674     
 Born           1   2.9266743347711930E-002
 Born           2   6.0714003915389241E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5996924571729911     
 Born           1   3.0409303105587347E-002
 Born           2   6.5091353625825309E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4991075900157593     
 Born           1   2.9266743347689861E-002
 Born           2   6.0714003911563078E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1927947878275971     
 Born           1   2.9266743347694486E-002
 Born           2   6.0714003916464926E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4992054459287738     
 Born           1   3.0409303105595739E-002
 Born           2   6.5091353630562649E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5931025904593499     
 Born           1   2.9266743347710997E-002
 Born           2   6.0714003909829520E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1927947878313585     
 Born           1   2.9266743347697521E-002
 Born           2   6.0714003909172026E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2521296624359830     
 Born           1   2.9266743347716000E-002
 Born           2   6.0714003915740767E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5996924571727571     
 Born           1   3.0409303105599361E-002
 Born           2   6.5091353624168960E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.811712658758147     
 Born           1   2.2388476734121386E-002
 Born           2   3.6363101361560791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4459854822463321     
 Born           1   2.9712619915641746E-002
 Born           2   6.3991418601134391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5110954481512628     
 Born           1   2.8591813329913625E-002
 Born           2   5.9679715750166556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1809623006266450     
 Born           1   2.8591813329903345E-002
 Born           2   5.9679715742783010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0286354198112937     
 Born           1   2.8591813329927954E-002
 Born           2   5.9679715748984965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5175402455840037     
 Born           1   2.9712619915638332E-002
 Born           2   6.3991418607822198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3568893875098604     
 Born           1   2.8591813329909416E-002
 Born           2   5.9679715750718374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0286354198076300     
 Born           1   2.8591813329906551E-002
 Born           2   5.9679715750409451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3569852622570853     
 Born           1   2.9712619915642849E-002
 Born           2   6.3991418604530316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5110954481514525     
 Born           1   2.8591813329923454E-002
 Born           2   5.9679715748276622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0286354198112857     
 Born           1   2.8591813329910371E-002
 Born           2   5.9679715745717478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1809623006260122     
 Born           1   2.8591813329910204E-002
 Born           2   5.9679715756025808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5175402455837763     
 Born           1   2.9712619915647460E-002
 Born           2   6.3991418601343412E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.33935563682257     
 Born           1   2.2388476734121386E-002
 Born           2   3.6363101361560791E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4459854822463321     
 Born           1   2.9712619915641746E-002
 Born           2   6.3991418601134391E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5110954481512628     
 Born           1   2.8591813329913625E-002
 Born           2   5.9679715750166556E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1809623006266450     
 Born           1   2.8591813329903345E-002
 Born           2   5.9679715742783010E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0286354198112937     
 Born           1   2.8591813329927954E-002
 Born           2   5.9679715748984965E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5175402455840037     
 Born           1   2.9712619915638332E-002
 Born           2   6.3991418607822198E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3568893875098604     
 Born           1   2.8591813329909416E-002
 Born           2   5.9679715750718374E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0286354198076300     
 Born           1   2.8591813329906551E-002
 Born           2   5.9679715750409451E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3569852622570853     
 Born           1   2.9712619915642849E-002
 Born           2   6.3991418604530316E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5110954481514525     
 Born           1   2.8591813329923454E-002
 Born           2   5.9679715748276622E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0286354198112857     
 Born           1   2.8591813329910371E-002
 Born           2   5.9679715745717478E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1809623006260122     
 Born           1   2.8591813329910204E-002
 Born           2   5.9679715756025808E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5175402455837763     
 Born           1   2.9712619915647460E-002
 Born           2   6.3991418601343412E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.789276270376597     
 Born           1   2.1947688157548103E-002
 Born           2   3.5798331942464074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2130607238339479     
 Born           1   2.9178193574246555E-002
 Born           2   6.3114685722476176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4502311542724828     
 Born           1   2.8074451283165290E-002
 Born           2   5.8856247560772589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1281390071867663     
 Born           1   2.8074451283156467E-002
 Born           2   5.8856247559797240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9067945570998734     
 Born           1   2.8074451283169693E-002
 Born           2   5.8856247562525601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4565636867535696     
 Born           1   2.9178193574247700E-002
 Born           2   6.3114685722469251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2513326305641304     
 Born           1   2.8074451283152842E-002
 Born           2   5.8856247561011072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9067945570962799     
 Born           1   2.8074451283144553E-002
 Born           2   5.8856247563682519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2514269542404817     
 Born           1   2.9178193574242988E-002
 Born           2   6.3114685727351291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4502311542726654     
 Born           1   2.8074451283163285E-002
 Born           2   5.8856247561775489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9067945570998699     
 Born           1   2.8074451283150070E-002
 Born           2   5.8856247561853843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1281390071861401     
 Born           1   2.8074451283154687E-002
 Born           2   5.8856247565779529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4565636867533502     
 Born           1   2.9178193574248026E-002
 Born           2   6.3114685721389941E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   589.54684645307418     
 Born           1   2.1947688157548103E-002
 Born           2   3.5798331942464074E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2130607238339479     
 Born           1   2.9178193574246555E-002
 Born           2   6.3114685722476176E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4502311542724828     
 Born           1   2.8074451283165290E-002
 Born           2   5.8856247560772589E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1281390071867663     
 Born           1   2.8074451283156467E-002
 Born           2   5.8856247559797240E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9067945570998734     
 Born           1   2.8074451283169693E-002
 Born           2   5.8856247562525601E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4565636867535696     
 Born           1   2.9178193574247700E-002
 Born           2   6.3114685722469251E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2513326305641304     
 Born           1   2.8074451283152842E-002
 Born           2   5.8856247561011072E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9067945570962799     
 Born           1   2.8074451283144553E-002
 Born           2   5.8856247563682519E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2514269542404817     
 Born           1   2.9178193574242988E-002
 Born           2   6.3114685727351291E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4502311542726654     
 Born           1   2.8074451283163285E-002
 Born           2   5.8856247561775489E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9067945570998699     
 Born           1   2.8074451283150070E-002
 Born           2   5.8856247561853843E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1281390071861401     
 Born           1   2.8074451283154687E-002
 Born           2   5.8856247565779529E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4565636867533502     
 Born           1   2.9178193574248026E-002
 Born           2   6.3114685721389941E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.883974692613851     
 Born           1   2.1690335039685905E-002
 Born           2   3.5463296585162790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0741556653416033     
 Born           1   2.8863825909476927E-002
 Born           2   6.2588447233466113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4150823064606470     
 Born           1   2.7770241763959060E-002
 Born           2   5.8362267760588951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0976324362235150     
 Born           1   2.7770241763936821E-002
 Born           2   5.8362267775198060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8364304938763549     
 Born           1   2.7770241763951445E-002
 Born           2   5.8362267778967248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4213484769815805     
 Born           1   2.8863825909475654E-002
 Born           2   6.2588447233955224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1903724781199134     
 Born           1   2.7770241763937921E-002
 Born           2   5.8362267765731694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8364304938728235     
 Born           1   2.7770241763945901E-002
 Born           2   5.8362267760484501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1904658792200609     
 Born           1   2.8863825909475310E-002
 Born           2   6.2588447237053399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4150823064608313     
 Born           1   2.7770241763953304E-002
 Born           2   5.8362267767421240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8364304938763558     
 Born           1   2.7770241763933966E-002
 Born           2   5.8362267761508239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0976324362228969     
 Born           1   2.7770241763957457E-002
 Born           2   5.8362267764670640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4213484769813665     
 Born           1   2.8863825909475383E-002
 Born           2   6.2588447232292654E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.02816965473198     
 Born           1   2.1690335039685905E-002
 Born           2   3.5463296585162790E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0741556653416033     
 Born           1   2.8863825909476927E-002
 Born           2   6.2588447233466113E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4150823064606470     
 Born           1   2.7770241763959060E-002
 Born           2   5.8362267760588951E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0976324362235150     
 Born           1   2.7770241763936821E-002
 Born           2   5.8362267775198060E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8364304938763549     
 Born           1   2.7770241763951445E-002
 Born           2   5.8362267778967248E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4213484769815805     
 Born           1   2.8863825909475654E-002
 Born           2   6.2588447233955224E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1903724781199134     
 Born           1   2.7770241763937921E-002
 Born           2   5.8362267765731694E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8364304938728235     
 Born           1   2.7770241763945901E-002
 Born           2   5.8362267760484501E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1904658792200609     
 Born           1   2.8863825909475310E-002
 Born           2   6.2588447237053399E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4150823064608313     
 Born           1   2.7770241763953304E-002
 Born           2   5.8362267767421240E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8364304938763558     
 Born           1   2.7770241763933966E-002
 Born           2   5.8362267761508239E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0976324362228969     
 Born           1   2.7770241763957457E-002
 Born           2   5.8362267764670640E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4213484769813665     
 Born           1   2.8863825909475383E-002
 Born           2   6.2588447232292654E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.553619944957809     
 Born           1   2.0662433862859778E-002
 Born           2   3.4094126426483841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5059466113445996     
 Born           1   2.7593879315679505E-002
 Born           2   6.0401185976991531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2769285638960732     
 Born           1   2.6542034099419503E-002
 Born           2   5.6310731297232482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9777170886012028     
 Born           1   2.6542034099418018E-002
 Born           2   5.6310731288222822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5598529161360313     
 Born           1   2.6542034099432090E-002
 Born           2   5.6310731288843630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2829246633564138     
 Born           1   2.7593879315683578E-002
 Born           2   6.0401185981960972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9507567711035865     
 Born           1   2.6542034099411860E-002
 Born           2   5.6310731292547678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5598529161326651     
 Born           1   2.6542034099414736E-002
 Born           2   5.6310731292290654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9508463839779875     
 Born           1   2.7593879315674492E-002
 Born           2   6.0401185983093868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2769285638962433     
 Born           1   2.6542034099432347E-002
 Born           2   5.6310731289740502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5598529161360286     
 Born           1   2.6542034099413400E-002
 Born           2   5.6310731295073123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9777170886006079     
 Born           1   2.6542034099423802E-002
 Born           2   5.6310731291470733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2829246633562112     
 Born           1   2.7593879315682399E-002
 Born           2   6.0401185979895465E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   539.75190238825598     
 Born           1   2.0662433862859778E-002
 Born           2   3.4094126426483841E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5059466113445996     
 Born           1   2.7593879315679505E-002
 Born           2   6.0401185976991531E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2769285638960732     
 Born           1   2.6542034099419503E-002
 Born           2   5.6310731297232482E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9777170886012028     
 Born           1   2.6542034099418018E-002
 Born           2   5.6310731288222822E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5598529161360313     
 Born           1   2.6542034099432090E-002
 Born           2   5.6310731288843630E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2829246633564138     
 Born           1   2.7593879315683578E-002
 Born           2   6.0401185981960972E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9507567711035865     
 Born           1   2.6542034099411860E-002
 Born           2   5.6310731292547678E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5598529161326651     
 Born           1   2.6542034099414736E-002
 Born           2   5.6310731292290654E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9508463839779875     
 Born           1   2.7593879315674492E-002
 Born           2   6.0401185983093868E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2769285638962433     
 Born           1   2.6542034099432347E-002
 Born           2   5.6310731289740502E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5598529161360286     
 Born           1   2.6542034099413400E-002
 Born           2   5.6310731295073123E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9777170886006079     
 Born           1   2.6542034099423802E-002
 Born           2   5.6310731291470733E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2829246633562112     
 Born           1   2.7593879315682399E-002
 Born           2   6.0401185979895465E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.68518278337569     
 Born           1   1.7038548151179861E-002
 Born           2   2.9011896487310989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4843954483431254     
 Born           1   2.2990649648411569E-002
 Born           2   5.1967349864919681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8083681584798343     
 Born           1   2.2095900393314098E-002
 Born           2   4.8413331526584511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5709401932604796     
 Born           1   2.2095900393302222E-002
 Born           2   4.8413331529085413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6217335275344360     
 Born           1   2.2095900393312141E-002
 Born           2   4.8413331532424315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8133657544649564     
 Born           1   2.2990649648412867E-002
 Born           2   5.1967349863752307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1379920608759226     
 Born           1   2.2095900393299537E-002
 Born           2   4.8413331533344803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6217335275317089     
 Born           1   2.2095900393300005E-002
 Born           2   4.8413331535124101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1380673772318000     
 Born           1   2.2990649648408995E-002
 Born           2   5.1967349867859028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8083681584799745     
 Born           1   2.2095900393318681E-002
 Born           2   4.8413331528997355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6217335275344427     
 Born           1   2.2095900393303124E-002
 Born           2   4.8413331525063755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5709401932599756     
 Born           1   2.2095900393313366E-002
 Born           2   4.8413331525178362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8133657544647990     
 Born           1   2.2990649648409654E-002
 Born           2   5.1967349869458253E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.27724470788070     
 Born           1   1.7038548151179861E-002
 Born           2   2.9011896487310989E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4843954483431254     
 Born           1   2.2990649648411569E-002
 Born           2   5.1967349864919681E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.8083681584798343     
 Born           1   2.2095900393314098E-002
 Born           2   4.8413331526584511E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5709401932604796     
 Born           1   2.2095900393302222E-002
 Born           2   4.8413331529085413E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6217335275344360     
 Born           1   2.2095900393312141E-002
 Born           2   4.8413331532424315E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8133657544649564     
 Born           1   2.2990649648412867E-002
 Born           2   5.1967349863752307E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1379920608759226     
 Born           1   2.2095900393299537E-002
 Born           2   4.8413331533344803E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6217335275317089     
 Born           1   2.2095900393300005E-002
 Born           2   4.8413331535124101E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1380673772318000     
 Born           1   2.2990649648408995E-002
 Born           2   5.1967349867859028E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.8083681584799745     
 Born           1   2.2095900393318681E-002
 Born           2   4.8413331528997355E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6217335275344427     
 Born           1   2.2095900393303124E-002
 Born           2   4.8413331525063755E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5709401932599756     
 Born           1   2.2095900393313366E-002
 Born           2   4.8413331525178362E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8133657544647990     
 Born           1   2.2990649648409654E-002
 Born           2   5.1967349869458253E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.888156197472497     
 Born           1   1.3625212940415415E-002
 Born           2   2.3999578658555177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7307806766867317     
 Born           1   1.8542747399371371E-002
 Born           2   4.3379561728357716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3854954427761359     
 Born           1   1.7804889264970768E-002
 Born           2   4.0382364899371048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2037461339243967     
 Born           1   1.7804889264961276E-002
 Born           2   4.0382364899300880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7749965217748036     
 Born           1   1.7804889264976219E-002
 Born           2   4.0382364901322504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3895015521677854     
 Born           1   1.8542747399371354E-002
 Born           2   4.3379561729795815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4043818950278188     
 Born           1   1.7804889264962039E-002
 Born           2   4.0382364902859916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7749965217726582     
 Born           1   1.7804889264962351E-002
 Born           2   4.0382364902849725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4044427209600041     
 Born           1   1.8542747399372679E-002
 Born           2   4.3379561730270588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3854954427762287     
 Born           1   1.7804889264976771E-002
 Born           2   4.0382364892867130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7749965217748049     
 Born           1   1.7804889264958684E-002
 Born           2   4.0382364901461424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2037461339239732     
 Born           1   1.7804889264972090E-002
 Born           2   4.0382364901423355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3895015521676659     
 Born           1   1.8542747399375323E-002
 Born           2   4.3379561725566106E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.06905267630316     
 Born           1   1.3625212940415415E-002
 Born           2   2.3999578658555177E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7307806766867317     
 Born           1   1.8542747399371371E-002
 Born           2   4.3379561728357716E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3854954427761359     
 Born           1   1.7804889264970768E-002
 Born           2   4.0382364899371048E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2037461339243967     
 Born           1   1.7804889264961276E-002
 Born           2   4.0382364899300880E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7749965217748036     
 Born           1   1.7804889264976219E-002
 Born           2   4.0382364901322504E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3895015521677854     
 Born           1   1.8542747399371354E-002
 Born           2   4.3379561729795815E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4043818950278188     
 Born           1   1.7804889264962039E-002
 Born           2   4.0382364902859916E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7749965217726582     
 Born           1   1.7804889264962351E-002
 Born           2   4.0382364902849725E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4044427209600041     
 Born           1   1.8542747399372679E-002
 Born           2   4.3379561730270588E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3854954427762287     
 Born           1   1.7804889264976771E-002
 Born           2   4.0382364892867130E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7749965217748049     
 Born           1   1.7804889264958684E-002
 Born           2   4.0382364901461424E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2037461339239732     
 Born           1   1.7804889264972090E-002
 Born           2   4.0382364901423355E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3895015521676659     
 Born           1   1.8542747399375323E-002
 Born           2   4.3379561725566106E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.723087350537973     
 Born           1   1.3345627550092736E-002
 Born           2   2.3819049747113411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8901769453899826     
 Born           1   1.8237885744983945E-002
 Born           2   4.3205120714391361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3234765149847558     
 Born           1   1.7505357386538231E-002
 Born           2   4.0210431092711173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1499924990381882     
 Born           1   1.7505357386528614E-002
 Born           2   4.0210431082768301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6509246637567578     
 Born           1   1.7505357386543803E-002
 Born           2   4.0210431083549902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3274486255671103     
 Born           1   1.8237885744981010E-002
 Born           2   4.3205120715493595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2969067674300883     
 Born           1   1.7505357386530127E-002
 Born           2   4.0210431086230605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6509246637546759     
 Born           1   1.7505357386530231E-002
 Born           2   4.0210431086135087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2969674419795001     
 Born           1   1.8237885744977880E-002
 Born           2   4.3205120716629628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3234765149848438     
 Born           1   1.7505357386539282E-002
 Born           2   4.0210431089784532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6509246637567636     
 Born           1   1.7505357386528905E-002
 Born           2   4.0210431088372637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1499924990377544     
 Born           1   1.7505357386537624E-002
 Born           2   4.0210431092099548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3274486255670022     
 Born           1   1.8237885744985270E-002
 Born           2   4.3205120715825720E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.56624506182669     
 Born           1   1.3345627550092736E-002
 Born           2   2.3819049747113411E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8901769453899826     
 Born           1   1.8237885744983945E-002
 Born           2   4.3205120714391361E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3234765149847558     
 Born           1   1.7505357386538231E-002
 Born           2   4.0210431092711173E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1499924990381882     
 Born           1   1.7505357386528614E-002
 Born           2   4.0210431082768301E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6509246637567578     
 Born           1   1.7505357386543803E-002
 Born           2   4.0210431083549902E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3274486255671103     
 Born           1   1.8237885744981010E-002
 Born           2   4.3205120715493595E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2969067674300883     
 Born           1   1.7505357386530127E-002
 Born           2   4.0210431086230605E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6509246637546759     
 Born           1   1.7505357386530231E-002
 Born           2   4.0210431086135087E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2969674419795001     
 Born           1   1.8237885744977880E-002
 Born           2   4.3205120716629628E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3234765149848438     
 Born           1   1.7505357386539282E-002
 Born           2   4.0210431089784532E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6509246637567636     
 Born           1   1.7505357386528905E-002
 Born           2   4.0210431088372637E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1499924990377544     
 Born           1   1.7505357386537624E-002
 Born           2   4.0210431092099548E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3274486255670022     
 Born           1   1.8237885744985270E-002
 Born           2   4.3205120715825720E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.237259999472045     
 Born           1   1.4252270597956147E-002
 Born           2   2.5675653529487553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0181967814644404     
 Born           1   1.9571109560551029E-002
 Born           2   4.6734663019160716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3738743234832753     
 Born           1   1.8779174867943827E-002
 Born           2   4.3490660499434245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1939902911047475     
 Born           1   1.8779174867932728E-002
 Born           2   4.3490660500769508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7521027330794570     
 Born           1   1.8779174867945423E-002
 Born           2   4.3490660505457483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3782288309021482     
 Born           1   1.9571109560555858E-002
 Born           2   4.6734663015846730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3846154304130578     
 Born           1   1.8779174867932364E-002
 Born           2   4.3490660502466291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7521027330772303     
 Born           1   1.8779174867930449E-002
 Born           2   4.3490660502523422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3846825104013520     
 Born           1   1.9571109560550411E-002
 Born           2   4.6734663023300749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3738743234833699     
 Born           1   1.8779174867943331E-002
 Born           2   4.3490660504508853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7521027330794707     
 Born           1   1.8779174867932992E-002
 Born           2   4.3490660503564642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1939902911042743     
 Born           1   1.8779174867945336E-002
 Born           2   4.3490660498138400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3782288309020336     
 Born           1   1.9571109560543878E-002
 Born           2   4.6734663020319484E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.43065548703430     
 Born           1   1.4252270597956147E-002
 Born           2   2.5675653529487553E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0181967814644404     
 Born           1   1.9571109560551029E-002
 Born           2   4.6734663019160716E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3738743234832753     
 Born           1   1.8779174867943827E-002
 Born           2   4.3490660499434245E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1939902911047475     
 Born           1   1.8779174867932728E-002
 Born           2   4.3490660500769508E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7521027330794570     
 Born           1   1.8779174867945423E-002
 Born           2   4.3490660505457483E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3782288309021482     
 Born           1   1.9571109560555858E-002
 Born           2   4.6734663015846730E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3846154304130578     
 Born           1   1.8779174867932364E-002
 Born           2   4.3490660502466291E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7521027330772303     
 Born           1   1.8779174867930449E-002
 Born           2   4.3490660502523422E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3846825104013520     
 Born           1   1.9571109560550411E-002
 Born           2   4.6734663023300749E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3738743234833699     
 Born           1   1.8779174867943331E-002
 Born           2   4.3490660504508853E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7521027330794707     
 Born           1   1.8779174867932992E-002
 Born           2   4.3490660503564642E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1939902911042743     
 Born           1   1.8779174867945336E-002
 Born           2   4.3490660498138400E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3782288309020336     
 Born           1   1.9571109560543878E-002
 Born           2   4.6734663020319484E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.678059256809725     
 Born           1   1.5226926255356611E-002
 Born           2   2.7653309798205326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3451293765402657     
 Born           1   2.1012228864183882E-002
 Born           2   5.0519945061551127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4304740787220014     
 Born           1   2.0156526188585031E-002
 Born           2   4.7008986359178926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2433908613262266     
 Born           1   2.0156526188561459E-002
 Born           2   4.7008986363296976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8657187942496782     
 Born           1   2.0156526188578480E-002
 Born           2   4.7008986366268646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4352450590646542     
 Born           1   2.1012228864189589E-002
 Born           2   5.0519945057240203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4831040321059086     
 Born           1   2.0156526188568159E-002
 Born           2   4.7008986361815218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8657187942473046     
 Born           1   2.0156526188567302E-002
 Born           2   4.7008986359785564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4831780753493509     
 Born           1   2.1012228864181842E-002
 Born           2   5.0519945064001275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4304740787220951     
 Born           1   2.0156526188582474E-002
 Born           2   4.7008986358496305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8657187942496916     
 Born           1   2.0156526188565147E-002
 Born           2   4.7008986363650582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2433908613256826     
 Born           1   2.0156526188581218E-002
 Born           2   4.7008986358328051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4352450590645283     
 Born           1   2.1012228864178997E-002
 Born           2   5.0519945060857380E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.29686012936310     
 Born           1   1.5226926255356611E-002
 Born           2   2.7653309798205326E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3451293765402657     
 Born           1   2.1012228864183882E-002
 Born           2   5.0519945061551127E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4304740787220014     
 Born           1   2.0156526188585031E-002
 Born           2   4.7008986359178926E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2433908613262266     
 Born           1   2.0156526188561459E-002
 Born           2   4.7008986363296976E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8657187942496782     
 Born           1   2.0156526188578480E-002
 Born           2   4.7008986366268646E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4352450590646542     
 Born           1   2.1012228864189589E-002
 Born           2   5.0519945057240203E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4831040321059086     
 Born           1   2.0156526188568159E-002
 Born           2   4.7008986361815218E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8657187942473046     
 Born           1   2.0156526188567302E-002
 Born           2   4.7008986359785564E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4831780753493509     
 Born           1   2.1012228864181842E-002
 Born           2   5.0519945064001275E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4304740787220951     
 Born           1   2.0156526188582474E-002
 Born           2   4.7008986358496305E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8657187942496916     
 Born           1   2.0156526188565147E-002
 Born           2   4.7008986363650582E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2433908613256826     
 Born           1   2.0156526188581218E-002
 Born           2   4.7008986358328051E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4352450590645283     
 Born           1   2.1012228864178997E-002
 Born           2   5.0519945060857380E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.875280202823696     
 Born           1   1.6222075504162384E-002
 Born           2   2.9656927463128753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8301830219756141     
 Born           1   2.2494067716741496E-002
 Born           2   5.4386433711526028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4907354301305269     
 Born           1   2.1573191189698891E-002
 Born           2   5.0603163349118157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2959755006032248     
 Born           1   2.1573191189689176E-002
 Born           2   5.0603163352893173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9866717936183833     
 Born           1   2.1573191189704834E-002
 Born           2   5.0603163349718609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4959366114293093     
 Born           1   2.2494067716746193E-002
 Born           2   5.4386433704398320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5879504340279418     
 Born           1   2.1573191189691223E-002
 Born           2   5.0603163349299544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9866717936158365     
 Born           1   2.1573191189689804E-002
 Born           2   5.0603163351098730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5880316562869283     
 Born           1   2.2494067716742557E-002
 Born           2   5.4386433712203410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4907354301306168     
 Born           1   2.1573191189703619E-002
 Born           2   5.0603163352423280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9866717936184060     
 Born           1   2.1573191189687466E-002
 Born           2   5.0603163352086594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2959755006026172     
 Born           1   2.1573191189702984E-002
 Born           2   5.0603163344400726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4959366114291899     
 Born           1   2.2494067716747140E-002
 Born           2   5.4386433707628016E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.83818753076116     
 Born           1   1.6222075504162384E-002
 Born           2   2.9656927463128753E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8301830219756141     
 Born           1   2.2494067716741496E-002
 Born           2   5.4386433711526028E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4907354301305269     
 Born           1   2.1573191189698891E-002
 Born           2   5.0603163349118157E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2959755006032248     
 Born           1   2.1573191189689176E-002
 Born           2   5.0603163352893173E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9866717936183833     
 Born           1   2.1573191189704834E-002
 Born           2   5.0603163349718609E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4959366114293093     
 Born           1   2.2494067716746193E-002
 Born           2   5.4386433704398320E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5879504340279418     
 Born           1   2.1573191189691223E-002
 Born           2   5.0603163349299544E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9866717936158365     
 Born           1   2.1573191189689804E-002
 Born           2   5.0603163351098730E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5880316562869283     
 Born           1   2.2494067716742557E-002
 Born           2   5.4386433712203410E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4907354301306168     
 Born           1   2.1573191189703619E-002
 Born           2   5.0603163352423280E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9866717936184060     
 Born           1   2.1573191189687466E-002
 Born           2   5.0603163352086594E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2959755006026172     
 Born           1   2.1573191189702984E-002
 Born           2   5.0603163344400726E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4959366114291899     
 Born           1   2.2494067716747140E-002
 Born           2   5.4386433707628016E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.478682486872422     
 Born           1   1.7153606832554600E-002
 Born           2   3.1520660218169323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.355520544315864     
 Born           1   2.3892758557271604E-002
 Born           2   5.8016369776063185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5493814869441200     
 Born           1   2.2910675452803831E-002
 Born           2   5.3977739578225391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3471399754127908     
 Born           1   2.2910675452781106E-002
 Born           2   5.3977739584795514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1043707511792937     
 Born           1   2.2910675452796389E-002
 Born           2   5.3977739590964076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5549894106967179     
 Born           1   2.3892758557266806E-002
 Born           2   5.8016369774436976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6899740967354910     
 Born           1   2.2910675452788357E-002
 Born           2   5.3977739585718346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1043707511765906     
 Born           1   2.2910675452785800E-002
 Born           2   5.3977739585375278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6900620936414823     
 Born           1   2.3892758557263041E-002
 Born           2   5.8016369769571348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5493814869442231     
 Born           1   2.2910675452804313E-002
 Born           2   5.3977739585289402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1043707511793102     
 Born           1   2.2910675452783216E-002
 Born           2   5.3977739590658270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3471399754121189     
 Born           1   2.2910675452803644E-002
 Born           2   5.3977739578471376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5549894106966047     
 Born           1   2.3892758557266015E-002
 Born           2   5.8016369771411856E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.56087735343260     
 Born           1   1.7153606832554600E-002
 Born           2   3.1520660218169323E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.355520544315864     
 Born           1   2.3892758557271604E-002
 Born           2   5.8016369776063185E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5493814869441200     
 Born           1   2.2910675452803831E-002
 Born           2   5.3977739578225391E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3471399754127908     
 Born           1   2.2910675452781106E-002
 Born           2   5.3977739584795514E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1043707511792937     
 Born           1   2.2910675452796389E-002
 Born           2   5.3977739590964076E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5549894106967179     
 Born           1   2.3892758557266806E-002
 Born           2   5.8016369774436976E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6899740967354910     
 Born           1   2.2910675452788357E-002
 Born           2   5.3977739585718346E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1043707511765906     
 Born           1   2.2910675452785800E-002
 Born           2   5.3977739585375278E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6900620936414823     
 Born           1   2.3892758557263041E-002
 Born           2   5.8016369769571348E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5493814869442231     
 Born           1   2.2910675452804313E-002
 Born           2   5.3977739585289402E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1043707511793102     
 Born           1   2.2910675452783216E-002
 Born           2   5.3977739590658270E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3471399754121189     
 Born           1   2.2910675452803644E-002
 Born           2   5.3977739578471376E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5549894106966047     
 Born           1   2.3892758557266015E-002
 Born           2   5.8016369771411856E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.749678400450691     
 Born           1   1.7901145554265929E-002
 Born           2   3.3008928505029868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.705256813574410     
 Born           1   2.5025338515981623E-002
 Born           2   6.0943316734127542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5981330398058338     
 Born           1   2.3993894712322304E-002
 Born           2   5.6698968979263396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3896640638892079     
 Born           1   2.3993894712312499E-002
 Born           2   5.6698968978027852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2022029389265367     
 Born           1   2.3993894712330908E-002
 Born           2   5.6698968981079136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6040699577621389     
 Born           1   2.5025338515980506E-002
 Born           2   6.0943316736382648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7747753399359865     
 Born           1   2.3993894712314386E-002
 Born           2   5.6698968981793741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2022029389237052     
 Born           1   2.3993894712318761E-002
 Born           2   5.6698968973856134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7748688063452915     
 Born           1   2.5025338515979829E-002
 Born           2   6.0943316734243592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5981330398059324     
 Born           1   2.3993894712326810E-002
 Born           2   5.6698968976287552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2022029389265469     
 Born           1   2.3993894712314792E-002
 Born           2   5.6698968982306853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3896640638884969     
 Born           1   2.3993894712326779E-002
 Born           2   5.6698968979560623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6040699577620250     
 Born           1   2.5025338515984340E-002
 Born           2   6.0943316724411200E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.63579450831952     
 Born           1   1.7901145554265929E-002
 Born           2   3.3008928505029868E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.705256813574410     
 Born           1   2.5025338515981623E-002
 Born           2   6.0943316734127542E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5981330398058338     
 Born           1   2.3993894712322304E-002
 Born           2   5.6698968979263396E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3896640638892079     
 Born           1   2.3993894712312499E-002
 Born           2   5.6698968978027852E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2022029389265367     
 Born           1   2.3993894712330908E-002
 Born           2   5.6698968981079136E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6040699577621389     
 Born           1   2.5025338515980506E-002
 Born           2   6.0943316736382648E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7747753399359865     
 Born           1   2.3993894712314386E-002
 Born           2   5.6698968981793741E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2022029389237052     
 Born           1   2.3993894712318761E-002
 Born           2   5.6698968973856134E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7748688063452915     
 Born           1   2.5025338515979829E-002
 Born           2   6.0943316734243592E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5981330398059324     
 Born           1   2.3993894712326810E-002
 Born           2   5.6698968976287552E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2022029389265469     
 Born           1   2.3993894712314792E-002
 Born           2   5.6698968982306853E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3896640638884969     
 Born           1   2.3993894712326779E-002
 Born           2   5.6698968979560623E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6040699577620250     
 Born           1   2.5025338515984340E-002
 Born           2   6.0943316724411200E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.589111449151119     
 Born           1   1.8331877671475410E-002
 Born           2   3.3862942413056829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.598484420227939     
 Born           1   2.5684664511035470E-002
 Born           2   6.2641090465163476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6272637875994982     
 Born           1   2.4624586455560257E-002
 Born           2   5.8277504514587650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4150682716468965     
 Born           1   2.4624586455540370E-002
 Born           2   5.8277504505249485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2606550046507361     
 Born           1   2.4624586455555455E-002
 Born           2   5.8277504511042838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6333912239479107     
 Born           1   2.5684664511044626E-002
 Born           2   6.2641090459299528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8254407569120321     
 Born           1   2.4624586455537500E-002
 Born           2   5.8277504512640992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2606550046478273     
 Born           1   2.4624586455531530E-002
 Born           2   5.8277504515202291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8255373838094866     
 Born           1   2.5684664511038343E-002
 Born           2   6.2641090462322419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6272637875995708     
 Born           1   2.4624586455548179E-002
 Born           2   5.8277504515327056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2606550046507525     
 Born           1   2.4624586455526339E-002
 Born           2   5.8277504516116104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4150682716461480     
 Born           1   2.4624586455554584E-002
 Born           2   5.8277504511542973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6333912239477932     
 Born           1   2.5684664511040643E-002
 Born           2   6.2641090464834705E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.17709731120635     
 Born           1   1.8331877671475410E-002
 Born           2   3.3862942413056829E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.598484420227939     
 Born           1   2.5684664511035470E-002
 Born           2   6.2641090465163476E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6272637875994982     
 Born           1   2.4624586455560257E-002
 Born           2   5.8277504514587650E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4150682716468965     
 Born           1   2.4624586455540370E-002
 Born           2   5.8277504505249485E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2606550046507361     
 Born           1   2.4624586455555455E-002
 Born           2   5.8277504511042838E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6333912239479107     
 Born           1   2.5684664511044626E-002
 Born           2   6.2641090459299528E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8254407569120321     
 Born           1   2.4624586455537500E-002
 Born           2   5.8277504512640992E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2606550046478273     
 Born           1   2.4624586455531530E-002
 Born           2   5.8277504515202291E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8255373838094866     
 Born           1   2.5684664511038343E-002
 Born           2   6.2641090462322419E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6272637875995708     
 Born           1   2.4624586455548179E-002
 Born           2   5.8277504515327056E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2606550046507525     
 Born           1   2.4624586455526339E-002
 Born           2   5.8277504516116104E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4150682716461480     
 Born           1   2.4624586455554584E-002
 Born           2   5.8277504511542973E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6333912239477932     
 Born           1   2.5684664511040643E-002
 Born           2   6.2641090464834705E-005
 end RHOVAL
10.11.2023 12:15:31:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:31:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71322606
          p =  0.74870296
          d =  9.54833949
          ns   9.54833949
          -------------------
          TOT 11.00671396
   ==========================
      2   s =  0.71003678
          p =  0.70521050
          d =  9.54089208
          ns   9.54089208
          -------------------
          TOT 10.95237795
   ==========================
      3   s =  0.71003024
          p =  0.70520693
          d =  9.54089162
          ns   9.54089162
          -------------------
          TOT 10.95236770
   ==========================
      4   s =  0.71003024
          p =  0.70520693
          d =  9.54089162
          ns   9.54089162
          -------------------
          TOT 10.95236770
   ==========================
      5   s =  0.71003024
          p =  0.70520693
          d =  9.54089162
          ns   9.54089162
          -------------------
          TOT 10.95236770
   ==========================
      6   s =  0.71003678
          p =  0.70521050
          d =  9.54089208
          ns   9.54089208
          -------------------
          TOT 10.95237795
   ==========================
      7   s =  0.71003024
          p =  0.70520693
          d =  9.54089162
          ns   9.54089162
          -------------------
          TOT 10.95236770
   ==========================
      8   s =  0.71003024
          p =  0.70520693
          d =  9.54089162
          ns   9.54089162
          -------------------
          TOT 10.95236770
   ==========================
      9   s =  0.71003678
          p =  0.70521050
          d =  9.54089208
          ns   9.54089208
          -------------------
          TOT 10.95237795
   ==========================
     10   s =  0.71003024
          p =  0.70520693
          d =  9.54089162
          ns   9.54089162
          -------------------
          TOT 10.95236770
   ==========================
     11   s =  0.71003024
          p =  0.70520693
          d =  9.54089162
          ns   9.54089162
          -------------------
          TOT 10.95236770
   ==========================
     12   s =  0.71003024
          p =  0.70520693
          d =  9.54089162
          ns   9.54089162
          -------------------
          TOT 10.95236770
   ==========================
     13   s =  0.71003678
          p =  0.70521050
          d =  9.54089208
          ns   9.54089208
          -------------------
          TOT 10.95237795

############################################

10.11.2023 12:15:31:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:31:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:15:31:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:31:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006714
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =     0.006714

  Atom    2 charge in wigner seitz cell =   28.952378
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047622

  Atom    3 charge in wigner seitz cell =   28.952368
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047632

  Atom    4 charge in wigner seitz cell =   28.952368
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047632

  Atom    5 charge in wigner seitz cell =   28.952368
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047632

  Atom    6 charge in wigner seitz cell =   28.952378
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047622

  Atom    7 charge in wigner seitz cell =   28.952368
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047632

  Atom    8 charge in wigner seitz cell =   28.952368
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047632

  Atom    9 charge in wigner seitz cell =   28.952378
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047622

  Atom   10 charge in wigner seitz cell =   28.952368
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047632

  Atom   11 charge in wigner seitz cell =   28.952368
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047632

  Atom   12 charge in wigner seitz cell =   28.952368
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047632

  Atom   13 charge in wigner seitz cell =   28.952378
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.047622

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:15:31:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:31:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:31:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:31:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:15:31:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:31:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:31:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:31:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:15:32:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:32:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:32:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:32:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:32:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:32:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  4.7324D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.7812D-02
      rms-error for atom  2 :v+ + v- =  4.3932D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.7972D-02
      rms-error for atom  3 :v+ + v- =  4.3924D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.7973D-02
      rms-error for atom  4 :v+ + v- =  4.3924D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.7973D-02
      rms-error for atom  5 :v+ + v- =  4.3924D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.7973D-02
      rms-error for atom  6 :v+ + v- =  4.3932D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.7972D-02
      rms-error for atom  7 :v+ + v- =  4.3924D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.7973D-02
      rms-error for atom  8 :v+ + v- =  4.3924D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.7973D-02
      rms-error for atom  9 :v+ + v- =  4.3932D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.7972D-02
      rms-error for atom 10 :v+ + v- =  4.3924D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.7973D-02
      rms-error for atom 11 :v+ + v- =  4.3924D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.7973D-02
      rms-error for atom 12 :v+ + v- =  4.3924D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.7973D-02
      rms-error for atom 13 :v+ + v- =  4.3932D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.7972D-02
      ITERATION  13 average rms-error : v+ + v- =  1.8496D-02
10.11.2023 12:15:32:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:32:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   5.5321580917409686E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.2311908290490298E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   2.2537510278778341E-017
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.1625374643168594E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.4230261579056685E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   6.7710900048280916E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.6259558269941163E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.8080998467904797E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.1955370839900390E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.3923222714362538E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.1484564037877817E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.3339635176888137E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.3667605238559717E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.4057310601027878E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.3699395240746260E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.5526792049891532E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   7.3655504294559616E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.2944677608562794E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   8.8512623107468368E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.1495704168514812E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3030156198379322E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   5.9605729268868837E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.2460263432108324E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5625417715797885E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.1067017414496694E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2435826776585939E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   2.4323305208401190E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   7.6877749686794268E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2312870295777933E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.5958182138148072E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6247457021565117E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.1076146425688996E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6247457021548594E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.0917357153829599E-016
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2312870295830246E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7399691093184192E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.9859122754195199E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5369010209566612E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   5.7231869494394008E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   1.1055202903572810E-017
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.6554827762290202E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.3310488836242701E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.9253044351189038E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.9208441901667975E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.0155661535395518E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1219915170462150E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5618304064574327E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4070794865015515E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   5.6017229783627104E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.2783967229145741E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   9.3480685485448082E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7646761723791845E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.0405875760464255E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0647412727855824E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7854469336728327E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.4730965334675831E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   9.9533069845436700E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.0531673562236648E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   5.7574240794588872E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4336549930852276E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4980446473495667E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4378100301373919E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.1141301320420253E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.3187441074417850E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5618304060384070E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1219915170462340E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   3.3557074709028988E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4070794865014691E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7854469336729020E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.7173003390251538E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.0405875760461447E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7646761723777425E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.6354036536737946E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0647412727903106E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   5.0812754237266276E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.4339275531847406E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4378100301331307E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   2.6763040142111968E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4336549939709490E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.4739170848014462E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4980446473496239E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   8.4672391048849585E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.5464865190690252E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.1082032002634961E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.0430613835691832E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1219915170490085E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5618304064581933E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4070794865003567E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   5.9413855626594506E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.5666683355786425E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   6.3796239783853426E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7646761723789969E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.0405875760477596E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0647412727857331E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7854469336736854E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.2903515327814800E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.0984767968328488E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.2196987254942414E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   5.9098795878955797E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4336549930851490E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4980446473492794E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4378100301374295E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.4883478089020721E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5625417715801170E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.3983606330953756E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2435826776594840E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.8154231578819788E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.3124462406235226E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2312870295776876E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.1167218262417510E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6247457021564185E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   3.7107282829510858E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6247457021556400E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.1026583607460398E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2312870295835255E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7854378424276284E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.7797956559381416E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5369010209566889E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   6.3419728567200704E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   6.5391239146989627E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.8287703162312137E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.0603247677452941E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.2678009098528460E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   2.5538993772060156E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5618304060388499E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1219915170495197E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.3805079399453786E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4070794865010636E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7854469336735103E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   9.3655961662862375E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.0405875760473481E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7646761723770470E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   1.0759476075215212E-016
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0647412727906423E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   9.0742323091791652E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.5173111982266901E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4378100301331654E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   3.4747740221450375E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4336549939710330E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.6176709492982958E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4980446473495193E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.4029052867577684E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   3.1220278336359593E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.2834294582987634E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5618304060384834E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1219915170457830E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.9574950159737710E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4070794865019071E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7854469336728446E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   4.2567566480949478E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.0405875760459181E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7646761723778179E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   7.3557597711348860E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0647412727904808E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   4.4108682887018914E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   3.7668254930970154E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4378100301331385E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.6195519518946271E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4336549939711387E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   2.6186056102266573E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4980446473497247E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   5.9667797430175725E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.2159778295900709E-015
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5625417715797408E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   3.9572880304569048E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2435826776585462E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.2891608990831422E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   8.3177991972910365E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2312870295780113E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   6.4876084173766106E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6247457021568017E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.3383846574011579E-016
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6247457021547483E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   5.8953377153947253E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2312870295829032E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7494417193755787E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   4.3074491089545545E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5369010209566783E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.5821943594610064E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.9797626093184870E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   2.7604661300443464E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.7531736703606484E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   3.5872451741289907E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.9080245594699539E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   4.1030526246356722E-018
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1219915170458231E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5618304064575953E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4070794865002754E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   4.1201718199406114E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.4383037149449270E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.3603801937617851E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7646761723793921E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.0405875760466738E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0647412727855303E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7854469336728652E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.3773614199770877E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   6.5470361928891239E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   2.1299706318510277E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.4098952832589095E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4336549930851314E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4980446473492515E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4378100301373851E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   6.2476028821666551E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.6604899921342274E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5618304060388949E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1219915170492074E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.5727742338547519E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4070794865012826E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7854469336734891E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   7.1027709817214726E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.0405875760471221E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7646761723771467E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   8.4876266309877037E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0647412727905079E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   7.9229673815610380E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.5251203948176319E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4378100301331683E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   3.1406119094882023E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4336549939710357E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.4612722480904103E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4980446473495496E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   8.1503547172116770E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   3.2329007624098343E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.3669998242758534E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   4.6497433279558372E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1219915170493961E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5618304064577894E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4070794865006321E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   3.9849045709489643E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.6306121004390940E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   6.2442557524605045E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7646761723784234E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.0405875760475119E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0647412727855233E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7854469336735921E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.0878568470646505E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   6.5407408595359536E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.6765378648594688E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.5858110723041946E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4336549930849017E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4980446473493285E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4378100301373994E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   1.2875567378875786E-015
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5625417715800292E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   3.9509522712536357E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2435826776596065E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   8.3334570975384064E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.3513831905144066E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2312870295777733E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.5985014930710978E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6247457021566787E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   1.4654026662316406E-016
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6247457021556265E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.1994363888277259E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2312870295834388E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7812221099220455E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   4.0979764209003896E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5369010209566927E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.5437694618820019E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   7.6995481909005513E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.8360929527612607E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.6028305169504264E-017
10.11.2023 12:15:32:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:32:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:32:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:32:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.85089934 p =  -428.88559738

       valence  contribution :  s =    -0.29162660 p =    -0.20793658
                                d =    -1.85649139
                                ns      0.00114686
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.09140444
                                   band energy per atom :   -2.3549077157

     coulomb  contribution :   0   1423.57289281  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00000323
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.57289604

     ex.-cor. contribution :   0   -130.10048311  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00178672
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09869639

     eff. pot. contribution     :  -2703.84927494
     total double counting contribution                 :  -1410.37507529

   Total contribution of atom  1 = -3309.46647972
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.81644271 p =  -428.81582947

       valence  contribution :  s =    -0.27751068 p =    -0.19083368
                                d =    -1.79614399
                                ns      0.00127408
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.89548645
                                   band energy per atom :   -2.2632142671

     coulomb  contribution :   0   1422.84926271  1     -0.00010348
                               2      0.00000401  3     -0.00000110
                               4      0.00000392
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.84916605

     ex.-cor. contribution :   0   -130.06337023  1     -0.00007138
                               2     -0.00000546  3     -0.00000071
                               4      0.00186400
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06158378

     eff. pot. contribution     :  -2703.30792758
     total double counting contribution                 :  -1410.52034531

   Total contribution of atom  2 = -3309.41583176
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.81645066 p =  -428.81584591

       valence  contribution :  s =    -0.27750683 p =    -0.19083646
                                d =    -1.79615513
                                ns      0.00127398
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.89552100
                                   band energy per atom :   -2.2632244283

     coulomb  contribution :   0   1422.84906628  1     -0.00010347
                               2      0.00000401  3     -0.00000110
                               4      0.00000392
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.84896964

     ex.-cor. contribution :   0   -130.06336270  1     -0.00007134
                               2     -0.00000545  3     -0.00000071
                               4      0.00186383
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06157638

     eff. pot. contribution     :  -2703.30769050
     total double counting contribution                 :  -1410.52029723

   Total contribution of atom  3 = -3309.41581823
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.81645066 p =  -428.81584591

       valence  contribution :  s =    -0.27750683 p =    -0.19083646
                                d =    -1.79615513
                                ns      0.00127398
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.89552100
                                   band energy per atom :   -2.2632244283

     coulomb  contribution :   0   1422.84906628  1     -0.00010347
                               2      0.00000401  3     -0.00000110
                               4      0.00000392
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.84896964

     ex.-cor. contribution :   0   -130.06336270  1     -0.00007134
                               2     -0.00000545  3     -0.00000071
                               4      0.00186383
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06157638

     eff. pot. contribution     :  -2703.30769050
     total double counting contribution                 :  -1410.52029723

   Total contribution of atom  4 = -3309.41581823
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.81645066 p =  -428.81584591

       valence  contribution :  s =    -0.27750683 p =    -0.19083646
                                d =    -1.79615513
                                ns      0.00127398
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.89552100
                                   band energy per atom :   -2.2632244283

     coulomb  contribution :   0   1422.84906628  1     -0.00010347
                               2      0.00000401  3     -0.00000110
                               4      0.00000392
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.84896964

     ex.-cor. contribution :   0   -130.06336270  1     -0.00007134
                               2     -0.00000545  3     -0.00000071
                               4      0.00186383
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06157638

     eff. pot. contribution     :  -2703.30769050
     total double counting contribution                 :  -1410.52029723

   Total contribution of atom  5 = -3309.41581823
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.81644271 p =  -428.81582947

       valence  contribution :  s =    -0.27751068 p =    -0.19083368
                                d =    -1.79614399
                                ns      0.00127408
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.89548645
                                   band energy per atom :   -2.2632142671

     coulomb  contribution :   0   1422.84926271  1     -0.00010348
                               2      0.00000401  3     -0.00000110
                               4      0.00000392
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.84916605

     ex.-cor. contribution :   0   -130.06337023  1     -0.00007138
                               2     -0.00000546  3     -0.00000071
                               4      0.00186400
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06158378

     eff. pot. contribution     :  -2703.30792758
     total double counting contribution                 :  -1410.52034531

   Total contribution of atom  6 = -3309.41583176
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.81645066 p =  -428.81584591

       valence  contribution :  s =    -0.27750683 p =    -0.19083646
                                d =    -1.79615513
                                ns      0.00127398
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.89552100
                                   band energy per atom :   -2.2632244283

     coulomb  contribution :   0   1422.84906628  1     -0.00010347
                               2      0.00000401  3     -0.00000110
                               4      0.00000392
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.84896964

     ex.-cor. contribution :   0   -130.06336270  1     -0.00007134
                               2     -0.00000545  3     -0.00000071
                               4      0.00186383
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06157638

     eff. pot. contribution     :  -2703.30769050
     total double counting contribution                 :  -1410.52029723

   Total contribution of atom  7 = -3309.41581823
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.81645066 p =  -428.81584591

       valence  contribution :  s =    -0.27750683 p =    -0.19083646
                                d =    -1.79615513
                                ns      0.00127398
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.89552100
                                   band energy per atom :   -2.2632244283

     coulomb  contribution :   0   1422.84906628  1     -0.00010347
                               2      0.00000401  3     -0.00000110
                               4      0.00000392
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.84896964

     ex.-cor. contribution :   0   -130.06336270  1     -0.00007134
                               2     -0.00000545  3     -0.00000071
                               4      0.00186383
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06157638

     eff. pot. contribution     :  -2703.30769050
     total double counting contribution                 :  -1410.52029723

   Total contribution of atom  8 = -3309.41581823
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.81644271 p =  -428.81582947

       valence  contribution :  s =    -0.27751068 p =    -0.19083368
                                d =    -1.79614399
                                ns      0.00127408
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.89548645
                                   band energy per atom :   -2.2632142671

     coulomb  contribution :   0   1422.84926271  1     -0.00010348
                               2      0.00000401  3     -0.00000110
                               4      0.00000392
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.84916605

     ex.-cor. contribution :   0   -130.06337023  1     -0.00007138
                               2     -0.00000546  3     -0.00000071
                               4      0.00186400
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06158378

     eff. pot. contribution     :  -2703.30792758
     total double counting contribution                 :  -1410.52034531

   Total contribution of atom  9 = -3309.41583176
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.81645066 p =  -428.81584591

       valence  contribution :  s =    -0.27750683 p =    -0.19083646
                                d =    -1.79615513
                                ns      0.00127398
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.89552100
                                   band energy per atom :   -2.2632244283

     coulomb  contribution :   0   1422.84906628  1     -0.00010347
                               2      0.00000401  3     -0.00000110
                               4      0.00000392
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.84896964

     ex.-cor. contribution :   0   -130.06336270  1     -0.00007134
                               2     -0.00000545  3     -0.00000071
                               4      0.00186383
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06157638

     eff. pot. contribution     :  -2703.30769050
     total double counting contribution                 :  -1410.52029723

   Total contribution of atom 10 = -3309.41581823
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.81645066 p =  -428.81584591

       valence  contribution :  s =    -0.27750683 p =    -0.19083646
                                d =    -1.79615513
                                ns      0.00127398
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.89552100
                                   band energy per atom :   -2.2632244283

     coulomb  contribution :   0   1422.84906628  1     -0.00010347
                               2      0.00000401  3     -0.00000110
                               4      0.00000392
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.84896964

     ex.-cor. contribution :   0   -130.06336270  1     -0.00007134
                               2     -0.00000545  3     -0.00000071
                               4      0.00186383
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06157638

     eff. pot. contribution     :  -2703.30769050
     total double counting contribution                 :  -1410.52029723

   Total contribution of atom 11 = -3309.41581823
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.81645066 p =  -428.81584591

       valence  contribution :  s =    -0.27750683 p =    -0.19083646
                                d =    -1.79615513
                                ns      0.00127398
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.89552100
                                   band energy per atom :   -2.2632244283

     coulomb  contribution :   0   1422.84906628  1     -0.00010347
                               2      0.00000401  3     -0.00000110
                               4      0.00000392
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.84896964

     ex.-cor. contribution :   0   -130.06336270  1     -0.00007134
                               2     -0.00000545  3     -0.00000071
                               4      0.00186383
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06157638

     eff. pot. contribution     :  -2703.30769050
     total double counting contribution                 :  -1410.52029723

   Total contribution of atom 12 = -3309.41581823
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.81644271 p =  -428.81582947

       valence  contribution :  s =    -0.27751068 p =    -0.19083368
                                d =    -1.79614399
                                ns      0.00127408
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.89548645
                                   band energy per atom :   -2.2632142671

     coulomb  contribution :   0   1422.84926271  1     -0.00010348
                               2      0.00000401  3     -0.00000110
                               4      0.00000392
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.84916605

     ex.-cor. contribution :   0   -130.06337023  1     -0.00007138
                               2     -0.00000546  3     -0.00000071
                               4      0.00186400
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06158378

     eff. pot. contribution     :  -2703.30792758
     total double counting contribution                 :  -1410.52034531

   Total contribution of atom 13 = -3309.41583176
                                   sum of band energies :  -29.5135602104
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45635263
                                eV  :  -585354.93664265
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:15:32:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           14
10.11.2023 12:15:32:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.2164124051285     
 Born           1   1.8012300172468850E-002
 Born           2   2.3272004346297184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4288108893362086     
 Born           1   2.2828070081676539E-002
 Born           2   3.8487645832585849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8157544908505749     
 Born           1   2.2081236147275668E-002
 Born           2   3.6104164992862423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8155555703433883     
 Born           1   2.2081236147270505E-002
 Born           2   3.6104164976262962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6296467770631029     
 Born           1   2.2081236147265721E-002
 Born           2   3.6104164989714347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8157260773168216     
 Born           1   2.2828070081686160E-002
 Born           2   3.8487645829180858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6312816572301978     
 Born           1   2.2081236147267157E-002
 Born           2   3.6104164978503798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6310827367231351     
 Born           1   2.2081236147273080E-002
 Born           2   3.6104164971361758E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6312816476592946     
 Born           1   2.2828070081684231E-002
 Born           2   3.8487645828475177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8157544908505630     
 Born           1   2.2081236147306702E-002
 Born           2   3.6104164969085456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6296467770630487     
 Born           1   2.2081236147264389E-002
 Born           2   3.6104164980205013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8155555703438373     
 Born           1   2.2081236147274527E-002
 Born           2   3.6104165001594838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8157260773166799     
 Born           1   2.2828070081678514E-002
 Born           2   3.8487645813509400E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.1068091529826     
 Born           1   1.8012300172468850E-002
 Born           2   2.3272004346297184E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8368112540725630     
 Born           1   2.2828070081676539E-002
 Born           2   3.8487645832585849E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8157544908505749     
 Born           1   2.2081236147275668E-002
 Born           2   3.6104164992862423E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8155555703433883     
 Born           1   2.2081236147270505E-002
 Born           2   3.6104164976262962E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6296467770631029     
 Born           1   2.2081236147265721E-002
 Born           2   3.6104164989714347E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8157260773168216     
 Born           1   2.2828070081686160E-002
 Born           2   3.8487645829180858E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6312816572301978     
 Born           1   2.2081236147267157E-002
 Born           2   3.6104164978503798E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6310827367231351     
 Born           1   2.2081236147273080E-002
 Born           2   3.6104164971361758E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6312816476592946     
 Born           1   2.2828070081684231E-002
 Born           2   3.8487645828475177E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8157544908505630     
 Born           1   2.2081236147306702E-002
 Born           2   3.6104164969085456E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6296467770630487     
 Born           1   2.2081236147264389E-002
 Born           2   3.6104164980205013E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8155555703438373     
 Born           1   2.2081236147274527E-002
 Born           2   3.6104165001594838E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8157260773166799     
 Born           1   2.2828070081678514E-002
 Born           2   3.8487645813509400E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.291954095243455     
 Born           1   1.7850647099331488E-002
 Born           2   2.3025161792274074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3556621168931446     
 Born           1   2.2623402971988376E-002
 Born           2   3.8084563932585955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8090532695296786     
 Born           1   2.1883777593982880E-002
 Born           2   3.5726246561452187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8088547362648097     
 Born           1   2.1883777593975372E-002
 Born           2   3.5726246546297182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6162486082946783     
 Born           1   2.1883777593981638E-002
 Born           2   3.5726246572519519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8090249433839460     
 Born           1   2.2623402971987193E-002
 Born           2   3.8084563949557060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6178796891608540     
 Born           1   2.1883777593975928E-002
 Born           2   3.5726246542986198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6176811558926740     
 Born           1   2.1883777593971199E-002
 Born           2   3.5726246562826772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6178796796254851     
 Born           1   2.2623402971991332E-002
 Born           2   3.8084563937472102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8090532695296675     
 Born           1   2.1883777593974158E-002
 Born           2   3.5726246575784838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6162486082946295     
 Born           1   2.1883777593972524E-002
 Born           2   3.5726246556001008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8088547362652592     
 Born           1   2.1883777593968375E-002
 Born           2   3.5726246570835096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8090249433838053     
 Born           1   2.2623402971975924E-002
 Born           2   3.8084563975260295E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.0649101331699     
 Born           1   1.7850647099331488E-002
 Born           2   2.3025161792274074E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7599471961081923     
 Born           1   2.2623402971988376E-002
 Born           2   3.8084563932585955E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8090532695296786     
 Born           1   2.1883777593982880E-002
 Born           2   3.5726246561452187E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8088547362648097     
 Born           1   2.1883777593975372E-002
 Born           2   3.5726246546297182E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6162486082946783     
 Born           1   2.1883777593981638E-002
 Born           2   3.5726246572519519E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8090249433839460     
 Born           1   2.2623402971987193E-002
 Born           2   3.8084563949557060E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6178796891608540     
 Born           1   2.1883777593975928E-002
 Born           2   3.5726246542986198E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6176811558926740     
 Born           1   2.1883777593971199E-002
 Born           2   3.5726246562826772E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6178796796254851     
 Born           1   2.2623402971991332E-002
 Born           2   3.8084563937472102E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8090532695296675     
 Born           1   2.1883777593974158E-002
 Born           2   3.5726246575784838E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6162486082946295     
 Born           1   2.1883777593972524E-002
 Born           2   3.5726246556001008E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8088547362652592     
 Born           1   2.1883777593968375E-002
 Born           2   3.5726246570835096E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8090249433838053     
 Born           1   2.2623402971975924E-002
 Born           2   3.8084563975260295E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.929489335892228     
 Born           1   1.7514294964678247E-002
 Born           2   2.2523615631298728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2045725427011611     
 Born           1   2.2196100759290436E-002
 Born           2   3.7256729328345869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7956434105061096     
 Born           1   2.1471684865551750E-002
 Born           2   3.4950907040814530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7954456522454616     
 Born           1   2.1471684865562005E-002
 Born           2   3.4950907021548556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5894374375035154     
 Born           1   2.1471684865562772E-002
 Born           2   3.4950907031511655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7956152552064850     
 Born           1   2.2196100759289364E-002
 Born           2   3.7256729320371243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5910609168411085     
 Born           1   2.1471684865548121E-002
 Born           2   3.4950907042765992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5908631585695936     
 Born           1   2.1471684865559223E-002
 Born           2   3.4950907030111551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5910609073783801     
 Born           1   2.2196100759289093E-002
 Born           2   3.7256729333556788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7956434105060977     
 Born           1   2.1471684865551323E-002
 Born           2   3.4950907045071352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5894374375034666     
 Born           1   2.1471684865545668E-002
 Born           2   3.4950907042832014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7954456522459070     
 Born           1   2.1471684865545397E-002
 Born           2   3.4950907046624004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7956152552063473     
 Born           1   2.2196100759311416E-002
 Born           2   3.7256729333871959E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.4675630039671     
 Born           1   1.7514294964678247E-002
 Born           2   2.2523615631298728E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6013062189102509     
 Born           1   2.2196100759290436E-002
 Born           2   3.7256729328345869E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7956434105061096     
 Born           1   2.1471684865551750E-002
 Born           2   3.4950907040814530E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7954456522454616     
 Born           1   2.1471684865562005E-002
 Born           2   3.4950907021548556E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5894374375035154     
 Born           1   2.1471684865562772E-002
 Born           2   3.4950907031511655E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7956152552064850     
 Born           1   2.2196100759289364E-002
 Born           2   3.7256729320371243E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5910609168411085     
 Born           1   2.1471684865548121E-002
 Born           2   3.4950907042765992E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5908631585695936     
 Born           1   2.1471684865559223E-002
 Born           2   3.4950907030111551E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5910609073783801     
 Born           1   2.2196100759289093E-002
 Born           2   3.7256729333556788E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7956434105060977     
 Born           1   2.1471684865551323E-002
 Born           2   3.4950907045071352E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5894374375034666     
 Born           1   2.1471684865545668E-002
 Born           2   3.4950907042832014E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7954456522459070     
 Born           1   2.1471684865545397E-002
 Born           2   3.4950907046624004E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7956152552063473     
 Born           1   2.2196100759311416E-002
 Born           2   3.7256729333871959E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.726594965810925     
 Born           1   1.7393329163402919E-002
 Born           2   2.2348122620259805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1530353498807004     
 Born           1   2.2042669284131403E-002
 Born           2   3.6967818566692422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7889811546610619     
 Born           1   2.1323645132747381E-002
 Born           2   3.4680198412957884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7887837060867455     
 Born           1   2.1323645132723720E-002
 Born           2   3.4680198402846960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5761170667527056     
 Born           1   2.1323645132740061E-002
 Born           2   3.4680198406526756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7889531514924459     
 Born           1   2.2042669284129290E-002
 Born           2   3.6967818569925263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5777368669035585     
 Born           1   2.1323645132730544E-002
 Born           2   3.4680198415547237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5775394183154310     
 Born           1   2.1323645132734305E-002
 Born           2   3.4680198405421161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5777368574858510     
 Born           1   2.2042669284132194E-002
 Born           2   3.6967818571494103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7889811546610521     
 Born           1   2.1323645132746899E-002
 Born           2   3.4680198408110837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5761170667526514     
 Born           1   2.1323645132734284E-002
 Born           2   3.4680198424083621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7887837060871927     
 Born           1   2.1323645132730704E-002
 Born           2   3.4680198425777843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7889531514923038     
 Born           1   2.2042669284115735E-002
 Born           2   3.6967818581822708E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.6393245812887     
 Born           1   1.7393329163402919E-002
 Born           2   2.2348122620259805E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5469279160556386     
 Born           1   2.2042669284131403E-002
 Born           2   3.6967818566692422E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7889811546610619     
 Born           1   2.1323645132747381E-002
 Born           2   3.4680198412957884E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7887837060867455     
 Born           1   2.1323645132723720E-002
 Born           2   3.4680198402846960E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5761170667527056     
 Born           1   2.1323645132740061E-002
 Born           2   3.4680198406526756E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7889531514924459     
 Born           1   2.2042669284129290E-002
 Born           2   3.6967818569925263E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5777368669035585     
 Born           1   2.1323645132730544E-002
 Born           2   3.4680198415547237E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5775394183154310     
 Born           1   2.1323645132734305E-002
 Born           2   3.4680198405421161E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5777368574858510     
 Born           1   2.2042669284132194E-002
 Born           2   3.6967818571494103E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7889811546610521     
 Born           1   2.1323645132746899E-002
 Born           2   3.4680198408110837E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5761170667526514     
 Born           1   2.1323645132734284E-002
 Born           2   3.4680198424083621E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7887837060871927     
 Born           1   2.1323645132730704E-002
 Born           2   3.4680198425777843E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7889531514923038     
 Born           1   2.2042669284115735E-002
 Born           2   3.6967818581822708E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7889811546608740     
 Born           1   1.7412093331603724E-002
 Born           2   2.2393955647431747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1676130410041718     
 Born           1   2.2068618168038505E-002
 Born           2   3.7050950205356543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7807126036311489     
 Born           1   2.1348293666106539E-002
 Born           2   3.4757227097483349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7805153138101812     
 Born           1   2.1348293666100689E-002
 Born           2   3.4757227077760403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5595847874952602     
 Born           1   2.1348293666116840E-002
 Born           2   3.4757227075369236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7806849878188991     
 Born           1   2.2068618168033256E-002
 Born           2   3.7050950219496674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5612003108753054     
 Born           1   2.1348293666121017E-002
 Born           2   3.4757227077351862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5610030210405670     
 Born           1   2.1348293666111927E-002
 Born           2   3.4757227071628915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5612003015361111     
 Born           1   2.2068618168035219E-002
 Born           2   3.7050950205168461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7807126036311423     
 Born           1   2.1348293666103892E-002
 Born           2   3.4757227086367756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5595847874952042     
 Born           1   2.1348293666118588E-002
 Born           2   3.4757227072883140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7805153138106249     
 Born           1   2.1348293666111164E-002
 Born           2   3.4757227094507898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7806849878187601     
 Born           1   2.2068618168026778E-002
 Born           2   3.7050950253258872E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.8666916096499     
 Born           1   1.7412093331603724E-002
 Born           2   2.2393955647431747E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5609085197249284     
 Born           1   2.2068618168038505E-002
 Born           2   3.7050950205356543E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7807126036311489     
 Born           1   2.1348293666106539E-002
 Born           2   3.4757227097483349E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7805153138101812     
 Born           1   2.1348293666100689E-002
 Born           2   3.4757227077760403E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5595847874952602     
 Born           1   2.1348293666116840E-002
 Born           2   3.4757227075369236E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7806849878188991     
 Born           1   2.2068618168033256E-002
 Born           2   3.7050950219496674E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5612003108753054     
 Born           1   2.1348293666121017E-002
 Born           2   3.4757227077351862E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5610030210405670     
 Born           1   2.1348293666111927E-002
 Born           2   3.4757227071628915E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5612003015361111     
 Born           1   2.2068618168035219E-002
 Born           2   3.7050950205168461E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7807126036311423     
 Born           1   2.1348293666103892E-002
 Born           2   3.4757227086367756E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5595847874952042     
 Born           1   2.1348293666118588E-002
 Born           2   3.4757227072883140E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7805153138106249     
 Born           1   2.1348293666111164E-002
 Born           2   3.4757227094507898E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7806849878187601     
 Born           1   2.2068618168026778E-002
 Born           2   3.7050950253258872E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.8278428122765065     
 Born           1   1.7446851434995966E-002
 Born           2   2.2477873790274997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1942618223543606     
 Born           1   2.2116577740169945E-002
 Born           2   3.7202972547839632E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7660121782658673     
 Born           1   2.1393868682850467E-002
 Born           2   3.4898108558976719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7658151729768323     
 Born           1   2.1393868682855373E-002
 Born           2   3.4898108564632046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5301925146346864     
 Born           1   2.1393868682880679E-002
 Born           2   3.4898108546720464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7659852495731667     
 Born           1   2.2116577740169677E-002
 Born           2   3.7202972537825358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5318004316576443     
 Born           1   2.1393868682859706E-002
 Born           2   3.4898108551895442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5316034263549039     
 Born           1   2.1393868682854623E-002
 Born           2   3.4898108547297897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5318004224576756     
 Born           1   2.2116577740169386E-002
 Born           2   3.7202972551034729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7660121782658615     
 Born           1   2.1393868682853302E-002
 Born           2   3.4898108567871595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5301925146346331     
 Born           1   2.1393868682852854E-002
 Born           2   3.4898108561938048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7658151729772720     
 Born           1   2.1393868682861777E-002
 Born           2   3.4898108550503584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7659852495730268     
 Born           1   2.2116577740145353E-002
 Born           2   3.7202972521804543E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.9524508506586     
 Born           1   1.7446851434995966E-002
 Born           2   2.2477873790274997E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5864848494735622     
 Born           1   2.2116577740169945E-002
 Born           2   3.7202972547839632E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7660121782658673     
 Born           1   2.1393868682850467E-002
 Born           2   3.4898108558976719E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7658151729768323     
 Born           1   2.1393868682855373E-002
 Born           2   3.4898108564632046E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5301925146346864     
 Born           1   2.1393868682880679E-002
 Born           2   3.4898108546720464E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7659852495731667     
 Born           1   2.2116577740169677E-002
 Born           2   3.7202972537825358E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5318004316576443     
 Born           1   2.1393868682859706E-002
 Born           2   3.4898108551895442E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5316034263549039     
 Born           1   2.1393868682854623E-002
 Born           2   3.4898108547297897E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5318004224576756     
 Born           1   2.2116577740169386E-002
 Born           2   3.7202972551034729E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7660121782658615     
 Born           1   2.1393868682853302E-002
 Born           2   3.4898108567871595E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5301925146346331     
 Born           1   2.1393868682852854E-002
 Born           2   3.4898108561938048E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7658151729772720     
 Born           1   2.1393868682861777E-002
 Born           2   3.4898108550503584E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7659852495730268     
 Born           1   2.2116577740145353E-002
 Born           2   3.7202972521804543E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.6373118985343220     
 Born           1   1.7499331942586925E-002
 Born           2   2.2602421986801891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2337196124484215     
 Born           1   2.2188754740402619E-002
 Born           2   3.7428179434362776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7451712241898938     
 Born           1   2.1462498459216852E-002
 Born           2   3.5106855009919323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7449746272566600     
 Born           1   2.1462498459224887E-002
 Born           2   3.5106854984980742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4885227751206340     
 Born           1   2.1462498459222479E-002
 Born           2   3.5106854992822925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7451452662665976     
 Born           1   2.2188754740398657E-002
 Born           2   3.7428179426101989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4901199024352163     
 Born           1   2.1462498459218007E-002
 Born           2   3.5106855003804788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4899233054883743     
 Born           1   2.1462498459219603E-002
 Born           2   3.5106854985337952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4901198934318636     
 Born           1   2.2188754740408691E-002
 Born           2   3.7428179433870345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7451712241898849     
 Born           1   2.1462498459231288E-002
 Born           2   3.5106854978611352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4885227751205781     
 Born           1   2.1462498459220644E-002
 Born           2   3.5106855009232752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7449746272570912     
 Born           1   2.1462498459219492E-002
 Born           2   3.5106855004474764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7451452662664582     
 Born           1   2.2188754740394594E-002
 Born           2   3.7428179454817469E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.0200155280440     
 Born           1   1.7499331942586925E-002
 Born           2   2.2602421986801891E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6243963248831053     
 Born           1   2.2188754740402619E-002
 Born           2   3.7428179434362776E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7451712241898938     
 Born           1   2.1462498459216852E-002
 Born           2   3.5106855009919323E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7449746272566600     
 Born           1   2.1462498459224887E-002
 Born           2   3.5106854984980742E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4885227751206340     
 Born           1   2.1462498459222479E-002
 Born           2   3.5106854992822925E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7451452662665976     
 Born           1   2.2188754740398657E-002
 Born           2   3.7428179426101989E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4901199024352163     
 Born           1   2.1462498459218007E-002
 Born           2   3.5106855003804788E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4899233054883743     
 Born           1   2.1462498459219603E-002
 Born           2   3.5106854985337952E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4901198934318636     
 Born           1   2.2188754740408691E-002
 Born           2   3.7428179433870345E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7451712241898849     
 Born           1   2.1462498459231288E-002
 Born           2   3.5106854978611352E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4885227751205781     
 Born           1   2.1462498459220644E-002
 Born           2   3.5106855009232752E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7449746272570912     
 Born           1   2.1462498459219492E-002
 Born           2   3.5106855004474764E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7451452662664582     
 Born           1   2.2188754740394594E-002
 Born           2   3.7428179454817469E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.3503362288075529     
 Born           1   1.7572037871784518E-002
 Born           2   2.2771302221013399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2870614755225303     
 Born           1   2.2288346078160860E-002
 Born           2   3.7732821218487280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7186020161849940     
 Born           1   2.1557265895253853E-002
 Born           2   3.5389305915069395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7184059481870335     
 Born           1   2.1557265895283589E-002
 Born           2   3.5389305893289827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4353998852733962     
 Born           1   2.1557265895301863E-002
 Born           2   3.5389305884512980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7185772902012024     
 Born           1   2.2288346078163605E-002
 Born           2   3.7732821213549992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4369832470520576     
 Born           1   2.1557265895278413E-002
 Born           2   3.5389305888125481E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4367871790406008     
 Born           1   2.1557265895298189E-002
 Born           2   3.5389305885429571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4369832382980432     
 Born           1   2.2288346078160579E-002
 Born           2   3.7732821222559652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7186020161849824     
 Born           1   2.1557265895260955E-002
 Born           2   3.5389305912936472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4353998852733421     
 Born           1   2.1557265895265101E-002
 Born           2   3.5389305895646361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7184059481874598     
 Born           1   2.1557265895258162E-002
 Born           2   3.5389305913529103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7185772902010670     
 Born           1   2.2288346078195801E-002
 Born           2   3.7732821186585790E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.2443467034693     
 Born           1   1.7572037871784518E-002
 Born           2   2.2771302221013399E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6757175051997049     
 Born           1   2.2288346078160860E-002
 Born           2   3.7732821218487280E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7186020161849940     
 Born           1   2.1557265895253853E-002
 Born           2   3.5389305915069395E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7184059481870335     
 Born           1   2.1557265895283589E-002
 Born           2   3.5389305893289827E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4353998852733962     
 Born           1   2.1557265895301863E-002
 Born           2   3.5389305884512980E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7185772902012024     
 Born           1   2.2288346078163605E-002
 Born           2   3.7732821213549992E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4369832470520576     
 Born           1   2.1557265895278413E-002
 Born           2   3.5389305888125481E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4367871790406008     
 Born           1   2.1557265895298189E-002
 Born           2   3.5389305885429571E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4369832382980432     
 Born           1   2.2288346078160579E-002
 Born           2   3.7732821222559652E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7186020161849824     
 Born           1   2.1557265895260955E-002
 Born           2   3.5389305912936472E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4353998852733421     
 Born           1   2.1557265895265101E-002
 Born           2   3.5389305895646361E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7184059481874598     
 Born           1   2.1557265895258162E-002
 Born           2   3.5389305913529103E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7185772902010670     
 Born           1   2.2288346078195801E-002
 Born           2   3.7732821186585790E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.837838904133836     
 Born           1   1.7668268483696688E-002
 Born           2   2.2989440734309650E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3557177162892193     
 Born           1   2.2419569902472857E-002
 Born           2   3.8125227272625468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6868207977981156     
 Born           1   2.1682237766558740E-002
 Born           2   3.5753241578021850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6866253745792248     
 Born           1   2.1682237766536369E-002
 Born           2   3.5753241604640267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3718560390632488     
 Born           1   2.1682237766559937E-002
 Born           2   3.5753241601141404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6867975372169748     
 Born           1   2.2419569902471879E-002
 Born           2   3.8125227265475216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3734229201651216     
 Born           1   2.1682237766540727E-002
 Born           2   3.5753241596323379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3732274969328637     
 Born           1   2.1682237766548554E-002
 Born           2   3.5753241601242167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3734229117074559     
 Born           1   2.2419569902468000E-002
 Born           2   3.8125227275904319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6868207977981045     
 Born           1   2.1682237766546528E-002
 Born           2   3.5753241581823029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3718560390631991     
 Born           1   2.1682237766539089E-002
 Born           2   3.5753241593307312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6866253745796409     
 Born           1   2.1682237766541317E-002
 Born           2   3.5753241576548216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6867975372168371     
 Born           1   2.2419569902482561E-002
 Born           2   3.8125227276849012E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.8460266871325     
 Born           1   1.7668268483696688E-002
 Born           2   2.2989440734309650E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7418722577687618     
 Born           1   2.2419569902472857E-002
 Born           2   3.8125227272625468E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6868207977981156     
 Born           1   2.1682237766558740E-002
 Born           2   3.5753241578021850E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6866253745792248     
 Born           1   2.1682237766536369E-002
 Born           2   3.5753241604640267E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3718560390632488     
 Born           1   2.1682237766559937E-002
 Born           2   3.5753241601141404E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6867975372169748     
 Born           1   2.2419569902471879E-002
 Born           2   3.8125227265475216E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3734229201651216     
 Born           1   2.1682237766540727E-002
 Born           2   3.5753241596323379E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3732274969328637     
 Born           1   2.1682237766548554E-002
 Born           2   3.5753241601242167E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3734229117074559     
 Born           1   2.2419569902468000E-002
 Born           2   3.8125227275904319E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6868207977981045     
 Born           1   2.1682237766546528E-002
 Born           2   3.5753241581823029E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3718560390631991     
 Born           1   2.1682237766539089E-002
 Born           2   3.5753241593307312E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6866253745796409     
 Born           1   2.1682237766541317E-002
 Born           2   3.5753241576548216E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6867975372168371     
 Born           1   2.2419569902482561E-002
 Born           2   3.8125227276849012E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.045241570022130     
 Born           1   1.7792136810102006E-002
 Born           2   2.3263053335838984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4414819017021694     
 Born           1   2.2587691972887361E-002
 Born           2   3.8615927704957480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6504281511891343     
 Born           1   2.1842489354305567E-002
 Born           2   3.6208495183562377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6502334822310112     
 Born           1   2.1842489354297782E-002
 Born           2   3.6208495176191727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2990920584350061     
 Born           1   2.1842489354294763E-002
 Born           2   3.6208495174960568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6504065577716016     
 Born           1   2.2587691972902821E-002
 Born           2   3.8615927699802173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3006400480364313     
 Born           1   2.1842489354287151E-002
 Born           2   3.6208495193717448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3004453790650921     
 Born           1   2.1842489354289608E-002
 Born           2   3.6208495183791530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3006400399155549     
 Born           1   2.2587691972905374E-002
 Born           2   3.8615927698638661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6504281511891259     
 Born           1   2.1842489354330172E-002
 Born           2   3.6208495162854942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2990920584349599     
 Born           1   2.1842489354283821E-002
 Born           2   3.6208495194808102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6502334822314233     
 Born           1   2.1842489354317488E-002
 Born           2   3.6208495173873933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6504065577714679     
 Born           1   2.2587691972884221E-002
 Born           2   3.8615927712932064E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.0847623850548     
 Born           1   1.7792136810102006E-002
 Born           2   2.3263053335838984E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8246360324874944     
 Born           1   2.2587691972887361E-002
 Born           2   3.8615927704957480E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6504281511891343     
 Born           1   2.1842489354305567E-002
 Born           2   3.6208495183562377E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6502334822310112     
 Born           1   2.1842489354297782E-002
 Born           2   3.6208495176191727E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2990920584350061     
 Born           1   2.1842489354294763E-002
 Born           2   3.6208495174960568E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6504065577716016     
 Born           1   2.2587691972902821E-002
 Born           2   3.8615927699802173E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3006400480364313     
 Born           1   2.1842489354287151E-002
 Born           2   3.6208495193717448E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3004453790650921     
 Born           1   2.1842489354289608E-002
 Born           2   3.6208495183791530E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3006400399155549     
 Born           1   2.2587691972905374E-002
 Born           2   3.8615927698638661E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6504281511891259     
 Born           1   2.1842489354330172E-002
 Born           2   3.6208495162854942E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2990920584349599     
 Born           1   2.1842489354283821E-002
 Born           2   3.6208495194808102E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6502334822314233     
 Born           1   2.1842489354317488E-002
 Born           2   3.6208495173873933E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6504065577714679     
 Born           1   2.2587691972884221E-002
 Born           2   3.8615927712932064E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.946431528656266     
 Born           1   1.7948581911030412E-002
 Born           2   2.3599713043817586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5464980280657432     
 Born           1   2.2799046873976072E-002
 Born           2   3.9217782541707738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6100834573793001     
 Born           1   2.2044123905352628E-002
 Born           2   3.6767071515534504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6098896443241522     
 Born           1   2.2044123905338560E-002
 Born           2   3.6767071538520322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2184263281162755     
 Born           1   2.2044123905342699E-002
 Born           2   3.6767071529266345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6100636985388981     
 Born           1   2.2799046873976585E-002
 Born           2   3.9217782549299016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2199533505286260     
 Born           1   2.2044123905352344E-002
 Born           2   3.6767071501637797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2197595374604013     
 Born           1   2.2044123905341512E-002
 Born           2   3.6767071526358420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2199533427779041     
 Born           1   2.2799046873975770E-002
 Born           2   3.9217782535410617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6100834573792895     
 Born           1   2.2044123905355970E-002
 Born           2   3.6767071530283191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2184263281162302     
 Born           1   2.2044123905344212E-002
 Born           2   3.6767071512149252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6098896443245510     
 Born           1   2.2044123905361472E-002
 Born           2   3.6767071510073263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6100636985387666     
 Born           1   2.2799046873990973E-002
 Born           2   3.9217782521616902E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.2516208485140     
 Born           1   1.7948581911030412E-002
 Born           2   2.3599713043817586E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9261144275462367     
 Born           1   2.2799046873976072E-002
 Born           2   3.9217782541707738E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6100834573793001     
 Born           1   2.2044123905352628E-002
 Born           2   3.6767071515534504E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6098896443241522     
 Born           1   2.2044123905338560E-002
 Born           2   3.6767071538520322E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2184263281162755     
 Born           1   2.2044123905342699E-002
 Born           2   3.6767071529266345E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6100636985388981     
 Born           1   2.2799046873976585E-002
 Born           2   3.9217782549299016E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2199533505286260     
 Born           1   2.2044123905352344E-002
 Born           2   3.6767071501637797E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2197595374604013     
 Born           1   2.2044123905341512E-002
 Born           2   3.6767071526358420E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2199533427779041     
 Born           1   2.2799046873975770E-002
 Born           2   3.9217782535410617E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6100834573792895     
 Born           1   2.2044123905355970E-002
 Born           2   3.6767071530283191E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2184263281162302     
 Born           1   2.2044123905344212E-002
 Born           2   3.6767071512149252E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6098896443245510     
 Born           1   2.2044123905361472E-002
 Born           2   3.6767071510073263E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6100636985387666     
 Born           1   2.2799046873990973E-002
 Born           2   3.9217782521616902E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.539455039908205     
 Born           1   1.8143364715680260E-002
 Born           2   2.4008404320994109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6731987317181396     
 Born           1   2.3061040645456572E-002
 Born           2   3.9946093916055217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5683743086007143     
 Born           1   2.2294273952924715E-002
 Born           2   3.7443249658140143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5662782832847713     
 Born           1   2.2294273952908922E-002
 Born           2   3.7443249677259818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1415471733174414     
 Born           1   2.2294273952929752E-002
 Born           2   3.7443249666596310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731728816403625     
 Born           1   2.3061040645450774E-002
 Born           2   3.9946093905611118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1327316455197893     
 Born           1   2.2294273952918862E-002
 Born           2   3.7443249664468624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1415471733140556     
 Born           1   2.2294273952917554E-002
 Born           2   3.7443249674267372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1327316381652759     
 Born           1   2.3061040645455447E-002
 Born           2   3.9946093913659957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5683743086009199     
 Born           1   2.2294273952925152E-002
 Born           2   3.7443249662159531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1415471733174023     
 Born           1   2.2294273952904984E-002
 Born           2   3.7443249672490765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5662782832851527     
 Born           1   2.2294273952913207E-002
 Born           2   3.7443249661588719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5731728816401098     
 Born           1   2.3061040645458272E-002
 Born           2   3.9946093888938250E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.6598146502895     
 Born           1   1.8143364715680260E-002
 Born           2   2.4008404320994109E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0486685987748015     
 Born           1   2.3061040645456572E-002
 Born           2   3.9946093916055217E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5683743086007143     
 Born           1   2.2294273952924715E-002
 Born           2   3.7443249658140143E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5662782832847713     
 Born           1   2.2294273952908922E-002
 Born           2   3.7443249677259818E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1415471733174414     
 Born           1   2.2294273952929752E-002
 Born           2   3.7443249666596310E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5731728816403625     
 Born           1   2.3061040645450774E-002
 Born           2   3.9946093905611118E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1327316455197893     
 Born           1   2.2294273952918862E-002
 Born           2   3.7443249664468624E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1415471733140556     
 Born           1   2.2294273952917554E-002
 Born           2   3.7443249674267372E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1327316381652759     
 Born           1   2.3061040645455447E-002
 Born           2   3.9946093913659957E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5683743086009199     
 Born           1   2.2294273952925152E-002
 Born           2   3.7443249662159531E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1415471733174023     
 Born           1   2.2294273952904984E-002
 Born           2   3.7443249672490765E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5662782832851527     
 Born           1   2.2294273952913207E-002
 Born           2   3.7443249661588719E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5731728816401098     
 Born           1   2.3061040645458272E-002
 Born           2   3.9946093888938250E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.849916400465510     
 Born           1   1.8383026158727840E-002
 Born           2   2.4499533449783319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8241407827255935     
 Born           1   2.3382108989312325E-002
 Born           2   4.0818652105089953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5798436827346358     
 Born           1   2.2601059575343134E-002
 Born           2   3.8253623013724975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5200630485774078     
 Born           1   2.2601059575316954E-002
 Born           2   3.8253623013805633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1645660935775863     
 Born           1   2.2601059575354292E-002
 Born           2   3.8253623001556886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5847224298484770     
 Born           1   2.3382108989301806E-002
 Born           2   4.0818652105915017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0403022041987064     
 Born           1   2.2601059575340390E-002
 Born           2   3.8253623006927956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1645660935741766     
 Born           1   2.2601059575344883E-002
 Born           2   3.8253623003328994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0403021972592237     
 Born           1   2.3382108989309890E-002
 Born           2   4.0818652105133314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5798436827348423     
 Born           1   2.2601059575340577E-002
 Born           2   3.8253623020728264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1645660935775517     
 Born           1   2.2601059575335553E-002
 Born           2   3.8253623006870683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5200630485777813     
 Born           1   2.2601059575354781E-002
 Born           2   3.8253623006923822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5847224298482265     
 Born           1   2.3382108989295703E-002
 Born           2   4.0818652126464335E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.6336107878791     
 Born           1   1.8383026158727840E-002
 Born           2   2.4499533449783319E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1947318461826058     
 Born           1   2.3382108989312325E-002
 Born           2   4.0818652105089953E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5798436827346358     
 Born           1   2.2601059575343134E-002
 Born           2   3.8253623013724975E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5200630485774078     
 Born           1   2.2601059575316954E-002
 Born           2   3.8253623013805633E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1645660935775863     
 Born           1   2.2601059575354292E-002
 Born           2   3.8253623001556886E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5847224298484770     
 Born           1   2.3382108989301806E-002
 Born           2   4.0818652105915017E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0403022041987064     
 Born           1   2.2601059575340390E-002
 Born           2   3.8253623006927956E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1645660935741766     
 Born           1   2.2601059575344883E-002
 Born           2   3.8253623003328994E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0403021972592237     
 Born           1   2.3382108989309890E-002
 Born           2   4.0818652105133314E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5798436827348423     
 Born           1   2.2601059575340577E-002
 Born           2   3.8253623020728264E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1645660935775517     
 Born           1   2.2601059575335553E-002
 Born           2   3.8253623006870683E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5200630485777813     
 Born           1   2.2601059575354781E-002
 Born           2   3.8253623006923822E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5847224298482265     
 Born           1   2.3382108989295703E-002
 Born           2   4.0818652126464335E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.937569528201013     
 Born           1   1.8674769620262266E-002
 Born           2   2.5084837568849762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0016397141266049     
 Born           1   2.3771584842052877E-002
 Born           2   4.1855623708539898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5956299943944652     
 Born           1   2.2973459043530819E-002
 Born           2   3.9216991393978506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4718226370239789     
 Born           1   2.2973459043497811E-002
 Born           2   3.9216991422858589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1962349168378283     
 Born           1   2.2973459043518666E-002
 Born           2   3.9216991421602514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6006049440540178     
 Born           1   2.3771584842053651E-002
 Born           2   4.1855623708650284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9438223897437039     
 Born           1   2.2973459043508646E-002
 Born           2   3.9216991398397023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1962349168343698     
 Born           1   2.2973459043497287E-002
 Born           2   3.9216991430023492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9438223832312804     
 Born           1   2.3771584842046022E-002
 Born           2   4.1855623701316910E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5956299943946748     
 Born           1   2.2973459043530160E-002
 Born           2   3.9216991401384447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1962349168377946     
 Born           1   2.2973459043504500E-002
 Born           2   3.9216991417151295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4718226370243381     
 Born           1   2.2973459043532974E-002
 Born           2   3.9216991400752358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6006049440537549     
 Born           1   2.3771584842053470E-002
 Born           2   4.1855623702652714E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.49445788651076     
 Born           1   1.8674769620262266E-002
 Born           2   2.5084837568849762E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3664168341624228     
 Born           1   2.3771584842052877E-002
 Born           2   4.1855623708539898E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5956299943944652     
 Born           1   2.2973459043530819E-002
 Born           2   3.9216991393978506E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4718226370239789     
 Born           1   2.2973459043497811E-002
 Born           2   3.9216991422858589E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1962349168378283     
 Born           1   2.2973459043518666E-002
 Born           2   3.9216991421602514E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6006049440540178     
 Born           1   2.3771584842053651E-002
 Born           2   4.1855623708650284E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9438223897437039     
 Born           1   2.2973459043508646E-002
 Born           2   3.9216991398397023E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1962349168343698     
 Born           1   2.2973459043497287E-002
 Born           2   3.9216991430023492E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9438223832312804     
 Born           1   2.3771584842046022E-002
 Born           2   4.1855623701316910E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5956299943946748     
 Born           1   2.2973459043530160E-002
 Born           2   3.9216991401384447E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1962349168377946     
 Born           1   2.2973459043504500E-002
 Born           2   3.9216991417151295E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4718226370243381     
 Born           1   2.2973459043532974E-002
 Born           2   3.9216991400752358E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6006049440537549     
 Born           1   2.3771584842053470E-002
 Born           2   4.1855623702652714E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.903907479740013     
 Born           1   1.9026202346551235E-002
 Born           2   2.5777093772809132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2070351467455245     
 Born           1   2.4239395750493685E-002
 Born           2   4.3079121845254933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6165385550624038     
 Born           1   2.3421015201699986E-002
 Born           2   4.0353955872154532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4219593332868263     
 Born           1   2.3421015201718243E-002
 Born           2   4.0353955860074534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2381664674485711     
 Born           1   2.3421015201708244E-002
 Born           2   4.0353955870236829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6216279372620894     
 Born           1   2.4239395750497199E-002
 Born           2   4.3079121846119225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8440967337337408     
 Born           1   2.3421015201697697E-002
 Born           2   4.0353955869600497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2381664674450699     
 Born           1   2.3421015201706356E-002
 Born           2   4.0353955869009377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8440967276543470     
 Born           1   2.4239395750496832E-002
 Born           2   4.3079121843692774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6165385550626188     
 Born           1   2.3421015201726968E-002
 Born           2   4.0353955866084084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2381664674485391     
 Born           1   2.3421015201695285E-002
 Born           2   4.0353955868875173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4219593332871763     
 Born           1   2.3421015201697280E-002
 Born           2   4.0353955875356710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6216279372618314     
 Born           1   2.4239395750500017E-002
 Born           2   4.3079121838139694E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.54270218283864     
 Born           1   1.9026202346551235E-002
 Born           2   2.5777093772809132E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5647429134226654     
 Born           1   2.4239395750493685E-002
 Born           2   4.3079121845254933E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6165385550624038     
 Born           1   2.3421015201699986E-002
 Born           2   4.0353955872154532E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4219593332868263     
 Born           1   2.3421015201718243E-002
 Born           2   4.0353955860074534E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2381664674485711     
 Born           1   2.3421015201708244E-002
 Born           2   4.0353955870236829E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6216279372620894     
 Born           1   2.4239395750497199E-002
 Born           2   4.3079121846119225E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8440967337337408     
 Born           1   2.3421015201697697E-002
 Born           2   4.0353955869600497E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2381664674450699     
 Born           1   2.3421015201706356E-002
 Born           2   4.0353955869009377E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8440967276543470     
 Born           1   2.4239395750496832E-002
 Born           2   4.3079121843692774E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6165385550626188     
 Born           1   2.3421015201726968E-002
 Born           2   4.0353955866084084E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2381664674485391     
 Born           1   2.3421015201695285E-002
 Born           2   4.0353955868875173E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4219593332871763     
 Born           1   2.3421015201697280E-002
 Born           2   4.0353955875356710E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6216279372618314     
 Born           1   2.4239395750500017E-002
 Born           2   4.3079121838139694E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.895220363183860     
 Born           1   1.9444827664167452E-002
 Born           2   2.6589459462505713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4393297926635604     
 Born           1   2.4795459105949522E-002
 Born           2   4.4512186242210703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6433142913890841     
 Born           1   2.3953250526989232E-002
 Born           2   4.1685961470831524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3705710797405519     
 Born           1   2.3953250526979615E-002
 Born           2   4.1685961463564605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2918528138861847     
 Born           1   2.3953250526984392E-002
 Born           2   4.1685961449990231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6485385514754611     
 Born           1   2.4795459105946764E-002
 Born           2   4.4512186245737010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7413210676558233     
 Born           1   2.3953250526980534E-002
 Born           2   4.1685961451173204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2918528138826195     
 Born           1   2.3953250526984389E-002
 Born           2   4.1685961451364952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7413210620104120     
 Born           1   2.4795459105944304E-002
 Born           2   4.4512186247318583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6433142913893017     
 Born           1   2.3953250526991265E-002
 Born           2   4.1685961455614984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2918528138861562     
 Born           1   2.3953250526980625E-002
 Born           2   4.1685961467743181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3705710797408890     
 Born           1   2.3953250526990155E-002
 Born           2   4.1685961471585838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6485385514751965     
 Born           1   2.4795459105949949E-002
 Born           2   4.4512186233441981E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.03235061688611     
 Born           1   1.9444827664167452E-002
 Born           2   2.6589459462505713E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7882275761985635     
 Born           1   2.4795459105949522E-002
 Born           2   4.4512186242210703E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6433142913890841     
 Born           1   2.3953250526989232E-002
 Born           2   4.1685961470831524E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3705710797405519     
 Born           1   2.3953250526979615E-002
 Born           2   4.1685961463564605E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2918528138861847     
 Born           1   2.3953250526984392E-002
 Born           2   4.1685961449990231E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6485385514754611     
 Born           1   2.4795459105946764E-002
 Born           2   4.4512186245737010E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7413210676558233     
 Born           1   2.3953250526980534E-002
 Born           2   4.1685961451173204E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2918528138826195     
 Born           1   2.3953250526984389E-002
 Born           2   4.1685961451364952E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7413210620104120     
 Born           1   2.4795459105944304E-002
 Born           2   4.4512186247318583E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6433142913893017     
 Born           1   2.3953250526991265E-002
 Born           2   4.1685961455614984E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2918528138861562     
 Born           1   2.3953250526980625E-002
 Born           2   4.1685961467743181E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3705710797408890     
 Born           1   2.3953250526990155E-002
 Born           2   4.1685961471585838E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6485385514751965     
 Born           1   2.4795459105949949E-002
 Born           2   4.4512186233441981E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.088017866197468     
 Born           1   1.9937117291999231E-002
 Born           2   2.7534172916846834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6929072296185934     
 Born           1   2.5448566574005779E-002
 Born           2   4.6176731881044321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6765284892434562     
 Born           1   2.4578590066971981E-002
 Born           2   4.3233377265477035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3232827778396361     
 Born           1   2.4578590066949599E-002
 Born           2   4.3233377261284859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3584385129194692     
 Born           1   2.4578590066970010E-002
 Born           2   4.3233377267464987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6819100578203274     
 Born           1   2.5448566573999114E-002
 Born           2   4.6176731891811560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6422738565191235     
 Born           1   2.4578590066947677E-002
 Born           2   4.3233377288600743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3584385129158347     
 Born           1   2.4578590066970708E-002
 Born           2   4.3233377260349422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6423496265109163     
 Born           1   2.5448566574004444E-002
 Born           2   4.6176731893319943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6765284892436743     
 Born           1   2.4578590066969826E-002
 Born           2   4.3233377270314054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3584385129194256     
 Born           1   2.4578590066954110E-002
 Born           2   4.3233377288996985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3232827778391951     
 Born           1   2.4578590066975908E-002
 Born           2   4.3233377267845820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6819100578200548     
 Born           1   2.5448566574010460E-002
 Born           2   4.6176731897800862E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.13545492139951     
 Born           1   1.9937117291999231E-002
 Born           2   2.7534172916846834E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0305588594834045     
 Born           1   2.5448566574005779E-002
 Born           2   4.6176731881044321E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6765284892434562     
 Born           1   2.4578590066971981E-002
 Born           2   4.3233377265477035E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3232827778396361     
 Born           1   2.4578590066949599E-002
 Born           2   4.3233377261284859E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3584385129194692     
 Born           1   2.4578590066970010E-002
 Born           2   4.3233377267464987E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6819100578203274     
 Born           1   2.5448566573999114E-002
 Born           2   4.6176731891811560E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6422738565191235     
 Born           1   2.4578590066947677E-002
 Born           2   4.3233377288600743E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3584385129158347     
 Born           1   2.4578590066970708E-002
 Born           2   4.3233377260349422E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6423496265109163     
 Born           1   2.5448566574004444E-002
 Born           2   4.6176731893319943E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6765284892436743     
 Born           1   2.4578590066969826E-002
 Born           2   4.3233377270314054E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3584385129194256     
 Born           1   2.4578590066954110E-002
 Born           2   4.3233377288996985E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3232827778391951     
 Born           1   2.4578590066975908E-002
 Born           2   4.3233377267845820E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6819100578200548     
 Born           1   2.5448566574010460E-002
 Born           2   4.6176731897800862E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.636815154432508     
 Born           1   2.0506914059508434E-002
 Born           2   2.8620204808774809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9542821525222305     
 Born           1   2.6204450929741514E-002
 Born           2   4.8089798820283324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7163954254234799     
 Born           1   2.5302497264260555E-002
 Born           2   4.5011990881679320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3579779397939706     
 Born           1   2.5302497264225877E-002
 Born           2   4.5011990865866225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4383534464908241     
 Born           1   2.5302497264248550E-002
 Born           2   4.5011990867405046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7219580617252408     
 Born           1   2.6204450929736341E-002
 Born           2   4.8089798828724035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7115234526988088     
 Born           1   2.5302497264246198E-002
 Born           2   4.5011990871624179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4383534464871204     
 Born           1   2.5302497264232462E-002
 Born           2   4.5011990864482918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7116021271307407     
 Born           1   2.6204450929749944E-002
 Born           2   4.8089798813160977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7163954254237019     
 Born           1   2.5302497264239044E-002
 Born           2   4.5011990876442143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4383534464907921     
 Born           1   2.5302497264241670E-002
 Born           2   4.5011990875005012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3579779397935083     
 Born           1   2.5302497264253196E-002
 Born           2   4.5011990890863312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7219580617249610     
 Born           1   2.6204450929769814E-002
 Born           2   4.8089798813824651E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.89201198395995     
 Born           1   2.0506914059508434E-002
 Born           2   2.8620204808774809E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2773399504370504     
 Born           1   2.6204450929741514E-002
 Born           2   4.8089798820283324E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7163954254234799     
 Born           1   2.5302497264260555E-002
 Born           2   4.5011990881679320E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3579779397939706     
 Born           1   2.5302497264225877E-002
 Born           2   4.5011990865866225E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4383534464908241     
 Born           1   2.5302497264248550E-002
 Born           2   4.5011990867405046E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7219580617252408     
 Born           1   2.6204450929736341E-002
 Born           2   4.8089798828724035E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7115234526988088     
 Born           1   2.5302497264246198E-002
 Born           2   4.5011990871624179E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4383534464871204     
 Born           1   2.5302497264232462E-002
 Born           2   4.5011990864482918E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7116021271307407     
 Born           1   2.6204450929749944E-002
 Born           2   4.8089798813160977E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7163954254237019     
 Born           1   2.5302497264239044E-002
 Born           2   4.5011990876442143E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4383534464907921     
 Born           1   2.5302497264241670E-002
 Born           2   4.5011990875005012E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3579779397935083     
 Born           1   2.5302497264253196E-002
 Born           2   4.5011990890863312E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7219580617249610     
 Born           1   2.6204450929769814E-002
 Born           2   4.8089798813824651E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.703116359368082     
 Born           1   2.1152847622482030E-002
 Born           2   2.9849317391996205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1988673010913828     
 Born           1   2.7062640252434694E-002
 Born           2   5.0257201098188696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7624900871463591     
 Born           1   2.6124443298347472E-002
 Born           2   4.7027078235089653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3980888840145385     
 Born           1   2.6124443298343614E-002
 Born           2   4.7027078245715295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5307475618167317     
 Born           1   2.6124443298357995E-002
 Born           2   4.7027078226113354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7682575235350377     
 Born           1   2.7062640252428511E-002
 Born           2   5.0257201108754307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7915862058566789     
 Born           1   2.6124443298341560E-002
 Born           2   4.7027078242334807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5307475618129240     
 Born           1   2.6124443298339520E-002
 Born           2   4.7027078238656394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7916681595630219     
 Born           1   2.7062640252428972E-002
 Born           2   5.0257201100273827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7624900871465887     
 Born           1   2.6124443298346740E-002
 Born           2   4.7027078238261873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5307475618166890     
 Born           1   2.6124443298334150E-002
 Born           2   4.7027078230832777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3980888840140531     
 Born           1   2.6124443298351428E-002
 Born           2   4.7027078237732674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7682575235347593     
 Born           1   2.7062640252438125E-002
 Born           2   5.0257201113261864E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.14127007332957     
 Born           1   2.1152847622482030E-002
 Born           2   2.9849317391996205E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5029705781619462     
 Born           1   2.7062640252434694E-002
 Born           2   5.0257201098188696E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7624900871463591     
 Born           1   2.6124443298347472E-002
 Born           2   4.7027078235089653E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3980888840145385     
 Born           1   2.6124443298343614E-002
 Born           2   4.7027078245715295E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5307475618167317     
 Born           1   2.6124443298357995E-002
 Born           2   4.7027078226113354E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7682575235350377     
 Born           1   2.7062640252428511E-002
 Born           2   5.0257201108754307E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7915862058566789     
 Born           1   2.6124443298341560E-002
 Born           2   4.7027078242334807E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5307475618129240     
 Born           1   2.6124443298339520E-002
 Born           2   4.7027078238656394E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7916681595630219     
 Born           1   2.7062640252428972E-002
 Born           2   5.0257201100273827E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7624900871465887     
 Born           1   2.6124443298346740E-002
 Born           2   4.7027078238261873E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5307475618166890     
 Born           1   2.6124443298334150E-002
 Born           2   4.7027078230832777E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3980888840140531     
 Born           1   2.6124443298351428E-002
 Born           2   4.7027078237732674E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7682575235347593     
 Born           1   2.7062640252438125E-002
 Born           2   5.0257201113261864E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.148895813790382     
 Born           1   2.1864478787067692E-002
 Born           2   3.1209980776460533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3908775409836140     
 Born           1   2.8011729050674179E-002
 Born           2   5.2663630397303390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8133463810340409     
 Born           1   2.7033355341883336E-002
 Born           2   4.9264170685436618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4423434638539279     
 Born           1   2.7033355341868938E-002
 Born           2   4.9264170691410640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6326862318050868     
 Born           1   2.7033355341901079E-002
 Born           2   4.9264170691363152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8193399099347762     
 Born           1   2.8011729050677798E-002
 Born           2   5.2663630403065578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8799198325216899     
 Born           1   2.7033355341886368E-002
 Born           2   4.9264170685939308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6326862318011717     
 Born           1   2.7033355341871651E-002
 Born           2   4.9264170697906298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8800054078682891     
 Born           1   2.8011729050668878E-002
 Born           2   5.2663630408191808E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8133463810342758     
 Born           1   2.7033355341882514E-002
 Born           2   4.9264170680332946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6326862318050512     
 Born           1   2.7033355341889206E-002
 Born           2   4.9264170685446715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4423434638534149     
 Born           1   2.7033355341883537E-002
 Born           2   4.9264170688273121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8193399099344840     
 Born           1   2.8011729050668361E-002
 Born           2   5.2663630405744493E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.43442441573472     
 Born           1   2.1864478787067692E-002
 Born           2   3.1209980776460533E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6708886524362523     
 Born           1   2.8011729050674179E-002
 Born           2   5.2663630397303390E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8133463810340409     
 Born           1   2.7033355341883336E-002
 Born           2   4.9264170685436618E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4423434638539279     
 Born           1   2.7033355341868938E-002
 Born           2   4.9264170691410640E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6326862318050868     
 Born           1   2.7033355341901079E-002
 Born           2   4.9264170691363152E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8193399099347762     
 Born           1   2.8011729050677798E-002
 Born           2   5.2663630403065578E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8799198325216899     
 Born           1   2.7033355341886368E-002
 Born           2   4.9264170685939308E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6326862318011717     
 Born           1   2.7033355341871651E-002
 Born           2   4.9264170697906298E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8800054078682891     
 Born           1   2.8011729050668878E-002
 Born           2   5.2663630408191808E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8133463810342758     
 Born           1   2.7033355341882514E-002
 Born           2   4.9264170680332946E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6326862318050512     
 Born           1   2.7033355341889206E-002
 Born           2   4.9264170685446715E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4423434638534149     
 Born           1   2.7033355341883537E-002
 Born           2   4.9264170688273121E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8193399099344840     
 Born           1   2.8011729050668361E-002
 Born           2   5.2663630405744493E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.485096519738619     
 Born           1   2.2617229030611318E-002
 Born           2   3.2669038111012252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0437626617898426     
 Born           1   2.9023075049254776E-002
 Born           2   5.5258903688998963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8659574039505320     
 Born           1   2.8001555724613457E-002
 Born           2   5.1676237373979804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4881314215207118     
 Born           1   2.8001555724584751E-002
 Born           2   5.1676237371450151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7381493752375148     
 Born           1   2.8001555724588477E-002
 Born           2   5.1676237376299502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8721920432631611     
 Born           1   2.9023075049273702E-002
 Born           2   5.5258903669546824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9713088737765432     
 Born           1   2.8001555724591395E-002
 Born           2   5.1676237375205617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7381493752334984     
 Born           1   2.8001555724582829E-002
 Born           2   5.1676237366523265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9713983239266026     
 Born           1   2.9023075049262791E-002
 Born           2   5.5258903684153704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8659574039507691     
 Born           1   2.8001555724596585E-002
 Born           2   5.1676237377631370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7381493752374730     
 Born           1   2.8001555724592769E-002
 Born           2   5.1676237381721902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4881314215201686     
 Born           1   2.8001555724609571E-002
 Born           2   5.1676237367095453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8721920432628614     
 Born           1   2.9023075049265643E-002
 Born           2   5.5258903679831702E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.94484077081290     
 Born           1   2.2617229030611318E-002
 Born           2   3.2669038111012252E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0437626617898426     
 Born           1   2.9023075049254776E-002
 Born           2   5.5258903688998963E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8659574039505320     
 Born           1   2.8001555724613457E-002
 Born           2   5.1676237373979804E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4881314215207118     
 Born           1   2.8001555724584751E-002
 Born           2   5.1676237371450151E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7381493752375148     
 Born           1   2.8001555724588477E-002
 Born           2   5.1676237376299502E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8721920432631611     
 Born           1   2.9023075049273702E-002
 Born           2   5.5258903669546824E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9713088737765432     
 Born           1   2.8001555724591395E-002
 Born           2   5.1676237375205617E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7381493752334984     
 Born           1   2.8001555724582829E-002
 Born           2   5.1676237366523265E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9713983239266026     
 Born           1   2.9023075049262791E-002
 Born           2   5.5258903684153704E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8659574039507691     
 Born           1   2.8001555724596585E-002
 Born           2   5.1676237377631370E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7381493752374730     
 Born           1   2.8001555724592769E-002
 Born           2   5.1676237381721902E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4881314215201686     
 Born           1   2.8001555724609571E-002
 Born           2   5.1676237367095453E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8721920432628614     
 Born           1   2.9023075049265643E-002
 Born           2   5.5258903679831702E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.456783529060154     
 Born           1   2.3367142239195886E-002
 Born           2   3.4162462290134690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7878233806906305     
 Born           1   3.0044071478745226E-002
 Born           2   5.7942254735083364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9153074713485774     
 Born           1   2.8978304123462622E-002
 Born           2   5.4169063567489579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5310976452585763     
 Born           1   2.8978304123435845E-002
 Born           2   5.4169063559544329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8370939734567591     
 Born           1   2.8978304123446836E-002
 Born           2   5.4169063566831333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9217865897835562     
 Born           1   3.0044071478748990E-002
 Born           2   5.7942254732473208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0570524144671793     
 Born           1   2.8978304123439616E-002
 Born           2   5.4169063567539473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8370939734526353     
 Born           1   2.8978304123436216E-002
 Born           2   5.4169063565564172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0571458227853787     
 Born           1   3.0044071478736015E-002
 Born           2   5.7942254737220957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9153074713488216     
 Born           1   2.8978304123444612E-002
 Born           2   5.4169063567576166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8370939734567227     
 Born           1   2.8978304123451266E-002
 Born           2   5.4169063558633633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5310976452579999     
 Born           1   2.8978304123456800E-002
 Born           2   5.4169063570453280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9217865897832493     
 Born           1   3.0044071478758070E-002
 Born           2   5.7942254728419024E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.42515851172800     
 Born           1   2.3367142239195886E-002
 Born           2   3.4162462290134690E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7878233806906305     
 Born           1   3.0044071478745226E-002
 Born           2   5.7942254735083364E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9153074713485774     
 Born           1   2.8978304123462622E-002
 Born           2   5.4169063567489579E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5310976452585763     
 Born           1   2.8978304123435845E-002
 Born           2   5.4169063559544329E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8370939734567591     
 Born           1   2.8978304123446836E-002
 Born           2   5.4169063566831333E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9217865897835562     
 Born           1   3.0044071478748990E-002
 Born           2   5.7942254732473208E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0570524144671793     
 Born           1   2.8978304123439616E-002
 Born           2   5.4169063567539473E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8370939734526353     
 Born           1   2.8978304123436216E-002
 Born           2   5.4169063565564172E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0571458227853787     
 Born           1   3.0044071478736015E-002
 Born           2   5.7942254737220957E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9153074713488216     
 Born           1   2.8978304123444612E-002
 Born           2   5.4169063567576166E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8370939734567227     
 Born           1   2.8978304123451266E-002
 Born           2   5.4169063558633633E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5310976452579999     
 Born           1   2.8978304123456800E-002
 Born           2   5.4169063570453280E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9217865897832493     
 Born           1   3.0044071478758070E-002
 Born           2   5.7942254728419024E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.561150830921797     
 Born           1   2.4048404836934011E-002
 Born           2   3.5589510381303770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5489753661352488     
 Born           1   3.0994370278166858E-002
 Born           2   6.0551215633077837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9542548607741850     
 Born           1   2.9886197121029391E-002
 Born           2   5.6590942149606898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5650397823606461     
 Born           1   2.9886197121013085E-002
 Born           2   5.6590942165267765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9152186414017232     
 Born           1   2.9886197121022189E-002
 Born           2   5.6590942163257939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9609638870961130     
 Born           1   3.0994370278159277E-002
 Born           2   6.0551215638216888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1247600023362150     
 Born           1   2.9886197121016124E-002
 Born           2   5.6590942160374130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9152186413975034     
 Born           1   2.9886197121013966E-002
 Born           2   5.6590942163390130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1248571864811767     
 Born           1   3.0994370278157421E-002
 Born           2   6.0551215642874356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9542548607744274     
 Born           1   2.9886197121029679E-002
 Born           2   5.6590942160537743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9152186414016805     
 Born           1   2.9886197121008436E-002
 Born           2   5.6590942156690594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5650397823600426     
 Born           1   2.9886197121024877E-002
 Born           2   5.6590942144937700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9609638870958030     
 Born           1   3.0994370278141968E-002
 Born           2   6.0551215640328372E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.30011818750700     
 Born           1   2.4048404836934011E-002
 Born           2   3.5589510381303770E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5489753661352488     
 Born           1   3.0994370278166858E-002
 Born           2   6.0551215633077837E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9542548607741850     
 Born           1   2.9886197121029391E-002
 Born           2   5.6590942149606898E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5650397823606461     
 Born           1   2.9886197121013085E-002
 Born           2   5.6590942165267765E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9152186414017232     
 Born           1   2.9886197121022189E-002
 Born           2   5.6590942163257939E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9609638870961130     
 Born           1   3.0994370278159277E-002
 Born           2   6.0551215638216888E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1247600023362150     
 Born           1   2.9886197121016124E-002
 Born           2   5.6590942160374130E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9152186413975034     
 Born           1   2.9886197121013966E-002
 Born           2   5.6590942163390130E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1248571864811767     
 Born           1   3.0994370278157421E-002
 Born           2   6.0551215642874356E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9542548607744274     
 Born           1   2.9886197121029679E-002
 Born           2   5.6590942160537743E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9152186414016805     
 Born           1   2.9886197121008436E-002
 Born           2   5.6590942156690594E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5650397823600426     
 Born           1   2.9886197121024877E-002
 Born           2   5.6590942144937700E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9609638870958030     
 Born           1   3.0994370278141968E-002
 Born           2   6.0551215640328372E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   59.013662815766267     
 Born           1   2.4578624654872910E-002
 Born           2   3.6818221331142784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2584358097766728     
 Born           1   3.1771048909226572E-002
 Born           2   6.2867673814269009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9742707601183009     
 Born           1   3.0626193009770930E-002
 Born           2   5.8738419040300722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5825492726028845     
 Born           1   3.0626193009754599E-002
 Born           2   5.8738419050092531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9554425730872165     
 Born           1   3.0626193009774452E-002
 Born           2   5.8738419049828541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9811719412116786     
 Born           1   3.1771048909228772E-002
 Born           2   6.2867673808293022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1596328315272943     
 Born           1   3.0626193009768279E-002
 Born           2   5.8738419038186683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9554425730829301     
 Born           1   3.0626193009746117E-002
 Born           2   5.8738419063873981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1597332608582924     
 Born           1   3.1771048909227079E-002
 Born           2   6.2867673814588835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9742707601185434     
 Born           1   3.0626193009761216E-002
 Born           2   5.8738419055758687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9554425730871738     
 Born           1   3.0626193009752271E-002
 Born           2   5.8738419045864251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5825492726022556     
 Born           1   3.0626193009776394E-002
 Born           2   5.8738419033736467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9811719412113700     
 Born           1   3.1771048909241595E-002
 Born           2   6.2867673808739605E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   851.99536048877985     
 Born           1   2.4578624654872910E-002
 Born           2   3.6818221331142784E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2584358097766728     
 Born           1   3.1771048909226572E-002
 Born           2   6.2867673814269009E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9742707601183009     
 Born           1   3.0626193009770930E-002
 Born           2   5.8738419040300722E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5825492726028845     
 Born           1   3.0626193009754599E-002
 Born           2   5.8738419050092531E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9554425730872165     
 Born           1   3.0626193009774452E-002
 Born           2   5.8738419049828541E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9811719412116786     
 Born           1   3.1771048909228772E-002
 Born           2   6.2867673808293022E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1596328315272943     
 Born           1   3.0626193009768279E-002
 Born           2   5.8738419038186683E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9554425730829301     
 Born           1   3.0626193009746117E-002
 Born           2   5.8738419063873981E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1597332608582924     
 Born           1   3.1771048909227079E-002
 Born           2   6.2867673814588835E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9742707601185434     
 Born           1   3.0626193009761216E-002
 Born           2   5.8738419055758687E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9554425730871738     
 Born           1   3.0626193009752271E-002
 Born           2   5.8738419045864251E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5825492726022556     
 Born           1   3.0626193009776394E-002
 Born           2   5.8738419033736467E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9811719412113700     
 Born           1   3.1771048909241595E-002
 Born           2   6.2867673808739605E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.827298192475617     
 Born           1   2.4876395580059902E-002
 Born           2   3.7710361115863899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8322776582598959     
 Born           1   3.2268650682530368E-002
 Born           2   6.4655000788581287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9674432236154558     
 Born           1   3.1096954133636428E-002
 Born           2   6.0391029316721209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5767511322455019     
 Born           1   3.1096954133613856E-002
 Born           2   6.0391029333875530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9419178291448702     
 Born           1   3.1096954133613762E-002
 Born           2   6.0391029335318522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9744747579617972     
 Born           1   3.2268650682548146E-002
 Born           2   6.4655000775827424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1479397878969149     
 Born           1   3.1096954133597497E-002
 Born           2   6.0391029340265872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9419178291405546     
 Born           1   3.1096954133615913E-002
 Born           2   6.0391029322326392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1480425639057028     
 Born           1   3.2268650682538244E-002
 Born           2   6.4655000791205856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9674432236156960     
 Born           1   3.1096954133623789E-002
 Born           2   6.0391029329721328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9419178291448347     
 Born           1   3.1096954133604051E-002
 Born           2   6.0391029339774579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5767511322448478     
 Born           1   3.1096954133623060E-002
 Born           2   6.0391029327335446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9744747579614925     
 Born           1   3.2268650682540201E-002
 Born           2   6.4655000773927265E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.52424348212560     
 Born           1   2.4876395580059902E-002
 Born           2   3.7710361115863899E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8322776582598959     
 Born           1   3.2268650682530368E-002
 Born           2   6.4655000788581287E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9674432236154558     
 Born           1   3.1096954133636428E-002
 Born           2   6.0391029316721209E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5767511322455019     
 Born           1   3.1096954133613856E-002
 Born           2   6.0391029333875530E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9419178291448702     
 Born           1   3.1096954133613762E-002
 Born           2   6.0391029335318522E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9744747579617972     
 Born           1   3.2268650682548146E-002
 Born           2   6.4655000775827424E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1479397878969149     
 Born           1   3.1096954133597497E-002
 Born           2   6.0391029340265872E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9419178291405546     
 Born           1   3.1096954133615913E-002
 Born           2   6.0391029322326392E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1480425639057028     
 Born           1   3.2268650682538244E-002
 Born           2   6.4655000791205856E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9674432236156960     
 Born           1   3.1096954133623789E-002
 Born           2   6.0391029329721328E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9419178291448347     
 Born           1   3.1096954133604051E-002
 Born           2   6.0391029339774579E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5767511322448478     
 Born           1   3.1096954133623060E-002
 Born           2   6.0391029327335446E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9744747579614925     
 Born           1   3.2268650682540201E-002
 Born           2   6.4655000773927265E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.061136281708016     
 Born           1   2.4889020294646725E-002
 Born           2   3.8164408194845264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.197176013163233     
 Born           1   3.2412785601301543E-002
 Born           2   6.5726667812032277E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9294336559813798     
 Born           1   3.1227209141875510E-002
 Born           2   6.1375351359395993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5438716167772859     
 Born           1   3.1227209141857729E-002
 Born           2   6.1375351364211043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8659497910032519     
 Born           1   3.1227209141885464E-002
 Born           2   6.1375351364604608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9365163130256247     
 Born           1   3.2412785601309370E-002
 Born           2   6.5726667808275137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0821468270154133     
 Born           1   3.1227209141861233E-002
 Born           2   6.1375351361274143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8659497909989566     
 Born           1   3.1227209141862708E-002
 Born           2   6.1375351354885644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0822507748221186     
 Born           1   3.2412785601301702E-002
 Born           2   6.5726667813059342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9294336559816148     
 Born           1   3.1227209141877738E-002
 Born           2   6.1375351367676343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8659497910032146     
 Born           1   3.1227209141864023E-002
 Born           2   6.1375351364410441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5438716167766167     
 Born           1   3.1227209141886553E-002
 Born           2   6.1375351350273109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9365163130253276     
 Born           1   3.2412785601291301E-002
 Born           2   6.5726667812972158E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.14045060686067     
 Born           1   2.4889020294646725E-002
 Born           2   3.8164408194845264E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.197176013163233     
 Born           1   3.2412785601301543E-002
 Born           2   6.5726667812032277E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9294336559813798     
 Born           1   3.1227209141875510E-002
 Born           2   6.1375351359395993E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5438716167772859     
 Born           1   3.1227209141857729E-002
 Born           2   6.1375351364211043E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8659497910032519     
 Born           1   3.1227209141885464E-002
 Born           2   6.1375351364604608E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9365163130256247     
 Born           1   3.2412785601309370E-002
 Born           2   6.5726667808275137E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0821468270154133     
 Born           1   3.1227209141861233E-002
 Born           2   6.1375351361274143E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8659497909989566     
 Born           1   3.1227209141862708E-002
 Born           2   6.1375351354885644E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0822507748221186     
 Born           1   3.2412785601301702E-002
 Born           2   6.5726667813059342E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9294336559816148     
 Born           1   3.1227209141877738E-002
 Born           2   6.1375351367676343E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8659497910032146     
 Born           1   3.1227209141864023E-002
 Born           2   6.1375351364410441E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5438716167766167     
 Born           1   3.1227209141886553E-002
 Born           2   6.1375351350273109E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9365163130253276     
 Born           1   3.2412785601291301E-002
 Born           2   6.5726667812972158E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.150825025665100     
 Born           1   2.4617232787519268E-002
 Born           2   3.8157477179211096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.321075008588251     
 Born           1   3.2192625454535877E-002
 Born           2   6.6018597462095860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8619540960452992     
 Born           1   3.1006985938268065E-002
 Born           2   6.1632429384840193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4853907004014681     
 Born           1   3.1006985938248112E-002
 Born           2   6.1632429386132209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7309591182206692     
 Born           1   3.1006985938265445E-002
 Born           2   6.1632429390854181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8690052257924057     
 Born           1   3.2192625454540151E-002
 Born           2   6.6018597457985975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9652161460727573     
 Born           1   3.1006985938248771E-002
 Born           2   6.1632429390752496E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7309591182164370     
 Born           1   3.1006985938247144E-002
 Born           2   6.1632429392405877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9653200185644266     
 Born           1   3.2192625454539645E-002
 Born           2   6.6018597464461847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8619540960455168     
 Born           1   3.1006985938261816E-002
 Born           2   6.1632429394881761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7309591182206283     
 Born           1   3.1006985938255332E-002
 Born           2   6.1632429385125582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4853907004007891     
 Born           1   3.1006985938270178E-002
 Born           2   6.1632429380076398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8690052257921170     
 Born           1   3.2192625454529181E-002
 Born           2   6.6018597465023748E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.64282165308521     
 Born           1   2.4617232787519268E-002
 Born           2   3.8157477179211096E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.321075008588251     
 Born           1   3.2192625454535877E-002
 Born           2   6.6018597462095860E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8619540960452992     
 Born           1   3.1006985938268065E-002
 Born           2   6.1632429384840193E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4853907004014681     
 Born           1   3.1006985938248112E-002
 Born           2   6.1632429386132209E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7309591182206692     
 Born           1   3.1006985938265445E-002
 Born           2   6.1632429390854181E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8690052257924057     
 Born           1   3.2192625454540151E-002
 Born           2   6.6018597457985975E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9652161460727573     
 Born           1   3.1006985938248771E-002
 Born           2   6.1632429390752496E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7309591182164370     
 Born           1   3.1006985938247144E-002
 Born           2   6.1632429392405877E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9653200185644266     
 Born           1   3.2192625454539645E-002
 Born           2   6.6018597464461847E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8619540960455168     
 Born           1   3.1006985938261816E-002
 Born           2   6.1632429394881761E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7309591182206283     
 Born           1   3.1006985938255332E-002
 Born           2   6.1632429385125582E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4853907004007891     
 Born           1   3.1006985938270178E-002
 Born           2   6.1632429380076398E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8690052257921170     
 Born           1   3.2192625454529181E-002
 Born           2   6.6018597465023748E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.146632410570199     
 Born           1   2.4120062413051972E-002
 Born           2   3.7758877658265582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.228029416919005     
 Born           1   3.1671202801932419E-002
 Born           2   6.5620401129897241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7730213291605277     
 Born           1   3.0497421275657945E-002
 Born           2   6.1246731653053751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4082644754827194     
 Born           1   3.0497421275624000E-002
 Born           2   6.1246731662821844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5529925328421523     
 Born           1   3.0497421275644768E-002
 Born           2   6.1246731658225098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7799714315884652     
 Born           1   3.1671202801929900E-002
 Born           2   6.5620401131358610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8110490947927422     
 Born           1   3.0497421275619364E-002
 Born           2   6.1246731661939954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5529925328380285     
 Born           1   3.0497421275624659E-002
 Born           2   6.1246731655537754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8111518198926850     
 Born           1   3.1671202801933154E-002
 Born           2   6.5620401134769212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7730213291607382     
 Born           1   3.0497421275641826E-002
 Born           2   6.1246731658759948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5529925328421195     
 Born           1   3.0497421275627278E-002
 Born           2   6.1246731657715740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4082644754820319     
 Born           1   3.0497421275660765E-002
 Born           2   6.1246731654606071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7799714315881943     
 Born           1   3.1671202801934133E-002
 Born           2   6.5620401127610916E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.01545669199459     
 Born           1   2.4120062413051972E-002
 Born           2   3.7758877658265582E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.228029416919005     
 Born           1   3.1671202801932419E-002
 Born           2   6.5620401129897241E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7730213291605277     
 Born           1   3.0497421275657945E-002
 Born           2   6.1246731653053751E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4082644754827194     
 Born           1   3.0497421275624000E-002
 Born           2   6.1246731662821844E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5529925328421523     
 Born           1   3.0497421275644768E-002
 Born           2   6.1246731658225098E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7799714315884652     
 Born           1   3.1671202801929900E-002
 Born           2   6.5620401131358610E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8110490947927422     
 Born           1   3.0497421275619364E-002
 Born           2   6.1246731661939954E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5529925328380285     
 Born           1   3.0497421275624659E-002
 Born           2   6.1246731655537754E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8111518198926850     
 Born           1   3.1671202801933154E-002
 Born           2   6.5620401134769212E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7730213291607382     
 Born           1   3.0497421275641826E-002
 Born           2   6.1246731658759948E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5529925328421195     
 Born           1   3.0497421275627278E-002
 Born           2   6.1246731657715740E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4082644754820319     
 Born           1   3.0497421275660765E-002
 Born           2   6.1246731654606071E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7799714315881943     
 Born           1   3.1671202801934133E-002
 Born           2   6.5620401127610916E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.666407565157485     
 Born           1   2.3495561039003635E-002
 Born           2   3.7105327407558257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9860593480224367     
 Born           1   3.0965387733927940E-002
 Born           2   6.4743389749577745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6746248201730083     
 Born           1   2.9811379274503932E-002
 Born           2   6.0416108703127560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3229012857900351     
 Born           1   2.9811379274493659E-002
 Born           2   6.0416108700935147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3560544633974976     
 Born           1   2.9811379274505022E-002
 Born           2   6.0416108701537360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6814298929495970     
 Born           1   3.0965387733931392E-002
 Born           2   6.4743389749518412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6404419136802568     
 Born           1   2.9811379274492865E-002
 Born           2   6.0416108698690937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3560544633934963     
 Born           1   2.9811379274490804E-002
 Born           2   6.0416108702375754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6405427835722843     
 Born           1   3.0965387733932374E-002
 Born           2   6.4743389749543959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6746248201732072     
 Born           1   2.9811379274504224E-002
 Born           2   6.0416108708567470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3560544633974594     
 Born           1   2.9811379274482616E-002
 Born           2   6.0416108705212447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3229012857893618     
 Born           1   2.9811379274500491E-002
 Born           2   6.0416108700648226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6814298929493301     
 Born           1   3.0965387733927246E-002
 Born           2   6.4743389746706683E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   668.56322457066904     
 Born           1   2.3495561039003635E-002
 Born           2   3.7105327407558257E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9860593480224367     
 Born           1   3.0965387733927940E-002
 Born           2   6.4743389749577745E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6746248201730083     
 Born           1   2.9811379274503932E-002
 Born           2   6.0416108703127560E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3229012857900351     
 Born           1   2.9811379274493659E-002
 Born           2   6.0416108700935147E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3560544633974976     
 Born           1   2.9811379274505022E-002
 Born           2   6.0416108701537360E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6814298929495970     
 Born           1   3.0965387733931392E-002
 Born           2   6.4743389749518412E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6404419136802568     
 Born           1   2.9811379274492865E-002
 Born           2   6.0416108698690937E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3560544633934963     
 Born           1   2.9811379274490804E-002
 Born           2   6.0416108702375754E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6405427835722843     
 Born           1   3.0965387733932374E-002
 Born           2   6.4743389749543959E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6746248201732072     
 Born           1   2.9811379274504224E-002
 Born           2   6.0416108708567470E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3560544633974594     
 Born           1   2.9811379274482616E-002
 Born           2   6.0416108705212447E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3229012857893618     
 Born           1   2.9811379274500491E-002
 Born           2   6.0416108700648226E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6814298929493301     
 Born           1   3.0965387733927246E-002
 Born           2   6.4743389746706683E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.596286606428734     
 Born           1   2.2850702018513122E-002
 Born           2   3.6355851393946494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6847789556606614     
 Born           1   3.0209346189781799E-002
 Born           2   6.3648971697266430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5793178575166951     
 Born           1   2.9078222958850063E-002
 Born           2   5.9384885728979330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2402016959971358     
 Born           1   2.9078222958847669E-002
 Born           2   5.9384885717250620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1652812746655306     
 Born           1   2.9078222958858983E-002
 Born           2   5.9384885724408245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5859636853820214     
 Born           1   3.0209346189785487E-002
 Born           2   6.3648971695518425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4751720922891396     
 Born           1   2.9078222958843009E-002
 Born           2   5.9384885720593575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1652812746616394     
 Born           1   2.9078222958843342E-002
 Born           2   5.9384885724262386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4752708347712904     
 Born           1   3.0209346189776748E-002
 Born           2   6.3648971692798799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5793178575168891     
 Born           1   2.9078222958862150E-002
 Born           2   5.9384885726139289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1652812746654986     
 Born           1   2.9078222958844473E-002
 Born           2   5.9384885719860112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2402016959964692     
 Born           1   2.9078222958848723E-002
 Born           2   5.9384885730583956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5859636853817713     
 Born           1   3.0209346189765365E-002
 Born           2   6.3648971697383388E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.07653410938190     
 Born           1   2.2850702018513122E-002
 Born           2   3.6355851393946494E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6847789556606614     
 Born           1   3.0209346189781799E-002
 Born           2   6.3648971697266430E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5793178575166951     
 Born           1   2.9078222958850063E-002
 Born           2   5.9384885728979330E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2402016959971358     
 Born           1   2.9078222958847669E-002
 Born           2   5.9384885717250620E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1652812746655306     
 Born           1   2.9078222958858983E-002
 Born           2   5.9384885724408245E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5859636853820214     
 Born           1   3.0209346189785487E-002
 Born           2   6.3648971695518425E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4751720922891396     
 Born           1   2.9078222958843009E-002
 Born           2   5.9384885720593575E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1652812746616394     
 Born           1   2.9078222958843342E-002
 Born           2   5.9384885724262386E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4752708347712904     
 Born           1   3.0209346189776748E-002
 Born           2   6.3648971692798799E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5793178575168891     
 Born           1   2.9078222958862150E-002
 Born           2   5.9384885726139289E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1652812746654986     
 Born           1   2.9078222958844473E-002
 Born           2   5.9384885719860112E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2402016959964692     
 Born           1   2.9078222958848723E-002
 Born           2   5.9384885730583956E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5859636853817713     
 Born           1   3.0209346189765365E-002
 Born           2   6.3648971697383388E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.762149250885670     
 Born           1   2.2277611072659482E-002
 Born           2   3.5653152174071079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3928485701294235     
 Born           1   2.9522920786973217E-002
 Born           2   6.2581235587688588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4976211138790867     
 Born           1   2.8413389987963559E-002
 Born           2   5.8380977126908574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1693030259326926     
 Born           1   2.8413389987941837E-002
 Born           2   5.8380977131771817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0017412569317763     
 Born           1   2.8413389987958160E-002
 Born           2   5.8380977127139245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5041204259134733     
 Born           1   2.9522920786977627E-002
 Born           2   6.2581235586982691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3334930322393008     
 Born           1   2.8413389987940088E-002
 Born           2   5.8380977129140357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0017412569279944     
 Born           1   2.8413389987939169E-002
 Born           2   5.8380977128988873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3335897749154055     
 Born           1   2.9522920786973699E-002
 Born           2   6.2581235586096844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4976211138792741     
 Born           1   2.8413389987956800E-002
 Born           2   5.8380977132340935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0017412569317532     
 Born           1   2.8413389987941854E-002
 Born           2   5.8380977132318560E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1693030259320358     
 Born           1   2.8413389987961956E-002
 Born           2   5.8380977122575059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5041204259132352     
 Born           1   2.9522920786975299E-002
 Born           2   6.2581235583612205E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.43148826668323     
 Born           1   2.2277611072659482E-002
 Born           2   3.5653152174071079E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3928485701294235     
 Born           1   2.9522920786973217E-002
 Born           2   6.2581235587688588E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4976211138790867     
 Born           1   2.8413389987963559E-002
 Born           2   5.8380977126908574E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1693030259326926     
 Born           1   2.8413389987941837E-002
 Born           2   5.8380977131771817E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0017412569317763     
 Born           1   2.8413389987958160E-002
 Born           2   5.8380977127139245E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5041204259134733     
 Born           1   2.9522920786977627E-002
 Born           2   6.2581235586982691E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3334930322393008     
 Born           1   2.8413389987940088E-002
 Born           2   5.8380977129140357E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0017412569279944     
 Born           1   2.8413389987939169E-002
 Born           2   5.8380977128988873E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3335897749154055     
 Born           1   2.9522920786973699E-002
 Born           2   6.2581235586096844E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4976211138792741     
 Born           1   2.8413389987956800E-002
 Born           2   5.8380977132340935E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0017412569317532     
 Born           1   2.8413389987941854E-002
 Born           2   5.8380977132318560E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1693030259320358     
 Born           1   2.8413389987961956E-002
 Born           2   5.8380977122575059E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5041204259132352     
 Born           1   2.9522920786975299E-002
 Born           2   6.2581235583612205E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.740487289319834     
 Born           1   2.1843265632308921E-002
 Born           2   3.5104465278806709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1614861040728091     
 Born           1   2.8995871893049429E-002
 Born           2   6.1729275474590585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4369959321912615     
 Born           1   2.7903273226734238E-002
 Born           2   5.7580821143705191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1166866955035415     
 Born           1   2.7903273226728260E-002
 Born           2   5.7580821136523598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8803775099754647     
 Born           1   2.7903273226737291E-002
 Born           2   5.7580821137215495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4433818710074937     
 Born           1   2.8995871893042161E-002
 Born           2   6.1729275475503484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2283515696324008     
 Born           1   2.7903273226724031E-002
 Born           2   5.7580821143220220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8803775099717814     
 Born           1   2.7903273226725277E-002
 Born           2   5.7580821138944649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2284467465331250     
 Born           1   2.8995871893050962E-002
 Born           2   6.1729275472376875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4369959321914361     
 Born           1   2.7903273226750059E-002
 Born           2   5.7580821129563874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8803775099754363     
 Born           1   2.7903273226730623E-002
 Born           2   5.7580821133997665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1166866955028887     
 Born           1   2.7903273226736140E-002
 Born           2   5.7580821139129566E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4433818710072601     
 Born           1   2.8995871893044305E-002
 Born           2   6.1729275473227025E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   589.63922909154564     
 Born           1   2.1843265632308921E-002
 Born           2   3.5104465278806709E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1614861040728091     
 Born           1   2.8995871893049429E-002
 Born           2   6.1729275474590585E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4369959321912615     
 Born           1   2.7903273226734238E-002
 Born           2   5.7580821143705191E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1166866955035415     
 Born           1   2.7903273226728260E-002
 Born           2   5.7580821136523598E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8803775099754647     
 Born           1   2.7903273226737291E-002
 Born           2   5.7580821137215495E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4433818710074937     
 Born           1   2.8995871893042161E-002
 Born           2   6.1729275475503484E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2283515696324008     
 Born           1   2.7903273226724031E-002
 Born           2   5.7580821143220220E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8803775099717814     
 Born           1   2.7903273226725277E-002
 Born           2   5.7580821138944649E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2284467465331250     
 Born           1   2.8995871893050962E-002
 Born           2   6.1729275472376875E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4369959321914361     
 Born           1   2.7903273226750059E-002
 Born           2   5.7580821129563874E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8803775099754363     
 Born           1   2.7903273226730623E-002
 Born           2   5.7580821133997665E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1166866955028887     
 Born           1   2.7903273226736140E-002
 Born           2   5.7580821139129566E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4433818710072601     
 Born           1   2.8995871893044305E-002
 Born           2   6.1729275473227025E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.835043737446632     
 Born           1   2.1589517755799034E-002
 Born           2   3.4778743895147424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0235059910896318     
 Born           1   2.8685686839673864E-002
 Born           2   6.1217631689279437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4019880582886239     
 Born           1   2.7603165757865991E-002
 Born           2   5.7100556213385001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0863021372916442     
 Born           1   2.7603165757850660E-002
 Born           2   5.7100556217632336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8102947425440936     
 Born           1   2.7603165757859881E-002
 Born           2   5.7100556223754317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4083069833227304     
 Born           1   2.8685686839673243E-002
 Born           2   6.1217631693948228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1676362539847416     
 Born           1   2.7603165757844265E-002
 Born           2   5.7100556225644312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8102947425404325     
 Born           1   2.7603165757849876E-002
 Born           2   5.7100556222245663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1677304995233202     
 Born           1   2.8685686839671470E-002
 Born           2   6.1217631688876453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4019880582887945     
 Born           1   2.7603165757869461E-002
 Born           2   5.7100556224890642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8102947425440661     
 Born           1   2.7603165757842690E-002
 Born           2   5.7100556222919129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0863021372909949     
 Born           1   2.7603165757868066E-002
 Born           2   5.7100556216661629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4083069833225026     
 Born           1   2.8685686839673132E-002
 Born           2   6.1217631685667539E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.12039069888942     
 Born           1   2.1589517755799034E-002
 Born           2   3.4778743895147424E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0235059910896318     
 Born           1   2.8685686839673864E-002
 Born           2   6.1217631689279437E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4019880582886239     
 Born           1   2.7603165757865991E-002
 Born           2   5.7100556213385001E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0863021372916442     
 Born           1   2.7603165757850660E-002
 Born           2   5.7100556217632336E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8102947425440936     
 Born           1   2.7603165757859881E-002
 Born           2   5.7100556223754317E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4083069833227304     
 Born           1   2.8685686839673243E-002
 Born           2   6.1217631693948228E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1676362539847416     
 Born           1   2.7603165757844265E-002
 Born           2   5.7100556225644312E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8102947425404325     
 Born           1   2.7603165757849876E-002
 Born           2   5.7100556222245663E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1677304995233202     
 Born           1   2.8685686839671470E-002
 Born           2   6.1217631688876453E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4019880582887945     
 Born           1   2.7603165757869461E-002
 Born           2   5.7100556224890642E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8102947425440661     
 Born           1   2.7603165757842690E-002
 Born           2   5.7100556222919129E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0863021372909949     
 Born           1   2.7603165757868066E-002
 Born           2   5.7100556216661629E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4083069833225026     
 Born           1   2.8685686839673132E-002
 Born           2   6.1217631685667539E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.511768532574052     
 Born           1   2.0575095854543621E-002
 Born           2   3.3446326189270389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4590421215107767     
 Born           1   2.7431716512366838E-002
 Born           2   5.9089455048752175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2644057453612958     
 Born           1   2.6390592468063814E-002
 Born           2   5.5104429903619668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9668813184931082     
 Born           1   2.6390592468046471E-002
 Born           2   5.5104429902970955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5348573877723011     
 Born           1   2.6390592468072037E-002
 Born           2   5.5104429901240826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2704519638167970     
 Born           1   2.7431716512373461E-002
 Born           2   5.9089455053685600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9290129224110073     
 Born           1   2.6390592468052122E-002
 Born           2   5.5104429900962308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5348573877688194     
 Born           1   2.6390592468051095E-002
 Born           2   5.5104429904662589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9291033433746136     
 Born           1   2.7431716512368365E-002
 Born           2   5.9089455044929176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2644057453614526     
 Born           1   2.6390592468068002E-002
 Born           2   5.5104429906758047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5348573877722602     
 Born           1   2.6390592468050880E-002
 Born           2   5.5104429901245366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9668813184924749     
 Born           1   2.6390592468070087E-002
 Born           2   5.5104429898973597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2704519638165785     
 Born           1   2.7431716512369125E-002
 Born           2   5.9089455047833341E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   539.84162119817222     
 Born           1   2.0575095854543621E-002
 Born           2   3.3446326189270389E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4590421215107767     
 Born           1   2.7431716512366838E-002
 Born           2   5.9089455048752175E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2644057453612958     
 Born           1   2.6390592468063814E-002
 Born           2   5.5104429903619668E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9668813184931082     
 Born           1   2.6390592468046471E-002
 Born           2   5.5104429902970955E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5348573877723011     
 Born           1   2.6390592468072037E-002
 Born           2   5.5104429901240826E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2704519638167970     
 Born           1   2.7431716512373461E-002
 Born           2   5.9089455053685600E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9290129224110073     
 Born           1   2.6390592468052122E-002
 Born           2   5.5104429900962308E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5348573877688194     
 Born           1   2.6390592468051095E-002
 Born           2   5.5104429904662589E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9291033433746136     
 Born           1   2.7431716512368365E-002
 Born           2   5.9089455044929176E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2644057453614526     
 Born           1   2.6390592468068002E-002
 Born           2   5.5104429906758047E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5348573877722602     
 Born           1   2.6390592468050880E-002
 Born           2   5.5104429901245366E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9668813184924749     
 Born           1   2.6390592468070087E-002
 Born           2   5.5104429898973597E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2704519638165785     
 Born           1   2.7431716512369125E-002
 Born           2   5.9089455047833341E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.66638381480847     
 Born           1   1.6991078352409178E-002
 Born           2   2.8489913101788947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4505469017657644     
 Born           1   2.2878768743042153E-002
 Born           2   5.0870767229367792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7979382336385668     
 Born           1   2.1993364884453359E-002
 Born           2   4.7407875914871839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5619152346389584     
 Born           1   2.1993364884440161E-002
 Born           2   4.7407875911667953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6009141238890701     
 Born           1   2.1993364884456423E-002
 Born           2   4.7407875912441965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8029762887441874     
 Born           1   2.2878768743044446E-002
 Born           2   5.0870767233152545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1198822891810600     
 Born           1   2.1993364884445699E-002
 Born           2   4.7407875907888851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6009141238862497     
 Born           1   2.1993364884441011E-002
 Born           2   4.7407875911164037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1199582729307234     
 Born           1   2.2878768743040130E-002
 Born           2   5.0870767230609610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7979382336386853     
 Born           1   2.1993364884457384E-002
 Born           2   4.7407875909561254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.6009141238890550     
 Born           1   2.1993364884440540E-002
 Born           2   4.7407875912239314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5619152346384186     
 Born           1   2.1993364884456863E-002
 Born           2   4.7407875912147828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.8029762887440217     
 Born           1   2.2878768743036910E-002
 Born           2   5.0870767234250984E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.34282823646436     
 Born           1   1.6991078352409178E-002
 Born           2   2.8489913101788947E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4505469017657644     
 Born           1   2.2878768743042153E-002
 Born           2   5.0870767229367792E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7979382336385668     
 Born           1   2.1993364884453359E-002
 Born           2   4.7407875914871839E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5619152346389584     
 Born           1   2.1993364884440161E-002
 Born           2   4.7407875911667953E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.6009141238890701     
 Born           1   2.1993364884456423E-002
 Born           2   4.7407875912441965E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.8029762887441874     
 Born           1   2.2878768743044446E-002
 Born           2   5.0870767233152545E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1198822891810600     
 Born           1   2.1993364884445699E-002
 Born           2   4.7407875907888851E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.6009141238862497     
 Born           1   2.1993364884441011E-002
 Born           2   4.7407875911164037E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1199582729307234     
 Born           1   2.2878768743040130E-002
 Born           2   5.0870767230609610E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7979382336386853     
 Born           1   2.1993364884457384E-002
 Born           2   4.7407875909561254E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.6009141238890550     
 Born           1   2.1993364884440540E-002
 Born           2   4.7407875912239314E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5619152346384186     
 Born           1   2.1993364884456863E-002
 Born           2   4.7407875912147828E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.8029762887440217     
 Born           1   2.2878768743036910E-002
 Born           2   5.0870767234250984E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.878929716095911     
 Born           1   1.3608440365590575E-002
 Born           2   2.3592853235993449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7081564581881841     
 Born           1   1.8472749736964365E-002
 Born           2   4.2491748187008852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3771303146564153     
 Born           1   1.7742782515867122E-002
 Born           2   3.9571007973381962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1965071008205113     
 Born           1   1.7742782515856700E-002
 Born           2   3.9571007975667196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7582970342231818     
 Born           1   1.7742782515871615E-002
 Born           2   3.9571007967541873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3811672092053693     
 Born           1   1.8472749736964805E-002
 Born           2   4.2491748187031844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3898566605579816     
 Born           1   1.7742782515858913E-002
 Born           2   3.9571007968916398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7582970342209752     
 Born           1   1.7742782515857057E-002
 Born           2   3.9571007974344551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3899180046725896     
 Born           1   1.8472749736967772E-002
 Born           2   4.2491748184652765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3771303146565150     
 Born           1   1.7742782515870640E-002
 Born           2   3.9571007974235507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7582970342231703     
 Born           1   1.7742782515860013E-002
 Born           2   3.9571007970895487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1965071008200765     
 Born           1   1.7742782515870411E-002
 Born           2   3.9571007974949082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3811672092052414     
 Born           1   1.8472749736967255E-002
 Born           2   4.2491748183156241E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.10169059058705     
 Born           1   1.3608440365590575E-002
 Born           2   2.3592853235993449E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7081564581881841     
 Born           1   1.8472749736964365E-002
 Born           2   4.2491748187008852E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3771303146564153     
 Born           1   1.7742782515867122E-002
 Born           2   3.9571007973381962E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1965071008205113     
 Born           1   1.7742782515856700E-002
 Born           2   3.9571007975667196E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7582970342231818     
 Born           1   1.7742782515871615E-002
 Born           2   3.9571007967541873E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3811672092053693     
 Born           1   1.8472749736964805E-002
 Born           2   4.2491748187031844E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3898566605579816     
 Born           1   1.7742782515858913E-002
 Born           2   3.9571007968916398E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7582970342209752     
 Born           1   1.7742782515857057E-002
 Born           2   3.9571007974344551E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3899180046725896     
 Born           1   1.8472749736967772E-002
 Born           2   4.2491748184652765E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3771303146565150     
 Born           1   1.7742782515870640E-002
 Born           2   3.9571007974235507E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7582970342231703     
 Born           1   1.7742782515860013E-002
 Born           2   3.9571007970895487E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1965071008200765     
 Born           1   1.7742782515870411E-002
 Born           2   3.9571007974949082E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3811672092052414     
 Born           1   1.8472749736967255E-002
 Born           2   4.2491748183156241E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.708778675657491     
 Born           1   1.3338519357266649E-002
 Born           2   2.3423882371693878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8679597472829341     
 Born           1   1.8177368290228344E-002
 Born           2   4.2329678870927742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3151657478923748     
 Born           1   1.7452812345340695E-002
 Born           2   3.9411293980876507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1428008698956778     
 Born           1   1.7452812345332493E-002
 Born           2   3.9411293980057182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6343334085875409     
 Born           1   1.7452812345342739E-002
 Born           2   3.9411293980270411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3191681544507223     
 Born           1   1.8177368290226512E-002
 Born           2   4.2329678872544044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2824765565873038     
 Born           1   1.7452812345330963E-002
 Born           2   3.9411293979338857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6343334085853831     
 Born           1   1.7452812345332532E-002
 Born           2   3.9411293981415416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2825377517592620     
 Born           1   1.8177368290225857E-002
 Born           2   4.2329678872977724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3151657478924630     
 Born           1   1.7452812345339984E-002
 Born           2   3.9411293977922788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6343334085875201     
 Born           1   1.7452812345333076E-002
 Born           2   3.9411293977727923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1428008698952339     
 Born           1   1.7452812345339016E-002
 Born           2   3.9411293979683336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3191681544505995     
 Born           1   1.8177368290230721E-002
 Born           2   4.2329678874215246E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.59346724473818     
 Born           1   1.3338519357266649E-002
 Born           2   2.3423882371693878E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8679597472829341     
 Born           1   1.8177368290228344E-002
 Born           2   4.2329678870927742E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3151657478923748     
 Born           1   1.7452812345340695E-002
 Born           2   3.9411293980876507E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1428008698956778     
 Born           1   1.7452812345332493E-002
 Born           2   3.9411293980057182E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6343334085875409     
 Born           1   1.7452812345342739E-002
 Born           2   3.9411293980270411E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3191681544507223     
 Born           1   1.8177368290226512E-002
 Born           2   4.2329678872544044E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2824765565873038     
 Born           1   1.7452812345330963E-002
 Born           2   3.9411293979338857E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6343334085853831     
 Born           1   1.7452812345332532E-002
 Born           2   3.9411293981415416E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2825377517592620     
 Born           1   1.8177368290225857E-002
 Born           2   4.2329678872977724E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3151657478924630     
 Born           1   1.7452812345339984E-002
 Born           2   3.9411293977922788E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6343334085875201     
 Born           1   1.7452812345333076E-002
 Born           2   3.9411293977727923E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1428008698952339     
 Born           1   1.7452812345339016E-002
 Born           2   3.9411293979683336E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3191681544505995     
 Born           1   1.8177368290230721E-002
 Born           2   4.2329678874215246E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.241980636728400     
 Born           1   1.4253358855738653E-002
 Born           2   2.5255019872866026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9920408401832397     
 Born           1   1.9513249974402982E-002
 Born           2   4.5792505376426801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3647332877922362     
 Born           1   1.8730128917722196E-002
 Born           2   4.2631156433992183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1860816598588948     
 Born           1   1.8730128917712866E-002
 Born           2   4.2631156436124443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7338545362688049     
 Born           1   1.8730128917724319E-002
 Born           2   4.2631156434002957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3691216852708126     
 Born           1   1.9513249974401833E-002
 Born           2   4.5792505374665339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3687456343949802     
 Born           1   1.8730128917712821E-002
 Born           2   4.2631156430985487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7338545362665050     
 Born           1   1.8730128917708703E-002
 Born           2   4.2631156438102075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3688133144621459     
 Born           1   1.9513249974401119E-002
 Born           2   4.5792505380039268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3647332877923177     
 Born           1   1.8730128917718039E-002
 Born           2   4.2631156439892032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7338545362687809     
 Born           1   1.8730128917714191E-002
 Born           2   4.2631156432025230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1860816598583781     
 Born           1   1.8730128917724607E-002
 Born           2   4.2631156433953335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3691216852706785     
 Born           1   1.9513249974402805E-002
 Born           2   4.5792505378494307E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.46029429916945     
 Born           1   1.4253358855738653E-002
 Born           2   2.5255019872866026E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9920408401832397     
 Born           1   1.9513249974402982E-002
 Born           2   4.5792505376426801E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3647332877922362     
 Born           1   1.8730128917722196E-002
 Born           2   4.2631156433992183E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1860816598588948     
 Born           1   1.8730128917712866E-002
 Born           2   4.2631156436124443E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7338545362688049     
 Born           1   1.8730128917724319E-002
 Born           2   4.2631156434002957E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3691216852708126     
 Born           1   1.9513249974401833E-002
 Born           2   4.5792505374665339E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3687456343949802     
 Born           1   1.8730128917712821E-002
 Born           2   4.2631156430985487E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7338545362665050     
 Born           1   1.8730128917708703E-002
 Born           2   4.2631156438102075E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3688133144621459     
 Born           1   1.9513249974401119E-002
 Born           2   4.5792505380039268E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3647332877923177     
 Born           1   1.8730128917718039E-002
 Born           2   4.2631156439892032E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7338545362687809     
 Born           1   1.8730128917714191E-002
 Born           2   4.2631156432025230E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1860816598583781     
 Born           1   1.8730128917724607E-002
 Born           2   4.2631156433953335E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3691216852706785     
 Born           1   1.9513249974402805E-002
 Born           2   4.5792505378494307E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.685749660264044     
 Born           1   1.5236301146944494E-002
 Born           2   2.7205347588452068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.3143841789312400     
 Born           1   2.0956764649196536E-002
 Born           2   4.9506033607781295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4204314282866801     
 Born           1   2.0110766432271703E-002
 Born           2   4.6084516330802490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2347037624794190     
 Born           1   2.0110766432256514E-002
 Born           2   4.6084516333232736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8456714644753549     
 Born           1   2.0110766432270655E-002
 Born           2   4.6084516329241733E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4252403927600643     
 Born           1   2.0956764649203811E-002
 Born           2   4.9506033605201551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4656711026351239     
 Born           1   2.0110766432260414E-002
 Born           2   4.6084516331838438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8456714644728982     
 Born           1   2.0110766432258741E-002
 Born           2   4.6084516333074137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4657458352907193     
 Born           1   2.0956764649200502E-002
 Born           2   4.9506033605445483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4204314282867732     
 Born           1   2.0110766432267533E-002
 Born           2   4.6084516336581172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8456714644753416     
 Born           1   2.0110766432257836E-002
 Born           2   4.6084516331890907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2347037624788499     
 Born           1   2.0110766432269792E-002
 Born           2   4.6084516329607468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4252403927599286     
 Born           1   2.0956764649205418E-002
 Born           2   4.9506033604551220E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.32715689890625     
 Born           1   1.5236301146944494E-002
 Born           2   2.7205347588452068E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.3143841789312400     
 Born           1   2.0956764649196536E-002
 Born           2   4.9506033607781295E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4204314282866801     
 Born           1   2.0110766432271703E-002
 Born           2   4.6084516330802490E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2347037624794190     
 Born           1   2.0110766432256514E-002
 Born           2   4.6084516333232736E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8456714644753549     
 Born           1   2.0110766432270655E-002
 Born           2   4.6084516329241733E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4252403927600643     
 Born           1   2.0956764649203811E-002
 Born           2   4.9506033605201551E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4656711026351239     
 Born           1   2.0110766432260414E-002
 Born           2   4.6084516331838438E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8456714644728982     
 Born           1   2.0110766432258741E-002
 Born           2   4.6084516333074137E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4657458352907193     
 Born           1   2.0956764649200502E-002
 Born           2   4.9506033605445483E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4204314282867732     
 Born           1   2.0110766432267533E-002
 Born           2   4.6084516336581172E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8456714644753416     
 Born           1   2.0110766432257836E-002
 Born           2   4.6084516331890907E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2347037624788499     
 Born           1   2.0110766432269792E-002
 Born           2   4.6084516329607468E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4252403927599286     
 Born           1   2.0956764649205418E-002
 Born           2   4.9506033604551220E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.886789096720449     
 Born           1   1.6239469817964140E-002
 Born           2   2.9181157758045838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7943798348727675     
 Born           1   2.2440660620721822E-002
 Born           2   5.3299103912771622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4797648124490710     
 Born           1   2.1530386792847848E-002
 Born           2   4.9612186931117231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2864873159949941     
 Born           1   2.1530386792831573E-002
 Born           2   4.9612186934556436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9647729257011766     
 Born           1   2.1530386792848938E-002
 Born           2   4.9612186936307598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4850083708736406     
 Born           1   2.2440660620720299E-002
 Born           2   5.3299103915010825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5689088232656974     
 Born           1   2.1530386792832645E-002
 Born           2   4.9612186937610565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9647729256985431     
 Born           1   2.1530386792829016E-002
 Born           2   4.9612186935917699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5689908297003821     
 Born           1   2.2440660620724615E-002
 Born           2   5.3299103912105434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4797648124491452     
 Born           1   2.1530386792848764E-002
 Born           2   4.9612186930953916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9647729257011446     
 Born           1   2.1530386792828243E-002
 Born           2   4.9612186931854665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2864873159943602     
 Born           1   2.1530386792849424E-002
 Born           2   4.9612186929470077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4850083708735067     
 Born           1   2.2440660620722124E-002
 Born           2   5.3299103912336566E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.84271810539707     
 Born           1   1.6239469817964140E-002
 Born           2   2.9181157758045838E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7943798348727675     
 Born           1   2.2440660620721822E-002
 Born           2   5.3299103912771622E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4797648124490710     
 Born           1   2.1530386792847848E-002
 Born           2   4.9612186931117231E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2864873159949941     
 Born           1   2.1530386792831573E-002
 Born           2   4.9612186934556436E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9647729257011766     
 Born           1   2.1530386792848938E-002
 Born           2   4.9612186936307598E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4850083708736406     
 Born           1   2.2440660620720299E-002
 Born           2   5.3299103915010825E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5689088232656974     
 Born           1   2.1530386792832645E-002
 Born           2   4.9612186937610565E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9647729256985431     
 Born           1   2.1530386792829016E-002
 Born           2   4.9612186935917699E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5689908297003821     
 Born           1   2.2440660620724615E-002
 Born           2   5.3299103912105434E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4797648124491452     
 Born           1   2.1530386792848764E-002
 Born           2   4.9612186930953916E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9647729257011446     
 Born           1   2.1530386792828243E-002
 Born           2   4.9612186931854665E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2864873159943602     
 Born           1   2.1530386792849424E-002
 Born           2   4.9612186929470077E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4850083708735067     
 Born           1   2.2440660620722124E-002
 Born           2   5.3299103912336566E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.494781043908965     
 Born           1   1.7178188373361134E-002
 Born           2   3.1018988217899866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.314622609594334     
 Born           1   2.3840994895617112E-002
 Born           2   5.6860073694661187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5375373445737142     
 Born           1   2.2870347168662254E-002
 Born           2   5.2924265767986242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3368978086042163     
 Born           1   2.2870347168649212E-002
 Born           2   5.2924265758979653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0807291177021296     
 Born           1   2.2870347168669633E-002
 Born           2   5.2924265755153794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5431919254455491     
 Born           1   2.3840994895617265E-002
 Born           2   5.6860073696869836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6694182867363674     
 Born           1   2.2870347168653701E-002
 Born           2   5.2924265758432117E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0807291176993270     
 Born           1   2.2870347168653826E-002
 Born           2   5.2924265755689336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6695071592534130     
 Born           1   2.3840994895617477E-002
 Born           2   5.6860073693477469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5375373445738012     
 Born           1   2.2870347168665189E-002
 Born           2   5.2924265756999974E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0807291177020968     
 Born           1   2.2870347168648546E-002
 Born           2   5.2924265753486630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3368978086035246     
 Born           1   2.2870347168659887E-002
 Born           2   5.2924265771004593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5431919254453996     
 Born           1   2.3840994895620485E-002
 Born           2   5.6860073695383523E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.56492828375718     
 Born           1   1.7178188373361134E-002
 Born           2   3.1018988217899866E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.314622609594334     
 Born           1   2.3840994895617112E-002
 Born           2   5.6860073694661187E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5375373445737142     
 Born           1   2.2870347168662254E-002
 Born           2   5.2924265767986242E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3368978086042163     
 Born           1   2.2870347168649212E-002
 Born           2   5.2924265758979653E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0807291177021296     
 Born           1   2.2870347168669633E-002
 Born           2   5.2924265755153794E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5431919254455491     
 Born           1   2.3840994895617265E-002
 Born           2   5.6860073696869836E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6694182867363674     
 Born           1   2.2870347168653701E-002
 Born           2   5.2924265758432117E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0807291176993270     
 Born           1   2.2870347168653826E-002
 Born           2   5.2924265755689336E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6695071592534130     
 Born           1   2.3840994895617477E-002
 Born           2   5.6860073693477469E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5375373445738012     
 Born           1   2.2870347168665189E-002
 Born           2   5.2924265756999974E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0807291177020968     
 Born           1   2.2870347168648546E-002
 Born           2   5.2924265753486630E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3368978086035246     
 Born           1   2.2870347168659887E-002
 Born           2   5.2924265771004593E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5431919254453996     
 Born           1   2.3840994895620485E-002
 Born           2   5.6860073695383523E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.770668882963150     
 Born           1   1.7931312979335406E-002
 Born           2   3.2486600790517406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.659946913890836     
 Born           1   2.4974732952691741E-002
 Born           2   5.9731443036872299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5855862139424817     
 Born           1   2.3955387784678955E-002
 Born           2   5.5595117058966773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3788154396841934     
 Born           1   2.3955387784668512E-002
 Born           2   5.5595117048675350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1771594784718467     
 Born           1   2.3955387784684107E-002
 Born           2   5.5595117054413124E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5915733255558508     
 Born           1   2.4974732952690006E-002
 Born           2   5.9731443034736414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7530015280088245     
 Born           1   2.3955387784667156E-002
 Born           2   5.5595117053705208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1771594784689103     
 Born           1   2.3955387784666750E-002
 Born           2   5.5595117050458158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7530959449801431     
 Born           1   2.4974732952689888E-002
 Born           2   5.9731443039170977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5855862139425738     
 Born           1   2.3955387784681176E-002
 Born           2   5.5595117051835651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1771594784718209     
 Born           1   2.3955387784667301E-002
 Born           2   5.5595117052478244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3788154396834440     
 Born           1   2.3955387784675403E-002
 Born           2   5.5595117058986459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5915733255556945     
 Born           1   2.4974732952697080E-002
 Born           2   5.9731443040062917E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.63945218451511     
 Born           1   1.7931312979335406E-002
 Born           2   3.2486600790517406E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.659946913890836     
 Born           1   2.4974732952691741E-002
 Born           2   5.9731443036872299E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5855862139424817     
 Born           1   2.3955387784678955E-002
 Born           2   5.5595117058966773E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3788154396841934     
 Born           1   2.3955387784668512E-002
 Born           2   5.5595117048675350E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1771594784718467     
 Born           1   2.3955387784684107E-002
 Born           2   5.5595117054413124E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5915733255558508     
 Born           1   2.4974732952690006E-002
 Born           2   5.9731443034736414E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7530015280088245     
 Born           1   2.3955387784667156E-002
 Born           2   5.5595117053705208E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1771594784689103     
 Born           1   2.3955387784666750E-002
 Born           2   5.5595117050458158E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7530959449801431     
 Born           1   2.4974732952689888E-002
 Born           2   5.9731443039170977E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5855862139425738     
 Born           1   2.3955387784681176E-002
 Born           2   5.5595117051835651E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1771594784718209     
 Born           1   2.3955387784667301E-002
 Born           2   5.5595117052478244E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3788154396834440     
 Born           1   2.3955387784675403E-002
 Born           2   5.5595117058986459E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5915733255556945     
 Born           1   2.4974732952697080E-002
 Born           2   5.9731443040062917E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.614325367530327     
 Born           1   1.8365199010141362E-002
 Born           2   3.3328828570611472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.550320659094531     
 Born           1   2.5634670751590701E-002
 Born           2   6.1397062928429796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6143138563628558     
 Born           1   2.4587070507213621E-002
 Born           2   5.7144502075172765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4038717688421161     
 Born           1   2.4587070507197922E-002
 Born           2   5.7144502083446068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2348074097926562     
 Born           1   2.4587070507214391E-002
 Born           2   5.7144502078180755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6204935606095163     
 Born           1   2.5634670751589213E-002
 Born           2   6.1397062925238867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8029682305911154     
 Born           1   2.4587070507193460E-002
 Born           2   5.7144502077637665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2348074097896475     
 Born           1   2.4587070507196222E-002
 Born           2   5.7144502075340877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8030658516808731     
 Born           1   2.5634670751593095E-002
 Born           2   6.1397062928471308E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6143138563629240     
 Born           1   2.4587070507212618E-002
 Born           2   5.7144502083000813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2348074097926283     
 Born           1   2.4587070507199747E-002
 Born           2   5.7144502078513273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4038717688413314     
 Born           1   2.4587070507216445E-002
 Born           2   5.7144502064231437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6204935606093647     
 Born           1   2.5634670751592942E-002
 Born           2   6.1397062925047614E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.18008364982671     
 Born           1   1.8365199010141362E-002
 Born           2   3.3328828570611472E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.550320659094531     
 Born           1   2.5634670751590701E-002
 Born           2   6.1397062928429796E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6143138563628558     
 Born           1   2.4587070507213621E-002
 Born           2   5.7144502075172765E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.4038717688421161     
 Born           1   2.4587070507197922E-002
 Born           2   5.7144502083446068E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2348074097926562     
 Born           1   2.4587070507214391E-002
 Born           2   5.7144502078180755E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6204935606095163     
 Born           1   2.5634670751589213E-002
 Born           2   6.1397062925238867E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.8029682305911154     
 Born           1   2.4587070507193460E-002
 Born           2   5.7144502077637665E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2348074097896475     
 Born           1   2.4587070507196222E-002
 Born           2   5.7144502075340877E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.8030658516808731     
 Born           1   2.5634670751593095E-002
 Born           2   6.1397062928471308E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6143138563629240     
 Born           1   2.4587070507212618E-002
 Born           2   5.7144502083000813E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2348074097926283     
 Born           1   2.4587070507199747E-002
 Born           2   5.7144502078513273E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.4038717688413314     
 Born           1   2.4587070507216445E-002
 Born           2   5.7144502064231437E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6204935606093647     
 Born           1   2.5634670751592942E-002
 Born           2   6.1397062925047614E-005
 end RHOVAL
10.11.2023 12:15:39:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:39:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71312702
          p =  0.74878682
          d =  9.54823221
          ns   9.54823221
          -------------------
          TOT 11.00662240
   ==========================
      2   s =  0.70998234
          p =  0.70529829
          d =  9.54085013
          ns   9.54085013
          -------------------
          TOT 10.95239288
   ==========================
      3   s =  0.70997561
          p =  0.70529451
          d =  9.54084968
          ns   9.54084968
          -------------------
          TOT 10.95238227
   ==========================
      4   s =  0.70997561
          p =  0.70529451
          d =  9.54084968
          ns   9.54084968
          -------------------
          TOT 10.95238227
   ==========================
      5   s =  0.70997561
          p =  0.70529451
          d =  9.54084968
          ns   9.54084968
          -------------------
          TOT 10.95238227
   ==========================
      6   s =  0.70998234
          p =  0.70529829
          d =  9.54085013
          ns   9.54085013
          -------------------
          TOT 10.95239288
   ==========================
      7   s =  0.70997561
          p =  0.70529451
          d =  9.54084968
          ns   9.54084968
          -------------------
          TOT 10.95238227
   ==========================
      8   s =  0.70997561
          p =  0.70529451
          d =  9.54084968
          ns   9.54084968
          -------------------
          TOT 10.95238227
   ==========================
      9   s =  0.70998234
          p =  0.70529829
          d =  9.54085013
          ns   9.54085013
          -------------------
          TOT 10.95239288
   ==========================
     10   s =  0.70997561
          p =  0.70529451
          d =  9.54084968
          ns   9.54084968
          -------------------
          TOT 10.95238227
   ==========================
     11   s =  0.70997561
          p =  0.70529451
          d =  9.54084968
          ns   9.54084968
          -------------------
          TOT 10.95238227
   ==========================
     12   s =  0.70997561
          p =  0.70529451
          d =  9.54084968
          ns   9.54084968
          -------------------
          TOT 10.95238227
   ==========================
     13   s =  0.70998234
          p =  0.70529829
          d =  9.54085013
          ns   9.54085013
          -------------------
          TOT 10.95239288

############################################

10.11.2023 12:15:39:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:39:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:15:39:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:39:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006622
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =     0.006622

  Atom    2 charge in wigner seitz cell =   28.952393
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047607

  Atom    3 charge in wigner seitz cell =   28.952382
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047618

  Atom    4 charge in wigner seitz cell =   28.952382
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047618

  Atom    5 charge in wigner seitz cell =   28.952382
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047618

  Atom    6 charge in wigner seitz cell =   28.952393
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047607

  Atom    7 charge in wigner seitz cell =   28.952382
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047618

  Atom    8 charge in wigner seitz cell =   28.952382
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047618

  Atom    9 charge in wigner seitz cell =   28.952393
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047607

  Atom   10 charge in wigner seitz cell =   28.952382
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047618

  Atom   11 charge in wigner seitz cell =   28.952382
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047618

  Atom   12 charge in wigner seitz cell =   28.952382
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047618

  Atom   13 charge in wigner seitz cell =   28.952393
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.047607

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:15:39:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:39:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:39:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:39:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:15:39:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:39:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:39:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:39:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:15:40:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:40:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:40:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:40:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:40:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:40:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  4.4887D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.6920D-02
      rms-error for atom  2 :v+ + v- =  4.1712D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.7080D-02
      rms-error for atom  3 :v+ + v- =  4.1704D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.7081D-02
      rms-error for atom  4 :v+ + v- =  4.1704D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.7081D-02
      rms-error for atom  5 :v+ + v- =  4.1704D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.7081D-02
      rms-error for atom  6 :v+ + v- =  4.1712D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.7080D-02
      rms-error for atom  7 :v+ + v- =  4.1704D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.7081D-02
      rms-error for atom  8 :v+ + v- =  4.1704D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.7081D-02
      rms-error for atom  9 :v+ + v- =  4.1712D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.7080D-02
      rms-error for atom 10 :v+ + v- =  4.1704D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.7081D-02
      rms-error for atom 11 :v+ + v- =  4.1704D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.7081D-02
      rms-error for atom 12 :v+ + v- =  4.1704D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.7081D-02
      rms-error for atom 13 :v+ + v- =  4.1712D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.7080D-02
      ITERATION  14 average rms-error : v+ + v- =  1.7576D-02
10.11.2023 12:15:40:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:40:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.9209640749686407E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   3.8658776054728674E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   7.7011818948084335E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.6278224955507775E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.2981255504910380E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   7.1798009436385033E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   2.7824856472583967E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.6296566755962184E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   6.9076429261360181E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.3916825273976930E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   8.4008314861414436E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   4.9410055345097582E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   1.3500110761453074E-016
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.5079109244829184E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   1.0281985459413661E-016
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.8553894137066992E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   2.3565382406394809E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   8.8426155760110580E-018
 cutting pot. ispin           1 iatom           1 ilm          20 rms   8.6606256474963408E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.2644360020128448E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.2731477347821599E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.8527201488274934E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.5781181844451323E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5535428261914315E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.6630644219033069E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2389033196067758E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   6.6591340071828170E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   4.6190908280109980E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2248982006548028E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.2344762828086917E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6263136329761392E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.1428345290877057E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6263136329747086E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   8.0771354932621190E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2248982006598731E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7849040776896985E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.7582012956614806E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5376689569636739E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   7.0920778727897905E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   3.1861607813721134E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   3.2405926913797898E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   7.6599689897800626E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.7163517894646629E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.2027708547136148E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   7.7282417816590346E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1196617179012672E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5528442680598203E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.4029767743091542E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   4.2597398337023802E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.3180752765003419E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.4705454325906293E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7639752321434424E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.0329975428551592E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0606588391973748E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7875994135198459E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.7988256515517431E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   8.9188730773716953E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   7.0094760144103907E-018
 cutting pot. ispin           1 iatom           3 ilm          20 rms   6.0748562693479763E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4364236760285202E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4970746794455955E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4385410625307121E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.9090352805841220E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.3355816029541902E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5528442676405165E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1196617179034920E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.1037838026684607E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.4029767743092236E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7875994135201424E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   4.8881011994922353E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.0329975428551397E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7639752321420058E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.5925833946395143E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0606588392013994E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   5.4094456316960837E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.9407640769769281E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4385410625264431E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.3648588511653121E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4364236769158726E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   5.3969345393374121E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4970746794456505E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.4266284693586572E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   3.6006457355939976E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.2193798088574812E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.4952303046745820E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1196617179002985E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5528442680597347E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.4029767743093732E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   6.4400640947068221E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.5467123413932671E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   7.1427527745216511E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7639752321437828E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.0329975428549299E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0606588391974643E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7875994135194978E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.5736548036892239E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.5754346637006594E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.4887998760446360E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   9.2224740849698925E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4364236760284626E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4970746794456508E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4385410625306731E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   7.3297909374982201E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5535428261911209E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.6198514499839884E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2389033196060082E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.8717607793623466E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.0829249131756599E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2248982006548164E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   4.0843609220584088E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6263136329761463E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   8.3547416325451988E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6263136329739903E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.9999761412824796E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2248982006595657E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7840297526988322E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.6031071118328391E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5376689569636192E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   6.3818644102023203E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.1861904493427983E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   3.4802342161520737E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.9526619863402246E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   2.9458515638775514E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.0770409461447037E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5528442676400693E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1196617179029597E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.1897523169296207E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.4029767743102905E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7875994135199684E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   7.4969135529895012E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.0329975428547526E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7639752321420823E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   8.1800450030080177E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0606588392014271E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   6.6394425805525478E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.5281175476545279E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4385410625263951E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.1279381669198375E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4364236769158014E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   6.2368777160562312E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4970746794459237E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   1.2813331807815188E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   6.3313636051869531E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.3430518013142133E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5528442676403279E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1196617179039951E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1066127894237380E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.4029767743104238E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7875994135202904E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.8755921547187408E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.0329975428551364E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7639752321420275E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   4.4908391007457041E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0606588392016352E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   5.3872816107578176E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   3.8345449078258883E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4385410625264132E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.5037335382409663E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4364236769160006E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   4.4910703525695640E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4970746794459722E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.3219660448023258E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   4.6442239150188597E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5535428261913594E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.5743054544633579E-017
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2389033196067704E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.1218025655107758E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   4.5629739768066702E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2248982006546234E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   5.5444942392928142E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6263136329763739E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   5.4946571986852728E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6263136329746593E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   3.0153488999880507E-018
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2248982006603913E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7852571521747208E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.2385935675538937E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5376689569636753E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   6.4282968720540464E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.2241980168715658E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   1.9877605273973086E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.1720682040069183E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.5137924146617061E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.8356588928787785E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   5.8281027634959268E-017
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1196617179018532E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5528442680594636E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.4029767743075659E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   4.2038362548497905E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.8486619916465349E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.6971902360903113E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7639752321429046E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.0329975428556428E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0606588391963779E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7875994135199993E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   3.0520648863260035E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   5.9713542352010712E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   4.2137005315968258E-018
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.5785543889021220E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4364236760282640E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4970746794451729E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4385410625306658E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   3.4015505616957789E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.0876657036114557E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5528442676401902E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1196617179031212E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.6977557246374430E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.4029767743104347E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7875994135199689E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   5.0829013574297558E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.0329975428552405E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7639752321424672E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   7.4160149136688341E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0606588392016677E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   9.2268146936851028E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.3780022054298915E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4385410625263978E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.6862733272936662E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4364236769160372E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   6.7517697616144526E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4970746794459633E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.6985370511513276E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   4.2691441423931426E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.8960984082390654E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.8925221629468313E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1196617179015843E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5528442680591709E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.4029767743079226E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   6.2894606768542130E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.7784865163798850E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.9216837278280961E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7639752321426997E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.0329975428548036E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0606588391963779E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7875994135193553E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.2614947082890556E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   6.2106176159309900E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.1222897089184625E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   2.3870611509905164E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4364236760279469E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4970746794452594E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4385410625306102E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   2.2149158898459608E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5535428261911111E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.1192303344391164E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2389033196063248E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   1.8917657211645997E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.8375745640570454E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2248982006544813E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.9516215259532758E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6263136329764298E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   2.7192168658150363E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6263136329740912E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   6.1789224666361627E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2248982006599202E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7856244551815163E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.2602097681572012E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5376689569636181E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   5.9206215026774411E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   1.0569317771947095E-017
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.2022484923287345E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.9912446242772903E-017
10.11.2023 12:15:40:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:40:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:40:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:40:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.82187559 p =  -428.86913475

       valence  contribution :  s =    -0.29161333 p =    -0.20798690
                                d =    -1.85603616
                                ns      0.00113406
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.04551268
                                   band energy per atom :   -2.3545023414

     coulomb  contribution :   0   1423.55896478  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00000254
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.55896732

     ex.-cor. contribution :   0   -130.09943734  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00177145
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09766590

     eff. pot. contribution     :  -2703.88224603
     total double counting contribution                 :  -1410.42094461

   Total contribution of atom  1 = -3309.46645729
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.78741603 p =  -428.79937152

       valence  contribution :  s =    -0.27751583 p =    -0.19087600
                                d =    -1.79595490
                                ns      0.00126499
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.84986928
                                   band energy per atom :   -2.2630817295

     coulomb  contribution :   0   1422.83784317  1     -0.00010348
                               2      0.00000400  3     -0.00000112
                               4      0.00000337
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.83774594

     ex.-cor. contribution :   0   -130.06233717  1     -0.00007149
                               2     -0.00000547  3     -0.00000073
                               4      0.00185269
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06056217

     eff. pot. contribution     :  -2703.34308022
     total double counting contribution                 :  -1410.56589645

   Total contribution of atom  2 = -3309.41576573
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.78742413 p =  -428.79938826

       valence  contribution :  s =    -0.27751184 p =    -0.19087878
                                d =    -1.79596625
                                ns      0.00126490
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.84990436
                                   band energy per atom :   -2.2630919668

     coulomb  contribution :   0   1422.83764473  1     -0.00010347
                               2      0.00000400  3     -0.00000111
                               4      0.00000338
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.83754752

     ex.-cor. contribution :   0   -130.06232957  1     -0.00007146
                               2     -0.00000546  3     -0.00000072
                               4      0.00185252
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06055470

     eff. pot. contribution     :  -2703.34284036
     total double counting contribution                 :  -1410.56584754

   Total contribution of atom  3 = -3309.41575190
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.78742413 p =  -428.79938826

       valence  contribution :  s =    -0.27751184 p =    -0.19087878
                                d =    -1.79596625
                                ns      0.00126490
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.84990436
                                   band energy per atom :   -2.2630919668

     coulomb  contribution :   0   1422.83764473  1     -0.00010347
                               2      0.00000400  3     -0.00000111
                               4      0.00000338
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.83754752

     ex.-cor. contribution :   0   -130.06232957  1     -0.00007146
                               2     -0.00000546  3     -0.00000072
                               4      0.00185252
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06055470

     eff. pot. contribution     :  -2703.34284036
     total double counting contribution                 :  -1410.56584754

   Total contribution of atom  4 = -3309.41575190
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.78742413 p =  -428.79938826

       valence  contribution :  s =    -0.27751184 p =    -0.19087878
                                d =    -1.79596625
                                ns      0.00126490
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.84990436
                                   band energy per atom :   -2.2630919668

     coulomb  contribution :   0   1422.83764473  1     -0.00010347
                               2      0.00000400  3     -0.00000111
                               4      0.00000338
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.83754752

     ex.-cor. contribution :   0   -130.06232957  1     -0.00007146
                               2     -0.00000546  3     -0.00000072
                               4      0.00185252
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06055470

     eff. pot. contribution     :  -2703.34284036
     total double counting contribution                 :  -1410.56584754

   Total contribution of atom  5 = -3309.41575190
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.78741603 p =  -428.79937152

       valence  contribution :  s =    -0.27751583 p =    -0.19087600
                                d =    -1.79595490
                                ns      0.00126499
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.84986928
                                   band energy per atom :   -2.2630817295

     coulomb  contribution :   0   1422.83784317  1     -0.00010348
                               2      0.00000400  3     -0.00000112
                               4      0.00000337
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.83774594

     ex.-cor. contribution :   0   -130.06233717  1     -0.00007149
                               2     -0.00000547  3     -0.00000073
                               4      0.00185269
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06056217

     eff. pot. contribution     :  -2703.34308022
     total double counting contribution                 :  -1410.56589645

   Total contribution of atom  6 = -3309.41576573
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.78742413 p =  -428.79938826

       valence  contribution :  s =    -0.27751184 p =    -0.19087878
                                d =    -1.79596625
                                ns      0.00126490
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.84990436
                                   band energy per atom :   -2.2630919668

     coulomb  contribution :   0   1422.83764473  1     -0.00010347
                               2      0.00000400  3     -0.00000111
                               4      0.00000338
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.83754752

     ex.-cor. contribution :   0   -130.06232957  1     -0.00007146
                               2     -0.00000546  3     -0.00000072
                               4      0.00185252
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06055470

     eff. pot. contribution     :  -2703.34284036
     total double counting contribution                 :  -1410.56584754

   Total contribution of atom  7 = -3309.41575190
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.78742413 p =  -428.79938826

       valence  contribution :  s =    -0.27751184 p =    -0.19087878
                                d =    -1.79596625
                                ns      0.00126490
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.84990436
                                   band energy per atom :   -2.2630919668

     coulomb  contribution :   0   1422.83764473  1     -0.00010347
                               2      0.00000400  3     -0.00000111
                               4      0.00000338
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.83754752

     ex.-cor. contribution :   0   -130.06232957  1     -0.00007146
                               2     -0.00000546  3     -0.00000072
                               4      0.00185252
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06055470

     eff. pot. contribution     :  -2703.34284036
     total double counting contribution                 :  -1410.56584754

   Total contribution of atom  8 = -3309.41575190
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.78741603 p =  -428.79937152

       valence  contribution :  s =    -0.27751583 p =    -0.19087600
                                d =    -1.79595490
                                ns      0.00126499
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.84986928
                                   band energy per atom :   -2.2630817295

     coulomb  contribution :   0   1422.83784317  1     -0.00010348
                               2      0.00000400  3     -0.00000112
                               4      0.00000337
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.83774594

     ex.-cor. contribution :   0   -130.06233717  1     -0.00007149
                               2     -0.00000547  3     -0.00000073
                               4      0.00185269
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06056217

     eff. pot. contribution     :  -2703.34308022
     total double counting contribution                 :  -1410.56589645

   Total contribution of atom  9 = -3309.41576573
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.78742413 p =  -428.79938826

       valence  contribution :  s =    -0.27751184 p =    -0.19087878
                                d =    -1.79596625
                                ns      0.00126490
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.84990436
                                   band energy per atom :   -2.2630919668

     coulomb  contribution :   0   1422.83764473  1     -0.00010347
                               2      0.00000400  3     -0.00000111
                               4      0.00000338
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.83754752

     ex.-cor. contribution :   0   -130.06232957  1     -0.00007146
                               2     -0.00000546  3     -0.00000072
                               4      0.00185252
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06055470

     eff. pot. contribution     :  -2703.34284036
     total double counting contribution                 :  -1410.56584754

   Total contribution of atom 10 = -3309.41575190
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.78742413 p =  -428.79938826

       valence  contribution :  s =    -0.27751184 p =    -0.19087878
                                d =    -1.79596625
                                ns      0.00126490
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.84990436
                                   band energy per atom :   -2.2630919668

     coulomb  contribution :   0   1422.83764473  1     -0.00010347
                               2      0.00000400  3     -0.00000111
                               4      0.00000338
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.83754752

     ex.-cor. contribution :   0   -130.06232957  1     -0.00007146
                               2     -0.00000546  3     -0.00000072
                               4      0.00185252
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06055470

     eff. pot. contribution     :  -2703.34284036
     total double counting contribution                 :  -1410.56584754

   Total contribution of atom 11 = -3309.41575190
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.78742413 p =  -428.79938826

       valence  contribution :  s =    -0.27751184 p =    -0.19087878
                                d =    -1.79596625
                                ns      0.00126490
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.84990436
                                   band energy per atom :   -2.2630919668

     coulomb  contribution :   0   1422.83764473  1     -0.00010347
                               2      0.00000400  3     -0.00000111
                               4      0.00000338
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.83754752

     ex.-cor. contribution :   0   -130.06232957  1     -0.00007146
                               2     -0.00000546  3     -0.00000072
                               4      0.00185252
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06055470

     eff. pot. contribution     :  -2703.34284036
     total double counting contribution                 :  -1410.56584754

   Total contribution of atom 12 = -3309.41575190
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.78741603 p =  -428.79937152

       valence  contribution :  s =    -0.27751583 p =    -0.19087600
                                d =    -1.79595490
                                ns      0.00126499
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.84986928
                                   band energy per atom :   -2.2630817295

     coulomb  contribution :   0   1422.83784317  1     -0.00010348
                               2      0.00000400  3     -0.00000112
                               4      0.00000337
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.83774594

     ex.-cor. contribution :   0   -130.06233717  1     -0.00007149
                               2     -0.00000547  3     -0.00000073
                               4      0.00185269
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06056217

     eff. pot. contribution     :  -2703.34308022
     total double counting contribution                 :  -1410.56589645

   Total contribution of atom 13 = -3309.41576573
                                   sum of band energies :  -29.5115649936
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45553540
                                eV  :  -585354.92552358
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:15:40:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           15
10.11.2023 12:15:40:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.1954174963348     
 Born           1   1.7766906603734953E-002
 Born           2   2.2655429835992780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4050744732483675     
 Born           1   2.2538618331231587E-002
 Born           2   3.7476386023465375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8075225819634682     
 Born           1   2.1797435765420186E-002
 Born           2   3.5154898231015286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8073346220111604     
 Born           1   2.1797435765388146E-002
 Born           2   3.5154898234768577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6132894781517626     
 Born           1   2.1797435765413029E-002
 Born           2   3.5154898221542551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8074943591724395     
 Born           1   2.2538618331228073E-002
 Born           2   3.7476386025940683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6148289901535389     
 Born           1   2.1797435765403834E-002
 Born           2   3.5154898216287450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6146410302013274     
 Born           1   2.1797435765393162E-002
 Born           2   3.5154898214696546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6148289811827237     
 Born           1   2.2538618331232586E-002
 Born           2   3.7476386025757744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8075225819634571     
 Born           1   2.1797435765394849E-002
 Born           2   3.5154898251919348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6132894781516898     
 Born           1   2.1797435765421955E-002
 Born           2   3.5154898221504570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8073346220115991     
 Born           1   2.1797435765418444E-002
 Born           2   3.5154898228905639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8074943591722916     
 Born           1   2.2538618331228104E-002
 Born           2   3.7476386027348533E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.0911890075447     
 Born           1   1.7766906603734953E-002
 Born           2   2.2655429835992780E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8130204236619187     
 Born           1   2.2538618331231587E-002
 Born           2   3.7476386023465375E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8075225819634682     
 Born           1   2.1797435765420186E-002
 Born           2   3.5154898231015286E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8073346220111604     
 Born           1   2.1797435765388146E-002
 Born           2   3.5154898234768577E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6132894781517626     
 Born           1   2.1797435765413029E-002
 Born           2   3.5154898221542551E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8074943591724395     
 Born           1   2.2538618331228073E-002
 Born           2   3.7476386025940683E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6148289901535389     
 Born           1   2.1797435765403834E-002
 Born           2   3.5154898216287450E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6146410302013274     
 Born           1   2.1797435765393162E-002
 Born           2   3.5154898214696546E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6148289811827237     
 Born           1   2.2538618331232586E-002
 Born           2   3.7476386025757744E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8075225819634571     
 Born           1   2.1797435765394849E-002
 Born           2   3.5154898251919348E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6132894781516898     
 Born           1   2.1797435765421955E-002
 Born           2   3.5154898221504570E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8073346220115991     
 Born           1   2.1797435765418444E-002
 Born           2   3.5154898228905639E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8074943591722916     
 Born           1   2.2538618331228104E-002
 Born           2   3.7476386027348533E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.295815527271770     
 Born           1   1.7606599322808680E-002
 Born           2   2.2414095112292122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3323414156436781     
 Born           1   2.2335798115346622E-002
 Born           2   3.7082807106500626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8008420583190947     
 Born           1   2.1601748450851884E-002
 Born           2   3.4785843381258019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8006544587409317     
 Born           1   2.1601748450851742E-002
 Born           2   3.4785843363272718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5999324452656918     
 Born           1   2.1601748450871348E-002
 Born           2   3.4785843366293800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8008139220129387     
 Born           1   2.2335798115349352E-002
 Born           2   3.7082807111914088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6014683896689235     
 Born           1   2.1601748450850375E-002
 Born           2   3.4785843372634411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6012807900873076     
 Born           1   2.1601748450848519E-002
 Born           2   3.4785843370729291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6014683807316397     
 Born           1   2.2335798115350435E-002
 Born           2   3.7082807107903408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8008420583190823     
 Born           1   2.1601748450865731E-002
 Born           2   3.4785843354476735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5999324452656136     
 Born           1   2.1601748450846645E-002
 Born           2   3.4785843379702935E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8006544587413682     
 Born           1   2.1601748450849664E-002
 Born           2   3.4785843377286323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8008139220127926     
 Born           1   2.2335798115354747E-002
 Born           2   3.7082807113178234E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.0499406763727     
 Born           1   1.7606599322808680E-002
 Born           2   2.2414095112292122E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7365812706078394     
 Born           1   2.2335798115346622E-002
 Born           2   3.7082807106500626E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8008420583190947     
 Born           1   2.1601748450851884E-002
 Born           2   3.4785843381258019E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.8006544587409317     
 Born           1   2.1601748450851742E-002
 Born           2   3.4785843363272718E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5999324452656918     
 Born           1   2.1601748450871348E-002
 Born           2   3.4785843366293800E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8008139220129387     
 Born           1   2.2335798115349352E-002
 Born           2   3.7082807111914088E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.6014683896689235     
 Born           1   2.1601748450850375E-002
 Born           2   3.4785843372634411E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6012807900873076     
 Born           1   2.1601748450848519E-002
 Born           2   3.4785843370729291E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.6014683807316397     
 Born           1   2.2335798115350435E-002
 Born           2   3.7082807107903408E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8008420583190823     
 Born           1   2.1601748450865731E-002
 Born           2   3.4785843354476735E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5999324452656136     
 Born           1   2.1601748450846645E-002
 Born           2   3.4785843379702935E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.8006544587413682     
 Born           1   2.1601748450849664E-002
 Born           2   3.4785843377286323E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8008139220127926     
 Born           1   2.2335798115354747E-002
 Born           2   3.7082807113178234E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.937593285626150     
 Born           1   1.7273020729217530E-002
 Born           2   2.1923979060680374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1821123035946499     
 Born           1   2.1912299661144569E-002
 Born           2   3.6274773708859125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7874740553261490     
 Born           1   2.1193300123371891E-002
 Born           2   3.4028952859783915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7872871762643507     
 Born           1   2.1193300123376207E-002
 Born           2   3.4028952859210771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5732044647470396     
 Born           1   2.1193300123374295E-002
 Born           2   3.4028952856158187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7874460879848169     
 Born           1   2.1912299661144857E-002
 Born           2   3.6274773703941001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5747332730476016     
 Born           1   2.1193300123368709E-002
 Born           2   3.4028952859792487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5745463939745017     
 Born           1   2.1193300123373053E-002
 Born           2   3.4028952864092629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5747332641788843     
 Born           1   2.1912299661135753E-002
 Born           2   3.6274773707089274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7874740553261366     
 Born           1   2.1193300123388822E-002
 Born           2   3.4028952872954850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5732044647469570     
 Born           1   2.1193300123369320E-002
 Born           2   3.4028952867542946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7872871762647877     
 Born           1   2.1193300123375166E-002
 Born           2   3.4028952864663936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7874460879846708     
 Born           1   2.1912299661137447E-002
 Born           2   3.6274773698947946E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.4533125650989     
 Born           1   1.7273020729217530E-002
 Born           2   2.1923979060680374E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5788201205034218     
 Born           1   2.1912299661144569E-002
 Born           2   3.6274773708859125E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7874740553261490     
 Born           1   2.1193300123371891E-002
 Born           2   3.4028952859783915E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7872871762643507     
 Born           1   2.1193300123376207E-002
 Born           2   3.4028952859210771E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5732044647470396     
 Born           1   2.1193300123374295E-002
 Born           2   3.4028952856158187E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7874460879848169     
 Born           1   2.1912299661144857E-002
 Born           2   3.6274773703941001E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5747332730476016     
 Born           1   2.1193300123368709E-002
 Born           2   3.4028952859792487E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5745463939745017     
 Born           1   2.1193300123373053E-002
 Born           2   3.4028952864092629E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5747332641788843     
 Born           1   2.1912299661135753E-002
 Born           2   3.6274773707089274E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7874740553261366     
 Born           1   2.1193300123388822E-002
 Born           2   3.4028952872954850E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5732044647469570     
 Born           1   2.1193300123369320E-002
 Born           2   3.4028952867542946E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7872871762647877     
 Born           1   2.1193300123375166E-002
 Born           2   3.4028952864663936E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7874460879846708     
 Born           1   2.1912299661137447E-002
 Born           2   3.6274773698947946E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.733922597798500     
 Born           1   1.7153162328617199E-002
 Born           2   2.1752630547854769E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1308625344806460     
 Born           1   2.1760339117823897E-002
 Born           2   3.5992938719698840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7808310712127957     
 Born           1   2.1046675814791124E-002
 Born           2   3.3764847720008201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7806444788294442     
 Born           1   2.1046675814747839E-002
 Born           2   3.3764847752878196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5599223881714996     
 Born           1   2.1046675814778166E-002
 Born           2   3.3764847745428697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7808032549558628     
 Born           1   2.1760339117843020E-002
 Born           2   3.5992938719385742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5614477425220983     
 Born           1   2.1046675814782992E-002
 Born           2   3.3764847721566423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5612611501243903     
 Born           1   2.1046675814759264E-002
 Born           2   3.3764847752829799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5614477336961388     
 Born           1   2.1760339117832213E-002
 Born           2   3.5992938722225871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7808310712127815     
 Born           1   2.1046675814783183E-002
 Born           2   3.3764847717912255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5599223881714286     
 Born           1   2.1046675814785108E-002
 Born           2   3.3764847714904502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7806444788298830     
 Born           1   2.1046675814788699E-002
 Born           2   3.3764847722556964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7808032549557167     
 Born           1   2.1760339117832511E-002
 Born           2   3.5992938701745746E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.6253909939160     
 Born           1   1.7153162328617199E-002
 Born           2   2.1752630547854769E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5247364886647814     
 Born           1   2.1760339117823897E-002
 Born           2   3.5992938719698840E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7808310712127957     
 Born           1   2.1046675814791124E-002
 Born           2   3.3764847720008201E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7806444788294442     
 Born           1   2.1046675814747839E-002
 Born           2   3.3764847752878196E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5599223881714996     
 Born           1   2.1046675814778166E-002
 Born           2   3.3764847745428697E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7808032549558628     
 Born           1   2.1760339117843020E-002
 Born           2   3.5992938719385742E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5614477425220983     
 Born           1   2.1046675814782992E-002
 Born           2   3.3764847721566423E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5612611501243903     
 Born           1   2.1046675814759264E-002
 Born           2   3.3764847752829799E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5614477336961388     
 Born           1   2.1760339117832213E-002
 Born           2   3.5992938722225871E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7808310712127815     
 Born           1   2.1046675814783183E-002
 Born           2   3.3764847717912255E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5599223881714286     
 Born           1   2.1046675814785108E-002
 Born           2   3.3764847714904502E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7806444788298830     
 Born           1   2.1046675814788699E-002
 Born           2   3.3764847722556964E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7808032549557167     
 Born           1   2.1760339117832511E-002
 Born           2   3.5992938701745746E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7808310712126092     
 Born           1   1.7172287815667483E-002
 Born           2   2.1797971390328487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1453284096466874     
 Born           1   2.1786556626199178E-002
 Born           2   3.6074724040547062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7725811688901723     
 Born           1   2.1071611207188871E-002
 Born           2   3.3840678732593757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7723947200552446     
 Born           1   2.1071611207194425E-002
 Born           2   3.3840678708463801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5434271309544334     
 Born           1   2.1071611207201666E-002
 Born           2   3.3840678715779760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7725537385152990     
 Born           1   2.1786556626185390E-002
 Born           2   3.6074724047223043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5449484672324889     
 Born           1   2.1071611207190734E-002
 Born           2   3.3840678724855339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5447620183832438     
 Born           1   2.1071611207209309E-002
 Born           2   3.3840678702170895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5449484584817217     
 Born           1   2.1786556626201038E-002
 Born           2   3.6074724040681896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7725811688901580     
 Born           1   2.1071611207185793E-002
 Born           2   3.3840678732096041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5434271309543579     
 Born           1   2.1071611207185814E-002
 Born           2   3.3840678722580093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7723947200556802     
 Born           1   2.1071611207191115E-002
 Born           2   3.3840678724043414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7725537385151529     
 Born           1   2.1786556626186913E-002
 Born           2   3.6074724051649787E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.8528069877834     
 Born           1   1.7172287815667483E-002
 Born           2   2.1797971390328487E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5386055952066071     
 Born           1   2.1786556626199178E-002
 Born           2   3.6074724040547062E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7725811688901723     
 Born           1   2.1071611207188871E-002
 Born           2   3.3840678732593757E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7723947200552446     
 Born           1   2.1071611207194425E-002
 Born           2   3.3840678708463801E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5434271309544334     
 Born           1   2.1071611207201666E-002
 Born           2   3.3840678715779760E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7725537385152990     
 Born           1   2.1786556626185390E-002
 Born           2   3.6074724047223043E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5449484672324889     
 Born           1   2.1071611207190734E-002
 Born           2   3.3840678724855339E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5447620183832438     
 Born           1   2.1071611207209309E-002
 Born           2   3.3840678702170895E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5449484584817217     
 Born           1   2.1786556626201038E-002
 Born           2   3.6074724040681896E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7725811688901580     
 Born           1   2.1071611207185793E-002
 Born           2   3.3840678732096041E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5434271309543579     
 Born           1   2.1071611207185814E-002
 Born           2   3.3840678722580093E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7723947200556802     
 Born           1   2.1071611207191115E-002
 Born           2   3.3840678724043414E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7725537385151529     
 Born           1   2.1786556626186913E-002
 Born           2   3.6074724051649787E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.8405242829979631     
 Born           1   1.7207686587055904E-002
 Born           2   2.1880985673300806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1717733043932705     
 Born           1   2.1834987270441586E-002
 Born           2   3.6224267125806634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7579139080514046     
 Born           1   2.1117690514433986E-002
 Born           2   3.3979352436848851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7577277166642888     
 Born           1   2.1117690514419911E-002
 Born           2   3.3979352439447826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5141006974934506     
 Born           1   2.1117690514423144E-002
 Born           2   3.3979352428898965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7578871621806527     
 Born           1   2.1834987270451668E-002
 Born           2   3.6224267118118224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5156148873741699     
 Born           1   2.1117690514430881E-002
 Born           2   3.3979352443253599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5154286959728154     
 Born           1   2.1117690514404600E-002
 Born           2   3.3979352440765673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5156148787567494     
 Born           1   2.1834987270442564E-002
 Born           2   3.6224267121666160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7579139080513917     
 Born           1   2.1117690514434077E-002
 Born           2   3.3979352428459715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5141006974933822     
 Born           1   2.1117690514434743E-002
 Born           2   3.3979352443375118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7577277166647218     
 Born           1   2.1117690514441158E-002
 Born           2   3.3979352422794568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7578871621805088     
 Born           1   2.1834987270440490E-002
 Born           2   3.6224267140804951E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.9386525679338     
 Born           1   1.7207686587055904E-002
 Born           2   2.1880985673300806E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5639786252896277     
 Born           1   2.1834987270441586E-002
 Born           2   3.6224267125806634E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7579139080514046     
 Born           1   2.1117690514433986E-002
 Born           2   3.3979352436848851E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7577277166642888     
 Born           1   2.1117690514419911E-002
 Born           2   3.3979352439447826E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5141006974934506     
 Born           1   2.1117690514423144E-002
 Born           2   3.3979352428898965E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7578871621806527     
 Born           1   2.1834987270451668E-002
 Born           2   3.6224267118118224E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5156148873741699     
 Born           1   2.1117690514430881E-002
 Born           2   3.3979352443253599E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5154286959728154     
 Born           1   2.1117690514404600E-002
 Born           2   3.3979352440765673E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5156148787567494     
 Born           1   2.1834987270442564E-002
 Born           2   3.6224267121666160E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7579139080513917     
 Born           1   2.1117690514434077E-002
 Born           2   3.3979352428459715E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5141006974933822     
 Born           1   2.1117690514434743E-002
 Born           2   3.3979352443375118E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7577277166647218     
 Born           1   2.1117690514441158E-002
 Born           2   3.3979352422794568E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7578871621805088     
 Born           1   2.1834987270440490E-002
 Born           2   3.6224267140804951E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.6535038538769449     
 Born           1   1.7261071461644888E-002
 Born           2   2.2004167720650378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2109303542900935     
 Born           1   2.1907817203076552E-002
 Born           2   3.6445762983170934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7371199912488438     
 Born           1   2.1187022149432910E-002
 Born           2   3.4184789281604413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7369341697094898     
 Born           1   2.1187022149419341E-002
 Born           2   3.4184789262685701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4725243381853765     
 Born           1   2.1187022149417731E-002
 Born           2   3.4184789280168827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7370942124520403     
 Born           1   2.1907817203082037E-002
 Born           2   3.6445762979540971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4740283905033644     
 Born           1   2.1187022149420035E-002
 Born           2   3.4184789282706579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4738425689498644     
 Born           1   2.1187022149410716E-002
 Born           2   3.4184789279694631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4740283820742341     
 Born           1   2.1907817203079497E-002
 Born           2   3.6445762968862494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7371199912488264     
 Born           1   2.1187022149412784E-002
 Born           2   3.4184789297797711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4725243381853028     
 Born           1   2.1187022149415802E-002
 Born           2   3.4184789283260952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7369341697099152     
 Born           1   2.1187022149435668E-002
 Born           2   3.4184789283174134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7370942124518960     
 Born           1   2.1907817203104332E-002
 Born           2   3.6445762978410067E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1082.0063380658576     
 Born           1   1.7261071461644888E-002
 Born           2   2.2004167720650378E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6015902394850432     
 Born           1   2.1907817203076552E-002
 Born           2   3.6445762983170934E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7371199912488438     
 Born           1   2.1187022149432910E-002
 Born           2   3.4184789281604413E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7369341697094898     
 Born           1   2.1187022149419341E-002
 Born           2   3.4184789262685701E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4725243381853765     
 Born           1   2.1187022149417731E-002
 Born           2   3.4184789280168827E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7370942124520403     
 Born           1   2.1907817203082037E-002
 Born           2   3.6445762979540971E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4740283905033644     
 Born           1   2.1187022149420035E-002
 Born           2   3.4184789282706579E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4738425689498644     
 Born           1   2.1187022149410716E-002
 Born           2   3.4184789279694631E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4740283820742341     
 Born           1   2.1907817203079497E-002
 Born           2   3.6445762968862494E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7371199912488264     
 Born           1   2.1187022149412784E-002
 Born           2   3.4184789297797711E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4725243381853028     
 Born           1   2.1187022149415802E-002
 Born           2   3.4184789283260952E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7369341697099152     
 Born           1   2.1187022149435668E-002
 Born           2   3.4184789283174134E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7370942124518960     
 Born           1   2.1907817203104332E-002
 Born           2   3.6445762978410067E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.3677569523493514     
 Born           1   1.7334923257831574E-002
 Born           2   2.2171131114707258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2638676142581744     
 Born           1   2.2008213945658890E-002
 Born           2   3.6745318486521405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7106107790633267     
 Born           1   2.1282660681727506E-002
 Born           2   3.4462695711366510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7104254371857559     
 Born           1   2.1282660681739885E-002
 Born           2   3.4462695703381076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4195205545480238     
 Born           1   2.1282660681731257E-002
 Born           2   3.4462695726373372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7105862275158428     
 Born           1   2.2008213945656073E-002
 Born           2   3.6745318483694063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4210116728057987     
 Born           1   2.1282660681728991E-002
 Born           2   3.4462695725698518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4208263309142009     
 Born           1   2.1282660681723312E-002
 Born           2   3.4462695723943730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4210116646154569     
 Born           1   2.2008213945655740E-002
 Born           2   3.6745318499900690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7106107790633143     
 Born           1   2.1282660681738529E-002
 Born           2   3.4462695724358403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4195205545479563     
 Born           1   2.1282660681713601E-002
 Born           2   3.4462695736148051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7104254371861773     
 Born           1   2.1282660681730754E-002
 Born           2   3.4462695714875239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7105862275157024     
 Born           1   2.2008213945663602E-002
 Born           2   3.6745318491584276E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.2308205654031     
 Born           1   1.7334923257831574E-002
 Born           2   2.2171131114707258E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6525080243379309     
 Born           1   2.2008213945658890E-002
 Born           2   3.6745318486521405E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7106107790633267     
 Born           1   2.1282660681727506E-002
 Born           2   3.4462695711366510E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7104254371857559     
 Born           1   2.1282660681739885E-002
 Born           2   3.4462695703381076E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4195205545480238     
 Born           1   2.1282660681731257E-002
 Born           2   3.4462695726373372E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7105862275158428     
 Born           1   2.2008213945656073E-002
 Born           2   3.6745318483694063E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4210116728057987     
 Born           1   2.1282660681728991E-002
 Born           2   3.4462695725698518E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4208263309142009     
 Born           1   2.1282660681723312E-002
 Born           2   3.4462695723943730E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4210116646154569     
 Born           1   2.2008213945655740E-002
 Born           2   3.6745318499900690E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7106107790633143     
 Born           1   2.1282660681738529E-002
 Born           2   3.4462695724358403E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4195205545479563     
 Born           1   2.1282660681713601E-002
 Born           2   3.4462695736148051E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7104254371861773     
 Born           1   2.1282660681730754E-002
 Born           2   3.4462695714875239E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7105862275157024     
 Born           1   2.2008213945663602E-002
 Born           2   3.6745318491584276E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.855886697252194     
 Born           1   1.7432513283304044E-002
 Born           2   2.2386697176091027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3320059703326033     
 Born           1   2.2140358108781934E-002
 Born           2   3.7131073372165474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6789013640756489     
 Born           1   2.1408636766666336E-002
 Born           2   3.4820676180219579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6787166077829112     
 Born           1   2.1408636766662759E-002
 Born           2   3.4820676182644621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3561192556859503     
 Born           1   2.1408636766690591E-002
 Born           2   3.4820676177107384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6788782723511804     
 Born           1   2.2140358108782711E-002
 Born           2   3.7131073378276587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3575948879558943     
 Born           1   2.1408636766680748E-002
 Born           2   3.4820676168509037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3574101316492744     
 Born           1   2.1408636766671606E-002
 Born           2   3.4820676175593268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3575948800493434     
 Born           1   2.2140358108794358E-002
 Born           2   3.7131073361214314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6789013640756347     
 Born           1   2.1408636766672481E-002
 Born           2   3.4820676183895621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3561192556858774     
 Born           1   2.1408636766670756E-002
 Born           2   3.4820676170746939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6787166077833180     
 Born           1   2.1408636766660407E-002
 Born           2   3.4820676185644697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6788782723510400     
 Born           1   2.2140358108797904E-002
 Born           2   3.7131073367055406E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.8326776302654     
 Born           1   1.7432513283304044E-002
 Born           2   2.2386697176091027E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7181464805396862     
 Born           1   2.2140358108781934E-002
 Born           2   3.7131073372165474E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6789013640756489     
 Born           1   2.1408636766666336E-002
 Born           2   3.4820676180219579E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6787166077829112     
 Born           1   2.1408636766662759E-002
 Born           2   3.4820676182644621E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3561192556859503     
 Born           1   2.1408636766690591E-002
 Born           2   3.4820676177107384E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6788782723511804     
 Born           1   2.2140358108782711E-002
 Born           2   3.7131073378276587E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3575948879558943     
 Born           1   2.1408636766680748E-002
 Born           2   3.4820676168509037E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3574101316492744     
 Born           1   2.1408636766671606E-002
 Born           2   3.4820676175593268E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3575948800493434     
 Born           1   2.2140358108794358E-002
 Born           2   3.7131073361214314E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6789013640756347     
 Born           1   2.1408636766672481E-002
 Born           2   3.4820676183895621E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3561192556858774     
 Born           1   2.1408636766670756E-002
 Born           2   3.4820676170746939E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6787166077833180     
 Born           1   2.1408636766660407E-002
 Born           2   3.4820676185644697E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6788782723510400     
 Born           1   2.2140358108797904E-002
 Born           2   3.7131073367055406E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.063648482163993     
 Born           1   1.7557921813783031E-002
 Born           2   2.2656951263746760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4171270207292714     
 Born           1   2.2309470564608896E-002
 Born           2   3.7613320174860874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6425909817932576     
 Born           1   2.1569982605686700E-002
 Born           2   3.5268343930287328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6424069116533948     
 Born           1   2.1569982605689278E-002
 Born           2   3.5268343911777774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2835185901381818     
 Born           1   2.1569982605684480E-002
 Born           2   3.5268343919237702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6425695508839406     
 Born           1   2.2309470564623488E-002
 Born           2   3.7613320168214661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2849764700382655     
 Born           1   2.1569982605692432E-002
 Born           2   3.5268343905896716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2847923998846724     
 Born           1   2.1569982605685590E-002
 Born           2   3.5268343914768634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2849764624542157     
 Born           1   2.2309470564608299E-002
 Born           2   3.7613320169260658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6425909817932443     
 Born           1   2.1569982605682568E-002
 Born           2   3.5268343931180826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2835185901381090     
 Born           1   2.1569982605696213E-002
 Born           2   3.5268343912467767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6424069116537918     
 Born           1   2.1569982605687953E-002
 Born           2   3.5268343914024939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6425695508837985     
 Born           1   2.2309470564597925E-002
 Born           2   3.7613320173098253E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.0716111488973     
 Born           1   1.7557921813783031E-002
 Born           2   2.2656951263746760E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8002691604929115     
 Born           1   2.2309470564608896E-002
 Born           2   3.7613320174860874E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6425909817932576     
 Born           1   2.1569982605686700E-002
 Born           2   3.5268343930287328E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6424069116533948     
 Born           1   2.1569982605689278E-002
 Born           2   3.5268343911777774E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2835185901381818     
 Born           1   2.1569982605684480E-002
 Born           2   3.5268343919237702E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6425695508839406     
 Born           1   2.2309470564623488E-002
 Born           2   3.7613320168214661E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2849764700382655     
 Born           1   2.1569982605692432E-002
 Born           2   3.5268343905896716E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2847923998846724     
 Born           1   2.1569982605685590E-002
 Born           2   3.5268343914768634E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2849764624542157     
 Born           1   2.2309470564608299E-002
 Born           2   3.7613320169260658E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6425909817932443     
 Born           1   2.1569982605682568E-002
 Born           2   3.5268343931180826E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2835185901381090     
 Born           1   2.1569982605696213E-002
 Born           2   3.5268343912467767E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6424069116537918     
 Born           1   2.1569982605687953E-002
 Born           2   3.5268343914024939E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6425695508837985     
 Born           1   2.2309470564597925E-002
 Born           2   3.7613320173098253E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.965006332956806     
 Born           1   1.7716051621866111E-002
 Born           2   2.2989310783228602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5213602006040299     
 Born           1   2.2521834760739379E-002
 Born           2   3.8204632349963606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6023375277884786     
 Born           1   2.1772752537217457E-002
 Born           2   3.5817438626900778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6021542376569538     
 Born           1   2.1772752537189098E-002
 Born           2   3.5817438620411143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2030339936171277     
 Born           1   2.1772752537226429E-002
 Born           2   3.5817438605680088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6023179244697126     
 Born           1   2.2521834760728790E-002
 Born           2   3.8204632345317258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2044721692750224     
 Born           1   2.1772752537222034E-002
 Born           2   3.5817438619685121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2042888791299342     
 Born           1   2.1772752537212413E-002
 Born           2   3.5817438605185150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2044721620453931     
 Born           1   2.2521834760739882E-002
 Born           2   3.8204632348903792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6023375277884719     
 Born           1   2.1772752537196224E-002
 Born           2   3.5817438629233798E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2030339936170549     
 Born           1   2.1772752537225666E-002
 Born           2   3.5817438609337597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6021542376573406     
 Born           1   2.1772752537217804E-002
 Born           2   3.5817438617711236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6023179244695753     
 Born           1   2.2521834760717886E-002
 Born           2   3.8204632345082941E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.2386836936346     
 Born           1   1.7716051621866111E-002
 Born           2   2.2989310783228602E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9009671969470343     
 Born           1   2.2521834760739379E-002
 Born           2   3.8204632349963606E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6023375277884786     
 Born           1   2.1772752537217457E-002
 Born           2   3.5817438626900778E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6021542376569538     
 Born           1   2.1772752537189098E-002
 Born           2   3.5817438620411143E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2030339936171277     
 Born           1   2.1772752537226429E-002
 Born           2   3.5817438605680088E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6023179244697126     
 Born           1   2.2521834760728790E-002
 Born           2   3.8204632345317258E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2044721692750224     
 Born           1   2.1772752537222034E-002
 Born           2   3.5817438619685121E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2042888791299342     
 Born           1   2.1772752537212413E-002
 Born           2   3.5817438605185150E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2044721620453931     
 Born           1   2.2521834760739882E-002
 Born           2   3.8204632348903792E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6023375277884719     
 Born           1   2.1772752537196224E-002
 Born           2   3.5817438629233798E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2030339936170549     
 Born           1   2.1772752537225666E-002
 Born           2   3.5817438609337597E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6021542376573406     
 Born           1   2.1772752537217804E-002
 Born           2   3.5817438617711236E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6023179244695753     
 Born           1   2.2521834760717886E-002
 Born           2   3.8204632345082941E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.557992125154126     
 Born           1   1.7912625534348775E-002
 Born           2   2.3392579953650393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6471212171987988     
 Born           1   2.2784800890599258E-002
 Born           2   3.8919975561195030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5588238894218058     
 Born           1   2.2024025928556231E-002
 Born           2   3.6481928683252165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586414657070153     
 Born           1   2.2024025928549580E-002
 Born           2   3.6481928680480585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1222116678296050     
 Born           1   2.2024025928544994E-002
 Born           2   3.6481928689222419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5635254063406432     
 Born           1   2.2784800890601947E-002
 Born           2   3.8919975554995257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1174477174812498     
 Born           1   2.2024025928530613E-002
 Born           2   3.6481928691784118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1222116678261438     
 Born           1   2.2024025928541024E-002
 Born           2   3.6481928676844964E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1174477106309553     
 Born           1   2.2784800890598086E-002
 Born           2   3.8919975564114116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5588238894217938     
 Born           1   2.2024025928552016E-002
 Born           2   3.6481928682418176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1222116678295473     
 Born           1   2.2024025928533215E-002
 Born           2   3.6481928701408519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5586414657073955     
 Born           1   2.2024025928549375E-002
 Born           2   3.6481928686222099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5635254063403479     
 Born           1   2.2784800890595119E-002
 Born           2   3.8919975574637341E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.6471052194261     
 Born           1   1.7912625534348775E-002
 Born           2   2.3392579953650393E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0225849437563914     
 Born           1   2.2784800890599258E-002
 Born           2   3.8919975561195030E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5588238894218058     
 Born           1   2.2024025928556231E-002
 Born           2   3.6481928683252165E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5586414657070153     
 Born           1   2.2024025928549580E-002
 Born           2   3.6481928680480585E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1222116678296050     
 Born           1   2.2024025928544994E-002
 Born           2   3.6481928689222419E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5635254063406432     
 Born           1   2.2784800890601947E-002
 Born           2   3.8919975554995257E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1174477174812498     
 Born           1   2.2024025928530613E-002
 Born           2   3.6481928691784118E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1222116678261438     
 Born           1   2.2024025928541024E-002
 Born           2   3.6481928676844964E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1174477106309553     
 Born           1   2.2784800890598086E-002
 Born           2   3.8919975564114116E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5588238894217938     
 Born           1   2.2024025928552016E-002
 Born           2   3.6481928682418176E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1222116678295473     
 Born           1   2.2024025928533215E-002
 Born           2   3.6481928701408519E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5586414657073955     
 Born           1   2.2024025928549375E-002
 Born           2   3.6481928686222099E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5635254063403479     
 Born           1   2.2784800890595119E-002
 Born           2   3.8919975574637341E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.868138515804912     
 Born           1   1.8154146928205991E-002
 Born           2   2.3876962123059970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7969483661465100     
 Born           1   2.3106746319170205E-002
 Born           2   3.9776755393417204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5699938833649290     
 Born           1   2.2331867674696769E-002
 Born           2   3.7278052678930125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5125307614325907     
 Born           1   2.2331867674698989E-002
 Born           2   3.7278052658076661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1449076544340882     
 Born           1   2.2331867674725833E-002
 Born           2   3.7278052644670766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5749137905887185     
 Born           1   2.3106746319161760E-002
 Born           2   3.9776755396608980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0252274172161382     
 Born           1   2.2331867674694438E-002
 Born           2   3.7278052674863330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1449076544306021     
 Born           1   2.2331867674709797E-002
 Born           2   3.7278052639928675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0252274107631596     
 Born           1   2.3106746319165213E-002
 Born           2   3.9776755398087439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5699938833650884     
 Born           1   2.2331867674716115E-002
 Born           2   3.7278052656957690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1449076544340340     
 Born           1   2.2331867674680025E-002
 Born           2   3.7278052682194468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5125307614329540     
 Born           1   2.2331867674698507E-002
 Born           2   3.7278052673903973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5749137905884205     
 Born           1   2.3106746319179753E-002
 Born           2   3.9776755402932623E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.6211441275041     
 Born           1   1.8154146928205991E-002
 Born           2   2.3876962123059970E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1675373937443005     
 Born           1   2.3106746319170205E-002
 Born           2   3.9776755393417204E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5699938833649290     
 Born           1   2.2331867674696769E-002
 Born           2   3.7278052678930125E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5125307614325907     
 Born           1   2.2331867674698989E-002
 Born           2   3.7278052658076661E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1449076544340882     
 Born           1   2.2331867674725833E-002
 Born           2   3.7278052644670766E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5749137905887185     
 Born           1   2.3106746319161760E-002
 Born           2   3.9776755396608980E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0252274172161382     
 Born           1   2.2331867674694438E-002
 Born           2   3.7278052674863330E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1449076544306021     
 Born           1   2.2331867674709797E-002
 Born           2   3.7278052639928675E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0252274107631596     
 Born           1   2.3106746319165213E-002
 Born           2   3.9776755398087439E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5699938833650884     
 Born           1   2.2331867674716115E-002
 Born           2   3.7278052656957690E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1449076544340340     
 Born           1   2.2331867674680025E-002
 Born           2   3.7278052682194468E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5125307614329540     
 Born           1   2.2331867674698507E-002
 Born           2   3.7278052673903973E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5749137905884205     
 Born           1   2.3106746319179753E-002
 Born           2   3.9776755402932623E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.955075683380869     
 Born           1   1.8447785492157823E-002
 Born           2   2.4453973616572795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9731392007740283     
 Born           1   2.3496946446424541E-002
 Born           2   4.0794710732562203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5855854743234112     
 Born           1   2.2705202133520671E-002
 Born           2   3.8224216862467828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4643995699791561     
 Born           1   2.2705202133482597E-002
 Born           2   3.8224216887262611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1761877631846076     
 Born           1   2.2705202133505215E-002
 Born           2   3.8224216880525033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5906023110578298     
 Born           1   2.3496946446422404E-002
 Born           2   4.0794710725229215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9289661276285095     
 Born           1   2.2705202133505641E-002
 Born           2   3.8224216856607831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1761877631810771     
 Born           1   2.2705202133486171E-002
 Born           2   3.8224216879694947E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9289661215843088     
 Born           1   2.3496946446428923E-002
 Born           2   4.0794710723310882E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5855854743235809     
 Born           1   2.2705202133500264E-002
 Born           2   3.8224216892195439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1761877631845508     
 Born           1   2.2705202133507619E-002
 Born           2   3.8224216853339571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4643995699795056     
 Born           1   2.2705202133510141E-002
 Born           2   3.8224216866476923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5906023110575349     
 Born           1   2.3496946446423257E-002
 Born           2   4.0794710734956229E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.48225799095962     
 Born           1   1.8447785492157823E-002
 Born           2   2.4453973616572795E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3379194487997204     
 Born           1   2.3496946446424541E-002
 Born           2   4.0794710732562203E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5855854743234112     
 Born           1   2.2705202133520671E-002
 Born           2   3.8224216862467828E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4643995699791561     
 Born           1   2.2705202133482597E-002
 Born           2   3.8224216887262611E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1761877631846076     
 Born           1   2.2705202133505215E-002
 Born           2   3.8224216880525033E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5906023110578298     
 Born           1   2.3496946446422404E-002
 Born           2   4.0794710725229215E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9289661276285095     
 Born           1   2.2705202133505641E-002
 Born           2   3.8224216856607831E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1761877631810771     
 Born           1   2.2705202133486171E-002
 Born           2   3.8224216879694947E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9289661215843088     
 Born           1   2.3496946446428923E-002
 Born           2   4.0794710723310882E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5855854743235809     
 Born           1   2.2705202133500264E-002
 Born           2   3.8224216892195439E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1761877631845508     
 Born           1   2.2705202133507619E-002
 Born           2   3.8224216853339571E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4643995699795056     
 Born           1   2.2705202133510141E-002
 Born           2   3.8224216866476923E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5906023110575349     
 Born           1   2.3496946446423257E-002
 Born           2   4.0794710734956229E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.920126665686542     
 Born           1   1.8801123423528784E-002
 Born           2   2.5136162320752242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1770202048624627     
 Born           1   2.3965277076699258E-002
 Born           2   4.1995497268276029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6062617568217497     
 Born           1   2.3153524442919963E-002
 Born           2   3.9340602570815618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4146494153738192     
 Born           1   2.3153524442948326E-002
 Born           2   3.9340602547003604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2176556217142611     
 Born           1   2.3153524442949210E-002
 Born           2   3.9340602541211342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6113938904451692     
 Born           1   2.3965277076697260E-002
 Born           2   4.1995497262826924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8294668589609779     
 Born           1   2.3153524442918509E-002
 Born           2   3.9340602553434651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2176556217106791     
 Born           1   2.3153524442942754E-002
 Born           2   3.9340602536092973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8294668533311915     
 Born           1   2.3965277076701857E-002
 Born           2   4.1995497260142236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6062617568219180     
 Born           1   2.3153524442931960E-002
 Born           2   3.9340602558196297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2176556217142025     
 Born           1   2.3153524442907129E-002
 Born           2   3.9340602563913709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4146494153741616     
 Born           1   2.3153524442924352E-002
 Born           2   3.9340602572493868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6113938904448615     
 Born           1   2.3965277076713632E-002
 Born           2   4.1995497264327649E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.53081526643302     
 Born           1   1.8801123423528784E-002
 Born           2   2.5136162320752242E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5347375982153766     
 Born           1   2.3965277076699258E-002
 Born           2   4.1995497268276029E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6062617568217497     
 Born           1   2.3153524442919963E-002
 Born           2   3.9340602570815618E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4146494153738192     
 Born           1   2.3153524442948326E-002
 Born           2   3.9340602547003604E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2176556217142611     
 Born           1   2.3153524442949210E-002
 Born           2   3.9340602541211342E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6113938904451692     
 Born           1   2.3965277076697260E-002
 Born           2   4.1995497262826924E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8294668589609779     
 Born           1   2.3153524442918509E-002
 Born           2   3.9340602553434651E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2176556217106791     
 Born           1   2.3153524442942754E-002
 Born           2   3.9340602536092973E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8294668533311915     
 Born           1   2.3965277076701857E-002
 Born           2   4.1995497260142236E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6062617568219180     
 Born           1   2.3153524442931960E-002
 Born           2   3.9340602558196297E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2176556217142025     
 Born           1   2.3153524442907129E-002
 Born           2   3.9340602563913709E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4146494153741616     
 Born           1   2.3153524442924352E-002
 Born           2   3.9340602572493868E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6113938904448615     
 Born           1   2.3965277076713632E-002
 Born           2   4.1995497264327649E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.909396795386620     
 Born           1   1.9221654594369173E-002
 Born           2   2.5936465728698293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4075941746447915     
 Born           1   2.4521617310600805E-002
 Born           2   4.3401694688733520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6327630311524235     
 Born           1   2.3686323079535075E-002
 Born           2   4.0648234195161556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3633783458894051     
 Born           1   2.3686323079530822E-002
 Born           2   4.0648234185839707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2707940614992621     
 Born           1   2.3686323079539176E-002
 Born           2   4.0648234197030849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6380310601167278     
 Born           1   2.4521617310606321E-002
 Born           2   4.3401694678820747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7269256555458350     
 Born           1   2.3686323079529253E-002
 Born           2   4.0648234199084728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2707940614956295     
 Born           1   2.3686323079524875E-002
 Born           2   4.0648234188998348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7269256503312445     
 Born           1   2.4521617310594622E-002
 Born           2   4.3401694685456546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6327630311525883     
 Born           1   2.3686323079536772E-002
 Born           2   4.0648234193550946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2707940614992133     
 Born           1   2.3686323079526481E-002
 Born           2   4.0648234199223160E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3633783458897319     
 Born           1   2.3686323079532817E-002
 Born           2   4.0648234193246062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6380310601164219     
 Born           1   2.4521617310614890E-002
 Born           2   4.3401694667314435E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.02086766456853     
 Born           1   1.9221654594369173E-002
 Born           2   2.5936465728698293E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7565097528076610     
 Born           1   2.4521617310600805E-002
 Born           2   4.3401694688733520E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6327630311524235     
 Born           1   2.3686323079535075E-002
 Born           2   4.0648234195161556E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3633783458894051     
 Born           1   2.3686323079530822E-002
 Born           2   4.0648234185839707E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2707940614992621     
 Born           1   2.3686323079539176E-002
 Born           2   4.0648234197030849E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6380310601167278     
 Born           1   2.4521617310606321E-002
 Born           2   4.3401694678820747E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7269256555458350     
 Born           1   2.3686323079529253E-002
 Born           2   4.0648234199084728E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2707940614956295     
 Born           1   2.3686323079524875E-002
 Born           2   4.0648234188998348E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7269256503312445     
 Born           1   2.4521617310594622E-002
 Born           2   4.3401694685456546E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6327630311525883     
 Born           1   2.3686323079536772E-002
 Born           2   4.0648234193550946E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2707940614992133     
 Born           1   2.3686323079526481E-002
 Born           2   4.0648234199223160E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3633783458897319     
 Born           1   2.3686323079532817E-002
 Born           2   4.0648234193246062E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6380310601164219     
 Born           1   2.4521617310614890E-002
 Born           2   4.3401694667314435E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.099279440021828     
 Born           1   1.9715866959933871E-002
 Born           2   2.6866943226852103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6592725275128926     
 Born           1   2.5174745670041722E-002
 Born           2   4.5034806030406817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6656564522267199     
 Born           1   2.4312014150028032E-002
 Born           2   4.2167106810767883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3138719202985119     
 Born           1   2.4312014150013564E-002
 Born           2   4.2167106808319071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3367393906641505     
 Born           1   2.4312014150033576E-002
 Born           2   4.2167106810142048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6710829735189066     
 Born           1   2.5174745670032483E-002
 Born           2   4.5034806045679952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6233919663584722     
 Born           1   2.4312014150019878E-002
 Born           2   4.2167106797849377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3367393906604397     
 Born           1   2.4312014150018442E-002
 Born           2   4.2167106816235983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6234683541080619     
 Born           1   2.5174745670033975E-002
 Born           2   4.5034806040013634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6656564522268957     
 Born           1   2.4312014150019223E-002
 Born           2   4.2167106814928387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3367393906640954     
 Born           1   2.4312014150003912E-002
 Born           2   4.2167106809201238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3138719202980358     
 Born           1   2.4312014150021159E-002
 Born           2   4.2167106811383832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6710829735185939     
 Born           1   2.5174745670029086E-002
 Born           2   4.5034806062481298E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.12454902674267     
 Born           1   1.9715866959933871E-002
 Born           2   2.6866943226852103E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9969521599443549     
 Born           1   2.5174745670041722E-002
 Born           2   4.5034806030406817E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6656564522267199     
 Born           1   2.4312014150028032E-002
 Born           2   4.2167106810767883E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3138719202985119     
 Born           1   2.4312014150013564E-002
 Born           2   4.2167106808319071E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3367393906641505     
 Born           1   2.4312014150033576E-002
 Born           2   4.2167106810142048E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6710829735189066     
 Born           1   2.5174745670032483E-002
 Born           2   4.5034806045679952E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6233919663584722     
 Born           1   2.4312014150019878E-002
 Born           2   4.2167106797849377E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3367393906604397     
 Born           1   2.4312014150018442E-002
 Born           2   4.2167106816235983E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6234683541080619     
 Born           1   2.5174745670033975E-002
 Born           2   4.5034806040013634E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6656564522268957     
 Born           1   2.4312014150019223E-002
 Born           2   4.2167106814928387E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3367393906640954     
 Born           1   2.4312014150003912E-002
 Born           2   4.2167106809201238E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3138719202980358     
 Born           1   2.4312014150021159E-002
 Born           2   4.2167106811383832E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6710829735185939     
 Born           1   2.5174745670029086E-002
 Born           2   4.5034806062481298E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.644368658742017     
 Born           1   2.0287659608785601E-002
 Born           2   2.7936481207294804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9186470863845475     
 Born           1   2.5930424403778497E-002
 Born           2   4.6911596071362969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7051535631020243     
 Born           1   2.5036094038881952E-002
 Born           2   4.3912762779083402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3482473468314113     
 Born           1   2.5036094038874815E-002
 Born           2   4.3912762786073423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4159160309822294     
 Born           1   2.5036094038884509E-002
 Born           2   4.3912762774558572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7107625096604022     
 Born           1   2.5930424403780475E-002
 Born           2   4.6911596069491094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6919999036657103     
 Born           1   2.5036094038867147E-002
 Born           2   4.3912762775471816E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4159160309784395     
 Born           1   2.5036094038872025E-002
 Born           2   4.3912762772240975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6920792224781200     
 Born           1   2.5930424403775947E-002
 Born           2   4.6911596072353665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7051535631022019     
 Born           1   2.5036094038897908E-002
 Born           2   4.3912762756357508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4159160309821717     
 Born           1   2.5036094038854678E-002
 Born           2   4.3912762784873048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3482473468309149     
 Born           1   2.5036094038885272E-002
 Born           2   4.3912762774546084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7107625096600825     
 Born           1   2.5930424403763339E-002
 Born           2   4.6911596069237797E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.88199802230395     
 Born           1   2.0287659608785601E-002
 Born           2   2.7936481207294804E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2417454699843233     
 Born           1   2.5930424403778497E-002
 Born           2   4.6911596071362969E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7051535631020243     
 Born           1   2.5036094038881952E-002
 Born           2   4.3912762779083402E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3482473468314113     
 Born           1   2.5036094038874815E-002
 Born           2   4.3912762786073423E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4159160309822294     
 Born           1   2.5036094038884509E-002
 Born           2   4.3912762774558572E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7107625096604022     
 Born           1   2.5930424403780475E-002
 Born           2   4.6911596069491094E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6919999036657103     
 Born           1   2.5036094038867147E-002
 Born           2   4.3912762775471816E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4159160309784395     
 Born           1   2.5036094038872025E-002
 Born           2   4.3912762772240975E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6920792224781200     
 Born           1   2.5930424403775947E-002
 Born           2   4.6911596072353665E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7051535631022019     
 Born           1   2.5036094038897908E-002
 Born           2   4.3912762756357508E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4159160309821717     
 Born           1   2.5036094038854678E-002
 Born           2   4.3912762784873048E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3482473468309149     
 Born           1   2.5036094038885272E-002
 Born           2   4.3912762774546084E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7107625096600825     
 Born           1   2.5930424403763339E-002
 Born           2   4.6911596069237797E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.683164707314223     
 Born           1   2.0935777729772204E-002
 Born           2   2.9146937208935532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1612801571418663     
 Born           1   2.6788278575147918E-002
 Born           2   4.9037885645673198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7508294929496451     
 Born           1   2.5858132518401637E-002
 Born           2   4.5890496275800771E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3879962540468065     
 Born           1   2.5858132518373787E-002
 Born           2   4.5890496273696545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5074742093059248     
 Born           1   2.5858132518408850E-002
 Born           2   4.5890496259733762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7566447665786593     
 Born           1   2.6788278575138786E-002
 Born           2   4.9037885646709085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7713361172981381     
 Born           1   2.5858132518396141E-002
 Born           2   4.5890496279153673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5074742093020390     
 Born           1   2.5858132518382090E-002
 Born           2   4.5890496272367835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7714187452928813     
 Born           1   2.6788278575149583E-002
 Born           2   4.9037885645568708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7508294929498271     
 Born           1   2.5858132518381739E-002
 Born           2   4.5890496275078821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5074742093058697     
 Born           1   2.5858132518399204E-002
 Born           2   4.5890496273622806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3879962540462882     
 Born           1   2.5858132518398184E-002
 Born           2   4.5890496274951997E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7566447665783365     
 Born           1   2.6788278575126025E-002
 Born           2   4.9037885645213056E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.13269455911188     
 Born           1   2.0935777729772204E-002
 Born           2   2.9146937208935532E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4654391256836323     
 Born           1   2.6788278575147918E-002
 Born           2   4.9037885645673198E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7508294929496451     
 Born           1   2.5858132518401637E-002
 Born           2   4.5890496275800771E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3879962540468065     
 Born           1   2.5858132518373787E-002
 Born           2   4.5890496273696545E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5074742093059248     
 Born           1   2.5858132518408850E-002
 Born           2   4.5890496259733762E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7566447665786593     
 Born           1   2.6788278575138786E-002
 Born           2   4.9037885646709085E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7713361172981381     
 Born           1   2.5858132518396141E-002
 Born           2   4.5890496279153673E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5074742093020390     
 Born           1   2.5858132518382090E-002
 Born           2   4.5890496272367835E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7714187452928813     
 Born           1   2.6788278575149583E-002
 Born           2   4.9037885645568708E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7508294929498271     
 Born           1   2.5858132518381739E-002
 Born           2   4.5890496275078821E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5074742093058697     
 Born           1   2.5858132518399204E-002
 Born           2   4.5890496273622806E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3879962540462882     
 Born           1   2.5858132518398184E-002
 Born           2   4.5890496274951997E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7566447665783365     
 Born           1   2.6788278575126025E-002
 Born           2   4.9037885645213056E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.123973030744352     
 Born           1   2.1649979975876841E-002
 Born           2   3.0487181193521116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3516141494081291     
 Born           1   2.7737099617901044E-002
 Born           2   5.1398874950112746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8012234015692168     
 Born           1   2.6767251644760827E-002
 Born           2   4.8086323181724749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4318510419000892     
 Born           1   2.6767251644736478E-002
 Born           2   4.8086323188166896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6084897807118761     
 Born           1   2.6767251644748285E-002
 Born           2   4.8086323179624806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8072664399624601     
 Born           1   2.7737099617901512E-002
 Born           2   5.1398874947872832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8588674456857701     
 Born           1   2.6767251644730091E-002
 Born           2   4.8086323189528139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6084897807078828     
 Born           1   2.6767251644746869E-002
 Born           2   4.8086323187996229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8589537282222084     
 Born           1   2.7737099617900957E-002
 Born           2   5.1398874956075472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8012234015694029     
 Born           1   2.6767251644741898E-002
 Born           2   4.8086323192107557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6084897807118228     
 Born           1   2.6767251644724540E-002
 Born           2   4.8086323193214148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4318510418995429     
 Born           1   2.6767251644750509E-002
 Born           2   4.8086323179693239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8072664399621270     
 Born           1   2.7737099617902737E-002
 Born           2   5.1398874954474756E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.42818862557908     
 Born           1   2.1649979975876841E-002
 Born           2   3.0487181193521116E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.6316983120312010     
 Born           1   2.7737099617901044E-002
 Born           2   5.1398874950112746E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8012234015692168     
 Born           1   2.6767251644760827E-002
 Born           2   4.8086323181724749E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4318510419000892     
 Born           1   2.6767251644736478E-002
 Born           2   4.8086323188166896E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6084897807118761     
 Born           1   2.6767251644748285E-002
 Born           2   4.8086323179624806E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8072664399624601     
 Born           1   2.7737099617901512E-002
 Born           2   5.1398874947872832E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8588674456857701     
 Born           1   2.6767251644730091E-002
 Born           2   4.8086323189528139E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6084897807078828     
 Born           1   2.6767251644746869E-002
 Born           2   4.8086323187996229E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8589537282222084     
 Born           1   2.7737099617900957E-002
 Born           2   5.1398874956075472E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8012234015694029     
 Born           1   2.6767251644741898E-002
 Born           2   4.8086323192107557E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6084897807118228     
 Born           1   2.6767251644724540E-002
 Born           2   4.8086323193214148E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4318510418995429     
 Born           1   2.6767251644750509E-002
 Born           2   4.8086323179693239E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8072664399621270     
 Born           1   2.7737099617902737E-002
 Born           2   5.1398874954474756E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.454860203315036     
 Born           1   2.2405988929749536E-002
 Born           2   3.1924921580253653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.0079230904257441     
 Born           1   2.8748577366960518E-002
 Born           2   5.3945686223368723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8533417426327023     
 Born           1   2.7736097623960874E-002
 Born           2   5.0454434962163823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4772130111693853     
 Born           1   2.7736097623937469E-002
 Born           2   5.0454434987051982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7129693225664351     
 Born           1   2.7736097623959958E-002
 Born           2   5.0454434984070961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8596276539411636     
 Born           1   2.8748577366973740E-002
 Born           2   5.3945686225504480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9494016201600060     
 Born           1   2.7736097623956804E-002
 Born           2   5.0454434969908407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7129693225623344     
 Born           1   2.7736097623946972E-002
 Born           2   5.0454434977895434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9494918126125400     
 Born           1   2.8748577366978820E-002
 Born           2   5.3945686221580549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8533417426328880     
 Born           1   2.7736097623957550E-002
 Born           2   5.0454434977371533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7129693225663756     
 Born           1   2.7736097623961429E-002
 Born           2   5.0454434960534165E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4772130111688049     
 Born           1   2.7736097623962234E-002
 Born           2   5.0454434963815598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8596276539408247     
 Born           1   2.8748577366972863E-002
 Born           2   5.3945686219597468E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.94234445743621     
 Born           1   2.2405988929749536E-002
 Born           2   3.1924921580253653E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.0079230904257441     
 Born           1   2.8748577366960518E-002
 Born           2   5.3945686223368723E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8533417426327023     
 Born           1   2.7736097623960874E-002
 Born           2   5.0454434962163823E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4772130111693853     
 Born           1   2.7736097623937469E-002
 Born           2   5.0454434987051982E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7129693225664351     
 Born           1   2.7736097623959958E-002
 Born           2   5.0454434984070961E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8596276539411636     
 Born           1   2.8748577366973740E-002
 Born           2   5.3945686225504480E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9494016201600060     
 Born           1   2.7736097623956804E-002
 Born           2   5.0454434969908407E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7129693225623344     
 Born           1   2.7736097623946972E-002
 Born           2   5.0454434977895434E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9494918126125400     
 Born           1   2.8748577366978820E-002
 Born           2   5.3945686221580549E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8533417426328880     
 Born           1   2.7736097623957550E-002
 Born           2   5.0454434977371533E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7129693225663756     
 Born           1   2.7736097623961429E-002
 Born           2   5.0454434960534165E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4772130111688049     
 Born           1   2.7736097623962234E-002
 Born           2   5.0454434963815598E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8596276539408247     
 Born           1   2.8748577366972863E-002
 Born           2   5.3945686219597468E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.421026898718544     
 Born           1   2.3160256673809478E-002
 Born           2   3.3397620193190687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7476012795613798     
 Born           1   2.9770595250122437E-002
 Born           2   5.6579972941081252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9021934922372763     
 Born           1   2.8714402917791544E-002
 Born           2   5.2902867357941881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5197483889720180     
 Born           1   2.8714402917783693E-002
 Born           2   5.2902867383509171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8109190402165716     
 Born           1   2.8714402917793182E-002
 Born           2   5.2902867384229223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9087256381510347     
 Born           1   2.9770595250126777E-002
 Born           2   5.6579972949467447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0342805387659997     
 Born           1   2.8714402917779963E-002
 Born           2   5.2902867371060246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8109190402123510     
 Born           1   2.8714402917780772E-002
 Born           2   5.2902867379225325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0343747252304558     
 Born           1   2.9770595250119422E-002
 Born           2   5.6579972949043836E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9021934922374713     
 Born           1   2.8714402917792581E-002
 Born           2   5.2902867369286972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8109190402165076     
 Born           1   2.8714402917780442E-002
 Born           2   5.2902867359696005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5197483889714061     
 Born           1   2.8714402917793150E-002
 Born           2   5.2902867360481591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9087256381506830     
 Born           1   2.9770595250126632E-002
 Born           2   5.6579972942654233E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.42841415236046     
 Born           1   2.3160256673809478E-002
 Born           2   3.3397620193190687E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7476012795613798     
 Born           1   2.9770595250122437E-002
 Born           2   5.6579972941081252E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9021934922372763     
 Born           1   2.8714402917791544E-002
 Born           2   5.2902867357941881E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5197483889720180     
 Born           1   2.8714402917783693E-002
 Born           2   5.2902867383509171E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8109190402165716     
 Born           1   2.8714402917793182E-002
 Born           2   5.2902867384229223E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9087256381510347     
 Born           1   2.9770595250126777E-002
 Born           2   5.6579972949467447E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0342805387659997     
 Born           1   2.8714402917779963E-002
 Born           2   5.2902867371060246E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8109190402123510     
 Born           1   2.8714402917780772E-002
 Born           2   5.2902867379225325E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0343747252304558     
 Born           1   2.9770595250119422E-002
 Born           2   5.6579972949043836E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9021934922374713     
 Born           1   2.8714402917792581E-002
 Born           2   5.2902867369286972E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8109190402165076     
 Born           1   2.8714402917780442E-002
 Born           2   5.2902867359696005E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5197483889714061     
 Born           1   2.8714402917793150E-002
 Born           2   5.2902867360481591E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9087256381506830     
 Born           1   2.9770595250126632E-002
 Born           2   5.6579972942654233E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.519980636036522     
 Born           1   2.3847444949558805E-002
 Born           2   3.4806703225683142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.5042825253492325     
 Born           1   3.0723433291085268E-002
 Born           2   5.9142985017926258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9406746815168594     
 Born           1   2.9625363327862201E-002
 Born           2   5.5283356299364394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5532874883954362     
 Born           1   2.9625363327839747E-002
 Born           2   5.5283356293647999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8881129103217900     
 Born           1   2.9625363327854641E-002
 Born           2   5.5283356297369435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9474383383337504     
 Born           1   3.0723433291087874E-002
 Born           2   5.9142985018222415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1011792894661880     
 Born           1   2.9625363327847702E-002
 Born           2   5.5283356290497884E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8881129103174787     
 Born           1   2.9625363327840659E-002
 Born           2   5.5283356293192655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1012772860183286     
 Born           1   3.0723433291093331E-002
 Born           2   5.9142985010409640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9406746815170517     
 Born           1   2.9625363327871523E-002
 Born           2   5.5283356283709545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8881129103217225     
 Born           1   2.9625363327844670E-002
 Born           2   5.5283356298912899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5532874883947883     
 Born           1   2.9625363327863176E-002
 Born           2   5.5283356306052329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9474383383333977     
 Born           1   3.0723433291099261E-002
 Born           2   5.9142985012352673E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.31171968691979     
 Born           1   2.3847444949558805E-002
 Born           2   3.4806703225683142E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.5042825253492325     
 Born           1   3.0723433291085268E-002
 Born           2   5.9142985017926258E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9406746815168594     
 Born           1   2.9625363327862201E-002
 Born           2   5.5283356299364394E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5532874883954362     
 Born           1   2.9625363327839747E-002
 Born           2   5.5283356293647999E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8881129103217900     
 Born           1   2.9625363327854641E-002
 Born           2   5.5283356297369435E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9474383383337504     
 Born           1   3.0723433291087874E-002
 Born           2   5.9142985018222415E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1011792894661880     
 Born           1   2.9625363327847702E-002
 Born           2   5.5283356290497884E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8881129103174787     
 Born           1   2.9625363327840659E-002
 Born           2   5.5283356293192655E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1012772860183286     
 Born           1   3.0723433291093331E-002
 Born           2   5.9142985010409640E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9406746815170517     
 Born           1   2.9625363327871523E-002
 Born           2   5.5283356283709545E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8881129103217225     
 Born           1   2.9625363327844670E-002
 Born           2   5.5283356298912899E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5532874883947883     
 Born           1   2.9625363327863176E-002
 Born           2   5.5283356306052329E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9474383383333977     
 Born           1   3.0723433291099261E-002
 Born           2   5.9142985012352673E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.967694505678487     
 Born           1   2.4385590906583838E-002
 Born           2   3.6022849296646230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2096031718301603     
 Born           1   3.1504830624806753E-002
 Born           2   6.1421395686483301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9603048609591300     
 Born           1   3.0370559238324230E-002
 Born           2   5.7396862455575690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5704635904137696     
 Born           1   3.0370559238321423E-002
 Born           2   5.7396862446949642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9275666684488737     
 Born           1   3.0370559238334920E-002
 Born           2   5.7396862444044441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9672619394550792     
 Born           1   3.1504830624813247E-002
 Born           2   6.1421395680257473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1353830189098630     
 Born           1   3.0370559238302283E-002
 Born           2   5.7396862456361269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9275666684444914     
 Born           1   3.0370559238317670E-002
 Born           2   5.7396862444724236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1354842902836388     
 Born           1   3.1504830624815489E-002
 Born           2   6.1421395682815797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9603048609593285     
 Born           1   3.0370559238329389E-002
 Born           2   5.7396862437073001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9275666684488115     
 Born           1   3.0370559238301988E-002
 Born           2   5.7396862458560485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5704635904130986     
 Born           1   3.0370559238328852E-002
 Born           2   5.7396862459869097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9672619394547195     
 Born           1   3.1504830624818451E-002
 Born           2   6.1421395675847779E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.01813502066466     
 Born           1   2.4385590906583838E-002
 Born           2   3.6022849296646230E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2096031718301603     
 Born           1   3.1504830624806753E-002
 Born           2   6.1421395686483301E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9603048609591300     
 Born           1   3.0370559238324230E-002
 Born           2   5.7396862455575690E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5704635904137696     
 Born           1   3.0370559238321423E-002
 Born           2   5.7396862446949642E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9275666684488737     
 Born           1   3.0370559238334920E-002
 Born           2   5.7396862444044441E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9672619394550792     
 Born           1   3.1504830624813247E-002
 Born           2   6.1421395680257473E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1353830189098630     
 Born           1   3.0370559238302283E-002
 Born           2   5.7396862456361269E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9275666684444914     
 Born           1   3.0370559238317670E-002
 Born           2   5.7396862444724236E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1354842902836388     
 Born           1   3.1504830624815489E-002
 Born           2   6.1421395682815797E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9603048609593285     
 Born           1   3.0370559238329389E-002
 Born           2   5.7396862437073001E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9275666684488115     
 Born           1   3.0370559238301988E-002
 Born           2   5.7396862458560485E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5704635904130986     
 Born           1   3.0370559238328852E-002
 Born           2   5.7396862459869097E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9672619394547195     
 Born           1   3.1504830624818451E-002
 Born           2   6.1421395675847779E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.777744622978865     
 Born           1   2.4693485554430301E-002
 Born           2   3.6910324523002408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7801423680041761     
 Born           1   3.2009817907768481E-002
 Born           2   6.3183506466272087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9532215205376051     
 Born           1   3.0849096420002386E-002
 Born           2   5.9027446464841398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5644444745311028     
 Born           1   3.0849096419981868E-002
 Born           2   5.9027446474823322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9135310609135896     
 Born           1   3.0849096420005065E-002
 Born           2   5.9027446463575524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9603096972776757     
 Born           1   3.2009817907774178E-002
 Born           2   6.3183506458919841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1232464209426203     
 Born           1   3.0849096419991728E-002
 Born           2   5.9027446461374377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9135310609091762     
 Born           1   3.0849096419990771E-002
 Born           2   5.9027446463173610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1233500607643210     
 Born           1   3.2009817907772083E-002
 Born           2   6.3183506448236478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9532215205377952     
 Born           1   3.0849096420000124E-002
 Born           2   5.9027446465636694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9135310609135274     
 Born           1   3.0849096419987926E-002
 Born           2   5.9027446458328460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5644444745304087     
 Born           1   3.0849096420008590E-002
 Born           2   5.9027446461501642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9603096972773209     
 Born           1   3.2009817907769113E-002
 Born           2   6.3183506472531050E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.56049908841521     
 Born           1   2.4693485554430301E-002
 Born           2   3.6910324523002408E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7801423680041761     
 Born           1   3.2009817907768481E-002
 Born           2   6.3183506466272087E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9532215205376051     
 Born           1   3.0849096420002386E-002
 Born           2   5.9027446464841398E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5644444745311028     
 Born           1   3.0849096419981868E-002
 Born           2   5.9027446474823322E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9135310609135896     
 Born           1   3.0849096420005065E-002
 Born           2   5.9027446463575524E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9603096972776757     
 Born           1   3.2009817907774178E-002
 Born           2   6.3183506458919841E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1232464209426203     
 Born           1   3.0849096419991728E-002
 Born           2   5.9027446461374377E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9135310609091762     
 Born           1   3.0849096419990771E-002
 Born           2   5.9027446463173610E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1233500607643210     
 Born           1   3.2009817907772083E-002
 Born           2   6.3183506448236478E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9532215205377952     
 Born           1   3.0849096420000124E-002
 Born           2   5.9027446465636694E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9135310609135274     
 Born           1   3.0849096419987926E-002
 Born           2   5.9027446458328460E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5644444745304087     
 Born           1   3.0849096420008590E-002
 Born           2   5.9027446461501642E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9603096972773209     
 Born           1   3.2009817907769113E-002
 Born           2   6.3183506472531050E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   66.009423035617218     
 Born           1   2.4718208645212653E-002
 Born           2   3.7369056623722320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.143006686875305     
 Born           1   3.2164062623770570E-002
 Born           2   6.4246302630986549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9151207520289950     
 Born           1   3.0989725032976465E-002
 Born           2   6.0004879122524611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5314863911126837     
 Born           1   3.0989725032974036E-002
 Born           2   6.0004879131473962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8373807149238228     
 Born           1   3.0989725032982349E-002
 Born           2   6.0004879132395750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9222601461697475     
 Born           1   3.2164062623774060E-002
 Born           2   6.4246302630354785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0572956473429036     
 Born           1   3.0989725032970972E-002
 Born           2   6.0004879136028905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8373807149194237     
 Born           1   3.0989725032966396E-002
 Born           2   6.0004879131512451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0574004703824622     
 Born           1   3.2164062623780965E-002
 Born           2   6.4246302630837255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9151207520291775     
 Born           1   3.0989725032979448E-002
 Born           2   6.0004879133383479E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8373807149237562     
 Born           1   3.0989725032973925E-002
 Born           2   6.0004879133295774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5314863911119732     
 Born           1   3.0989725032977356E-002
 Born           2   6.0004879125524199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9222601461693989     
 Born           1   3.2164062623750343E-002
 Born           2   6.4246302624825123E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.19105050503822     
 Born           1   2.4718208645212653E-002
 Born           2   3.7369056623722320E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.143006686875305     
 Born           1   3.2164062623770570E-002
 Born           2   6.4246302630986549E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9151207520289950     
 Born           1   3.0989725032976465E-002
 Born           2   6.0004879122524611E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5314863911126837     
 Born           1   3.0989725032974036E-002
 Born           2   6.0004879131473962E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8373807149238228     
 Born           1   3.0989725032982349E-002
 Born           2   6.0004879132395750E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9222601461697475     
 Born           1   3.2164062623774060E-002
 Born           2   6.4246302630354785E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0572956473429036     
 Born           1   3.0989725032970972E-002
 Born           2   6.0004879136028905E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8373807149194237     
 Born           1   3.0989725032966396E-002
 Born           2   6.0004879131512451E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0574004703824622     
 Born           1   3.2164062623780965E-002
 Born           2   6.4246302630837255E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9151207520291775     
 Born           1   3.0989725032979448E-002
 Born           2   6.0004879133383479E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8373807149237562     
 Born           1   3.0989725032973925E-002
 Born           2   6.0004879133295774E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5314863911119732     
 Born           1   3.0989725032977356E-002
 Born           2   6.0004879125524199E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9222601461693989     
 Born           1   3.2164062623750343E-002
 Born           2   6.4246302624825123E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.098947655456726     
 Born           1   2.4459792726430660E-002
 Born           2   3.7375803014651817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.266311744661319     
 Born           1   3.1956206698157463E-002
 Born           2   6.4546288964989240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8477195229615031     
 Born           1   3.0781928413871028E-002
 Born           2   6.0270671827642262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4730735572111278     
 Born           1   3.0781928413854170E-002
 Born           2   6.0270671825091717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7025461340655532     
 Born           1   3.0781928413868783E-002
 Born           2   6.0270671829403752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8548268208086371     
 Born           1   3.1956206698156624E-002
 Born           2   6.4546288967034764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9405014260469100     
 Born           1   3.0781928413849569E-002
 Born           2   6.0270671827286766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7025461340612233     
 Born           1   3.0781928413853993E-002
 Born           2   6.0270671833430519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9406061741032250     
 Born           1   3.1956206698141157E-002
 Born           2   6.4546288980343305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8477195229616759     
 Born           1   3.0781928413866601E-002
 Born           2   6.0270671825456226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7025461340654919     
 Born           1   3.0781928413847456E-002
 Born           2   6.0270671831517451E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4730735572104114     
 Born           1   3.0781928413867874E-002
 Born           2   6.0270671823976195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8548268208082961     
 Born           1   3.1956206698157741E-002
 Born           2   6.4546288966992250E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.70664858694988     
 Born           1   2.4459792726430660E-002
 Born           2   3.7375803014651817E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.266311744661319     
 Born           1   3.1956206698157463E-002
 Born           2   6.4546288964989240E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8477195229615031     
 Born           1   3.0781928413871028E-002
 Born           2   6.0270671827642262E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4730735572111278     
 Born           1   3.0781928413854170E-002
 Born           2   6.0270671825091717E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7025461340655532     
 Born           1   3.0781928413868783E-002
 Born           2   6.0270671829403752E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8548268208086371     
 Born           1   3.1956206698156624E-002
 Born           2   6.4546288967034764E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9405014260469100     
 Born           1   3.0781928413849569E-002
 Born           2   6.0270671827286766E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7025461340612233     
 Born           1   3.0781928413853993E-002
 Born           2   6.0270671833430519E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9406061741032250     
 Born           1   3.1956206698141157E-002
 Born           2   6.4546288980343305E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8477195229616759     
 Born           1   3.0781928413866601E-002
 Born           2   6.0270671825456226E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7025461340654919     
 Born           1   3.0781928413847456E-002
 Born           2   6.0270671831517451E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4730735572104114     
 Born           1   3.0781928413867874E-002
 Born           2   6.0270671823976195E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8548268208082961     
 Born           1   3.1956206698157741E-002
 Born           2   6.4546288966992250E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.095907594923297     
 Born           1   2.3976237838903017E-002
 Born           2   3.6997647475015584E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.173944408954133     
 Born           1   3.1448240568544505E-002
 Born           2   6.4170239790441711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7590054335705783     
 Born           1   3.0285813947214722E-002
 Born           2   5.9906600721285905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3961367944628673     
 Born           1   3.0285813947200011E-002
 Born           2   5.9906600723577577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5250157901641002     
 Born           1   3.0285813947220633E-002
 Born           2   5.9906600721468709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7660105913748927     
 Born           1   3.1448240568547052E-002
 Born           2   6.4170239784641907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7867144174082306     
 Born           1   3.0285813947199775E-002
 Born           2   5.9906600724560535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5250157901598680     
 Born           1   3.0285813947200060E-002
 Born           2   5.9906600727524032E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7868180087434489     
 Born           1   3.1448240568544214E-002
 Born           2   6.4170239785687851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7590054335707430     
 Born           1   3.0285813947223600E-002
 Born           2   5.9906600719351397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5250157901640371     
 Born           1   3.0285813947202315E-002
 Born           2   5.9906600723282430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3961367944621506     
 Born           1   3.0285813947205760E-002
 Born           2   5.9906600725096700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7660105913745623     
 Born           1   3.1448240568551424E-002
 Born           2   6.4170239796477357E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.08971097205904     
 Born           1   2.3976237838903017E-002
 Born           2   3.6997647475015584E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.173944408954133     
 Born           1   3.1448240568544505E-002
 Born           2   6.4170239790441711E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7590054335705783     
 Born           1   3.0285813947214722E-002
 Born           2   5.9906600721285905E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3961367944628673     
 Born           1   3.0285813947200011E-002
 Born           2   5.9906600723577577E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5250157901641002     
 Born           1   3.0285813947220633E-002
 Born           2   5.9906600721468709E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7660105913748927     
 Born           1   3.1448240568547052E-002
 Born           2   6.4170239784641907E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7867144174082306     
 Born           1   3.0285813947199775E-002
 Born           2   5.9906600724560535E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5250157901598680     
 Born           1   3.0285813947200060E-002
 Born           2   5.9906600727524032E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7868180087434489     
 Born           1   3.1448240568544214E-002
 Born           2   6.4170239785687851E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7590054335707430     
 Born           1   3.0285813947223600E-002
 Born           2   5.9906600719351397E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5250157901640371     
 Born           1   3.0285813947202315E-002
 Born           2   5.9906600723282430E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3961367944621506     
 Born           1   3.0285813947205760E-002
 Born           2   5.9906600725096700E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7660105913745623     
 Born           1   3.1448240568551424E-002
 Born           2   6.4170239796477357E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.617494628209890     
 Born           1   2.3364522007141845E-002
 Born           2   3.6367925886871742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9335035168663293     
 Born           1   3.0755765032983010E-002
 Born           2   6.3324129005853342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6609143275601745     
 Born           1   2.9613011518723472E-002
 Born           2   5.9105531078755257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3110380424255887     
 Born           1   2.9613011518718913E-002
 Born           2   5.9105531062155132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3286870874103434     
 Born           1   2.9613011518735355E-002
 Born           2   5.9105531063078384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6677730171678822     
 Born           1   3.0755765032988509E-002
 Born           2   6.3324129011876356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6166377595397536     
 Born           1   2.9613011518715777E-002
 Born           2   5.9105531065793667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3286870874062275     
 Born           1   2.9613011518716779E-002
 Born           2   5.9105531064089809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6167394798132246     
 Born           1   3.0755765032986378E-002
 Born           2   6.3324129000863992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6609143275603331     
 Born           1   2.9613011518731819E-002
 Born           2   5.9105531069111529E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3286870874102936     
 Born           1   2.9613011518728874E-002
 Born           2   5.9105531057616248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3110380424248769     
 Born           1   2.9613011518721685E-002
 Born           2   5.9105531076239548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6677730171675713     
 Born           1   3.0755765032989806E-002
 Born           2   6.3324129014614508E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   668.64439479693908     
 Born           1   2.3364522007141845E-002
 Born           2   3.6367925886871742E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9335035168663293     
 Born           1   3.0755765032983010E-002
 Born           2   6.3324129005853342E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6609143275601745     
 Born           1   2.9613011518723472E-002
 Born           2   5.9105531078755257E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3110380424255887     
 Born           1   2.9613011518718913E-002
 Born           2   5.9105531062155132E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3286870874103434     
 Born           1   2.9613011518735355E-002
 Born           2   5.9105531063078384E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6677730171678822     
 Born           1   3.0755765032988509E-002
 Born           2   6.3324129011876356E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6166377595397536     
 Born           1   2.9613011518715777E-002
 Born           2   5.9105531065793667E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3286870874062275     
 Born           1   2.9613011518716779E-002
 Born           2   5.9105531064089809E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6167394798132246     
 Born           1   3.0755765032986378E-002
 Born           2   6.3324129000863992E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6609143275603331     
 Born           1   2.9613011518731819E-002
 Born           2   5.9105531069111529E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3286870874102936     
 Born           1   2.9613011518728874E-002
 Born           2   5.9105531057616248E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3110380424248769     
 Born           1   2.9613011518721685E-002
 Born           2   5.9105531076239548E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6677730171675713     
 Born           1   3.0755765032989806E-002
 Born           2   6.3324129014614508E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.549210875760949     
 Born           1   2.2730744315720971E-002
 Born           2   3.5642127981280855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6338721525109854     
 Born           1   3.0011769309709686E-002
 Born           2   6.2263214517733502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5659383495493864     
 Born           1   2.8891752310216443E-002
 Born           2   5.8106075129509360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2286249640176883     
 Born           1   2.8891752310202180E-002
 Born           2   5.8106075134116013E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1385743533012356     
 Born           1   2.8891752310212557E-002
 Born           2   5.8106075134753605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5726362801953977     
 Born           1   3.0011769309716062E-002
 Born           2   6.2263214517616192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4519427910723000     
 Born           1   2.8891752310199859E-002
 Born           2   5.8106075134735614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1385743532972432     
 Born           1   2.8891752310196851E-002
 Born           2   5.8106075133063727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4520423653996248     
 Born           1   3.0011769309707035E-002
 Born           2   6.2263214520619513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5659383495495369     
 Born           1   2.8891752310217841E-002
 Born           2   5.8106075136051768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1385743533011796     
 Born           1   2.8891752310201857E-002
 Born           2   5.8106075130566003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2286249640169880     
 Born           1   2.8891752310215655E-002
 Born           2   5.8106075135441409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5726362801950891     
 Born           1   3.0011769309709335E-002
 Born           2   6.2263214525438046E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.16142831371030     
 Born           1   2.2730744315720971E-002
 Born           2   3.5642127981280855E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6338721525109854     
 Born           1   3.0011769309709686E-002
 Born           2   6.2263214517733502E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5659383495493864     
 Born           1   2.8891752310216443E-002
 Born           2   5.8106075129509360E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2286249640176883     
 Born           1   2.8891752310202180E-002
 Born           2   5.8106075134116013E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1385743533012356     
 Born           1   2.8891752310212557E-002
 Born           2   5.8106075134753605E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5726362801953977     
 Born           1   3.0011769309716062E-002
 Born           2   6.2263214517616192E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4519427910723000     
 Born           1   2.8891752310199859E-002
 Born           2   5.8106075134735614E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1385743532972432     
 Born           1   2.8891752310196851E-002
 Born           2   5.8106075133063727E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4520423653996248     
 Born           1   3.0011769309707035E-002
 Born           2   6.2263214520619513E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5659383495495369     
 Born           1   2.8891752310217841E-002
 Born           2   5.8106075136051768E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1385743533011796     
 Born           1   2.8891752310201857E-002
 Born           2   5.8106075130566003E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2286249640169880     
 Born           1   2.8891752310215655E-002
 Born           2   5.8106075135441409E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5726362801950891     
 Born           1   3.0011769309709335E-002
 Born           2   6.2263214525438046E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.716484446918606     
 Born           1   2.2166453382219332E-002
 Born           2   3.4960005207574210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.3438078315331854     
 Born           1   2.9335204594997215E-002
 Born           2   6.1226081078142368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4845437920001943     
 Born           1   2.8236625220359510E-002
 Born           2   5.7131053039408890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1579878377286761     
 Born           1   2.8236625220353136E-002
 Born           2   5.7131053043935183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9756373428450855     
 Born           1   2.8236625220368905E-002
 Born           2   5.7131053046339923E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4910938424099931     
 Born           1   2.9335204594999272E-002
 Born           2   6.1226081074983329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3107885135914321     
 Born           1   2.8236625220348577E-002
 Born           2   5.7131053044513795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9756373428411989     
 Born           1   2.8236625220352939E-002
 Born           2   5.7131053045208890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3108860704906258     
 Born           1   2.9335204595001784E-002
 Born           2   6.1226081073150105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4845437920003302     
 Born           1   2.8236625220367767E-002
 Born           2   5.7131053043361572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9756373428450251     
 Born           1   2.8236625220354226E-002
 Born           2   5.7131053038718781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1579878377279811     
 Born           1   2.8236625220368485E-002
 Born           2   5.7131053041318949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4910938424097089     
 Born           1   2.9335204594995931E-002
 Born           2   6.1226081076624201E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.51784361811701     
 Born           1   2.2166453382219332E-002
 Born           2   3.4960005207574210E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.3438078315331854     
 Born           1   2.9335204594997215E-002
 Born           2   6.1226081078142368E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4845437920001943     
 Born           1   2.8236625220359510E-002
 Born           2   5.7131053039408890E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1579878377286761     
 Born           1   2.8236625220353136E-002
 Born           2   5.7131053043935183E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9756373428450855     
 Born           1   2.8236625220368905E-002
 Born           2   5.7131053046339923E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4910938424099931     
 Born           1   2.9335204594999272E-002
 Born           2   6.1226081074983329E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3107885135914321     
 Born           1   2.8236625220348577E-002
 Born           2   5.7131053044513795E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9756373428411989     
 Born           1   2.8236625220352939E-002
 Born           2   5.7131053045208890E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3108860704906258     
 Born           1   2.9335204595001784E-002
 Born           2   6.1226081073150105E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4845437920003302     
 Born           1   2.8236625220367767E-002
 Born           2   5.7131053043361572E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9756373428450251     
 Born           1   2.8236625220354226E-002
 Born           2   5.7131053038718781E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1579878377279811     
 Born           1   2.8236625220368485E-002
 Born           2   5.7131053041318949E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4910938424097089     
 Born           1   2.9335204594995931E-002
 Born           2   6.1226081076624201E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.695541803922627     
 Born           1   2.1738314041096246E-002
 Born           2   3.4426704116710818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1139021519963546     
 Born           1   2.8815258767326279E-002
 Born           2   6.0397694766841170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4241513313296830     
 Born           1   2.7733484116506817E-002
 Born           2   5.6353092918584489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1055729108819148     
 Born           1   2.7733484116488339E-002
 Born           2   5.6353092923957829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8547379931877028     
 Born           1   2.7733484116509520E-002
 Born           2   5.6353092923875301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4305869641386533     
 Born           1   2.8815258767324211E-002
 Born           2   6.0397694763273386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2060511752406065     
 Born           1   2.7733484116492360E-002
 Born           2   5.6353092928076889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8547379931838890     
 Born           1   2.7733484116491205E-002
 Born           2   5.6353092927411921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2061471524662828     
 Born           1   2.8815258767320519E-002
 Born           2   6.0397694768419606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4241513313298166     
 Born           1   2.7733484116512459E-002
 Born           2   5.6353092926427045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8547379931876486     
 Born           1   2.7733484116496631E-002
 Born           2   5.6353092923725437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1055729108812327     
 Born           1   2.7733484116507005E-002
 Born           2   5.6353092920310830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4305869641383664     
 Born           1   2.8815258767323482E-002
 Born           2   6.0397694766253654E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   589.72582517567685     
 Born           1   2.1738314041096246E-002
 Born           2   3.4426704116710818E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1139021519963546     
 Born           1   2.8815258767326279E-002
 Born           2   6.0397694766841170E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4241513313296830     
 Born           1   2.7733484116506817E-002
 Born           2   5.6353092918584489E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1055729108819148     
 Born           1   2.7733484116488339E-002
 Born           2   5.6353092923957829E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8547379931877028     
 Born           1   2.7733484116509520E-002
 Born           2   5.6353092923875301E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4305869641386533     
 Born           1   2.8815258767324211E-002
 Born           2   6.0397694763273386E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2060511752406065     
 Born           1   2.7733484116492360E-002
 Born           2   5.6353092928076889E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8547379931838890     
 Born           1   2.7733484116491205E-002
 Born           2   5.6353092927411921E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2061471524662828     
 Born           1   2.8815258767320519E-002
 Born           2   6.0397694768419606E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4241513313298166     
 Born           1   2.7733484116512459E-002
 Born           2   5.6353092926427045E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8547379931876486     
 Born           1   2.7733484116496631E-002
 Born           2   5.6353092923725437E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1055729108812327     
 Born           1   2.7733484116507005E-002
 Born           2   5.6353092920310830E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4305869641383664     
 Born           1   2.8815258767323482E-002
 Born           2   6.0397694766253654E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.789955881472086     
 Born           1   2.1488042403802029E-002
 Born           2   3.4109903256533772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9767839574486530     
 Born           1   2.8509104590432367E-002
 Born           2   5.9899948592467878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3892806434657845     
 Born           1   2.7437329823797287E-002
 Born           2   5.5885895505794834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0753070715297128     
 Born           1   2.7437329823775607E-002
 Born           2   5.5885895508573936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7849289836759876     
 Born           1   2.7437329823794137E-002
 Born           2   5.5885895506392691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3956486485350310     
 Born           1   2.8509104590438712E-002
 Born           2   5.9899948595522611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1455740777730847     
 Born           1   2.7437329823777772E-002
 Born           2   5.5885895502557515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7849289836722315     
 Born           1   2.7437329823771995E-002
 Born           2   5.5885895514819198E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1456691153331633     
 Born           1   2.8509104590432689E-002
 Born           2   5.9899948592372678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3892806434659009     
 Born           1   2.7437329823789252E-002
 Born           2   5.5885895520246023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7849289836759290     
 Born           1   2.7437329823769094E-002
 Born           2   5.5885895515595046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0753070715290285     
 Born           1   2.7437329823795546E-002
 Born           2   5.5885895506772717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3956486485347410     
 Born           1   2.8509104590431659E-002
 Born           2   5.9899948589069067E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.20683868591721     
 Born           1   2.1488042403802029E-002
 Born           2   3.4109903256533772E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9767839574486530     
 Born           1   2.8509104590432367E-002
 Born           2   5.9899948592467878E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3892806434657845     
 Born           1   2.7437329823797287E-002
 Born           2   5.5885895505794834E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0753070715297128     
 Born           1   2.7437329823775607E-002
 Born           2   5.5885895508573936E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7849289836759876     
 Born           1   2.7437329823794137E-002
 Born           2   5.5885895506392691E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3956486485350310     
 Born           1   2.8509104590438712E-002
 Born           2   5.9899948595522611E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1455740777730847     
 Born           1   2.7437329823777772E-002
 Born           2   5.5885895502557515E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7849289836722315     
 Born           1   2.7437329823771995E-002
 Born           2   5.5885895514819198E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1456691153331633     
 Born           1   2.8509104590432689E-002
 Born           2   5.9899948592372678E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3892806434659009     
 Born           1   2.7437329823789252E-002
 Born           2   5.5885895520246023E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7849289836759290     
 Born           1   2.7437329823769094E-002
 Born           2   5.5885895515595046E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0753070715290285     
 Born           1   2.7437329823795546E-002
 Born           2   5.5885895506772717E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3956486485347410     
 Born           1   2.8509104590431659E-002
 Born           2   5.9899948589069067E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.473306326238358     
 Born           1   2.0486639879623549E-002
 Born           2   3.2812744704640196E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4158068212002100     
 Born           1   2.7270554219921504E-002
 Born           2   5.7828088739775391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2522542959454310     
 Born           1   2.6239846540661096E-002
 Born           2   5.3942618806128280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9563673400434975     
 Born           1   2.6239846540637605E-002
 Born           2   5.3942618799241177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5106010781271948     
 Born           1   2.6239846540660503E-002
 Born           2   5.3942618800562528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2583471136177806     
 Born           1   2.7270554219921150E-002
 Born           2   5.7828088739641126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9079161099064925     
 Born           1   2.6239846540641213E-002
 Born           2   5.3942618800157206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5106010781236296     
 Born           1   2.6239846540645158E-002
 Born           2   5.3942618798959914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.9080072885404533     
 Born           1   2.7270554219918822E-002
 Born           2   5.7828088737770261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2522542959455603     
 Born           1   2.6239846540658716E-002
 Born           2   5.3942618795012158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5106010781271513     
 Born           1   2.6239846540642552E-002
 Born           2   5.3942618803860894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9563673400428452     
 Born           1   2.6239846540653453E-002
 Born           2   5.3942618807636872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2583471136175204     
 Born           1   2.7270554219907362E-002
 Born           2   5.7828088740734144E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   539.92573486288950     
 Born           1   2.0486639879623549E-002
 Born           2   3.2812744704640196E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4158068212002100     
 Born           1   2.7270554219921504E-002
 Born           2   5.7828088739775391E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2522542959454310     
 Born           1   2.6239846540661096E-002
 Born           2   5.3942618806128280E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9563673400434975     
 Born           1   2.6239846540637605E-002
 Born           2   5.3942618799241177E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.5106010781271948     
 Born           1   2.6239846540660503E-002
 Born           2   5.3942618800562528E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2583471136177806     
 Born           1   2.7270554219921150E-002
 Born           2   5.7828088739641126E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.9079161099064925     
 Born           1   2.6239846540641213E-002
 Born           2   5.3942618800157206E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.5106010781236296     
 Born           1   2.6239846540645158E-002
 Born           2   5.3942618798959914E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.9080072885404533     
 Born           1   2.7270554219918822E-002
 Born           2   5.7828088737770261E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2522542959455603     
 Born           1   2.6239846540658716E-002
 Born           2   5.3942618795012158E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.5106010781271513     
 Born           1   2.6239846540642552E-002
 Born           2   5.3942618803860894E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9563673400428452     
 Born           1   2.6239846540653453E-002
 Born           2   5.3942618807636872E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2583471136175204     
 Born           1   2.7270554219907362E-002
 Born           2   5.7828088740734144E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.64949126995732     
 Born           1   1.6941333224796337E-002
 Born           2   2.7977534503389638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.4194405797031742     
 Born           1   2.2766342915407443E-002
 Born           2   4.9814917515972298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7878222350301247     
 Born           1   2.1890026399606934E-002
 Born           2   4.6438082660718715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5531621897938201     
 Born           1   2.1890026399601480E-002
 Born           2   4.6438082652161060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5807196304398001     
 Born           1   2.1890026399608711E-002
 Born           2   4.6438082663415695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7928978066776415     
 Born           1   2.2766342915404459E-002
 Born           2   4.9814917517425956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1023192951412013     
 Born           1   2.1890026399596672E-002
 Born           2   4.6438082660872828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5807196304368891     
 Born           1   2.1890026399600630E-002
 Born           2   4.6438082654365325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1023959035445698     
 Born           1   2.2766342915405552E-002
 Born           2   4.9814917517827503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7878222350302160     
 Born           1   2.1890026399614706E-002
 Born           2   4.6438082654260746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5807196304397477     
 Born           1   2.1890026399598722E-002
 Born           2   4.6438082659071602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5531621897932559     
 Born           1   2.1890026399608777E-002
 Born           2   4.6438082661674677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7928978066774275     
 Born           1   2.2766342915402839E-002
 Born           2   4.9814917521164596E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.40433443576234     
 Born           1   1.6941333224796337E-002
 Born           2   2.7977534503389638E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4194405797031742     
 Born           1   2.2766342915407443E-002
 Born           2   4.9814917515972298E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7878222350301247     
 Born           1   2.1890026399606934E-002
 Born           2   4.6438082660718715E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5531621897938201     
 Born           1   2.1890026399601480E-002
 Born           2   4.6438082652161060E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5807196304398001     
 Born           1   2.1890026399608711E-002
 Born           2   4.6438082663415695E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7928978066776415     
 Born           1   2.2766342915404459E-002
 Born           2   4.9814917517425956E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.1023192951412013     
 Born           1   2.1890026399596672E-002
 Born           2   4.6438082660872828E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5807196304368891     
 Born           1   2.1890026399600630E-002
 Born           2   4.6438082654365325E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.1023959035445698     
 Born           1   2.2766342915405552E-002
 Born           2   4.9814917517827503E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7878222350302160     
 Born           1   2.1890026399614706E-002
 Born           2   4.6438082654260746E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5807196304397477     
 Born           1   2.1890026399598722E-002
 Born           2   4.6438082659071602E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5531621897932559     
 Born           1   2.1890026399608777E-002
 Born           2   4.6438082661674677E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7928978066774275     
 Born           1   2.2766342915402839E-002
 Born           2   4.9814917521164596E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.870904283870047     
 Born           1   1.3588728553677876E-002
 Born           2   2.3191956716776729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6874545315462202     
 Born           1   1.8401133449748648E-002
 Born           2   4.1635707058271819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3690219275601321     
 Born           1   1.7678848329614940E-002
 Born           2   3.8787175041741199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1894903785108024     
 Born           1   1.7678848329610496E-002
 Born           2   3.8787175035005932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7421086646716830     
 Born           1   1.7678848329618177E-002
 Born           2   3.8787175039010128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3730872428539127     
 Born           1   1.8401133449751989E-002
 Born           2   4.1635707057802515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3757784746995863     
 Born           1   1.7678848329603130E-002
 Born           2   3.8787175037968975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7421086646694182     
 Born           1   1.7678848329611700E-002
 Born           2   3.8787175035360656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3758403021518895     
 Born           1   1.8401133449748877E-002
 Born           2   4.1635707061180984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3690219275602018     
 Born           1   1.7678848329621886E-002
 Born           2   3.8787175031437382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7421086646716657     
 Born           1   1.7678848329605392E-002
 Born           2   3.8787175035242051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1894903785103428     
 Born           1   1.7678848329613830E-002
 Born           2   3.8787175038690620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3730872428537577     
 Born           1   1.8401133449750078E-002
 Born           2   4.1635707058943245E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.13230543572058     
 Born           1   1.3588728553677876E-002
 Born           2   2.3191956716776729E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6874545315462202     
 Born           1   1.8401133449748648E-002
 Born           2   4.1635707058271819E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3690219275601321     
 Born           1   1.7678848329614940E-002
 Born           2   3.8787175041741199E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1894903785108024     
 Born           1   1.7678848329610496E-002
 Born           2   3.8787175035005932E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7421086646716830     
 Born           1   1.7678848329618177E-002
 Born           2   3.8787175039010128E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3730872428539127     
 Born           1   1.8401133449751989E-002
 Born           2   4.1635707057802515E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3757784746995863     
 Born           1   1.7678848329603130E-002
 Born           2   3.8787175037968975E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7421086646694182     
 Born           1   1.7678848329611700E-002
 Born           2   3.8787175035360656E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3758403021518895     
 Born           1   1.8401133449748877E-002
 Born           2   4.1635707061180984E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3690219275602018     
 Born           1   1.7678848329621886E-002
 Born           2   3.8787175031437382E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7421086646716657     
 Born           1   1.7678848329605392E-002
 Born           2   3.8787175035242051E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1894903785103428     
 Born           1   1.7678848329613830E-002
 Born           2   3.8787175038690620E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3730872428537577     
 Born           1   1.8401133449750078E-002
 Born           2   4.1635707058943245E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.695666044307405     
 Born           1   1.3327933060823520E-002
 Born           2   2.3033735473320949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8476587328462406     
 Born           1   1.8114711874411226E-002
 Born           2   4.1485144365950645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3071116377505549     
 Born           1   1.7397913137686082E-002
 Born           2   3.8638822903470597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1358314189606911     
 Born           1   1.7397913137676184E-002
 Born           2   3.8638822902036191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6182531155124122     
 Born           1   1.7397913137686551E-002
 Born           2   3.8638822902624025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3111419881247361     
 Born           1   1.8114711874412121E-002
 Born           2   4.1485144367593597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2684931428192794     
 Born           1   1.7397913137672562E-002
 Born           2   3.8638822901187518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6182531155101918     
 Born           1   1.7397913137675216E-002
 Born           2   3.8638822900896389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2685548236458684     
 Born           1   1.8114711874410650E-002
 Born           2   4.1485144366900995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3071116377506249     
 Born           1   1.7397913137686991E-002
 Born           2   3.8638822900805736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6182531155123820     
 Born           1   1.7397913137671871E-002
 Born           2   3.8638822902217530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1358314189602254     
 Born           1   1.7397913137687168E-002
 Born           2   3.8638822899559968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3111419881245840     
 Born           1   1.8114711874417832E-002
 Born           2   4.1485144362741000E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.61900873956216     
 Born           1   1.3327933060823520E-002
 Born           2   2.3033735473320949E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8476587328462406     
 Born           1   1.8114711874411226E-002
 Born           2   4.1485144365950645E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3071116377505549     
 Born           1   1.7397913137686082E-002
 Born           2   3.8638822903470597E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1358314189606911     
 Born           1   1.7397913137676184E-002
 Born           2   3.8638822902036191E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6182531155124122     
 Born           1   1.7397913137686551E-002
 Born           2   3.8638822902624025E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3111419881247361     
 Born           1   1.8114711874412121E-002
 Born           2   4.1485144367593597E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2684931428192794     
 Born           1   1.7397913137672562E-002
 Born           2   3.8638822901187518E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6182531155101918     
 Born           1   1.7397913137675216E-002
 Born           2   3.8638822900896389E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2685548236458684     
 Born           1   1.8114711874410650E-002
 Born           2   4.1485144366900995E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3071116377506249     
 Born           1   1.7397913137686991E-002
 Born           2   3.8638822900805736E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6182531155123820     
 Born           1   1.7397913137671871E-002
 Born           2   3.8638822902217530E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1358314189602254     
 Born           1   1.7397913137687168E-002
 Born           2   3.8638822899559968E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3111419881245840     
 Born           1   1.8114711874417832E-002
 Born           2   4.1485144362741000E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.246409605207475     
 Born           1   1.4250040711545271E-002
 Born           2   2.4839249336456498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9681477096124578     
 Born           1   1.9452550747976086E-002
 Born           2   4.4883340414306360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3558746984239349     
 Born           1   1.8677991678239900E-002
 Born           2   4.1800045786709601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1784174365257465     
 Born           1   1.8677991678236066E-002
 Born           2   4.1800045786210570E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7161686404173819     
 Born           1   1.8677991678251259E-002
 Born           2   4.1800045785306881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3602943939883603     
 Born           1   1.9452550747975573E-002
 Born           2   4.4883340414201592E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3533673668384050     
 Born           1   1.8677991678237429E-002
 Born           2   4.1800045783785908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7161686404150069     
 Born           1   1.8677991678237908E-002
 Born           2   4.1800045785377327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3534356080913934     
 Born           1   1.9452550747978279E-002
 Born           2   4.4883340408986667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3558746984239960     
 Born           1   1.8677991678247137E-002
 Born           2   4.1800045788057922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7161686404173486     
 Born           1   1.8677991678239216E-002
 Born           2   4.1800045780625723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1784174365252222     
 Born           1   1.8677991678245003E-002
 Born           2   4.1800045785939330E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3602943939882086     
 Born           1   1.9452550747977155E-002
 Born           2   4.4883340419002974E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.48811762428574     
 Born           1   1.4250040711545271E-002
 Born           2   2.4839249336456498E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9681477096124578     
 Born           1   1.9452550747976086E-002
 Born           2   4.4883340414306360E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3558746984239349     
 Born           1   1.8677991678239900E-002
 Born           2   4.1800045786709601E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1784174365257465     
 Born           1   1.8677991678236066E-002
 Born           2   4.1800045786210570E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7161686404173819     
 Born           1   1.8677991678251259E-002
 Born           2   4.1800045785306881E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3602943939883603     
 Born           1   1.9452550747975573E-002
 Born           2   4.4883340414201592E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3533673668384050     
 Born           1   1.8677991678237429E-002
 Born           2   4.1800045783785908E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7161686404150069     
 Born           1   1.8677991678237908E-002
 Born           2   4.1800045785377327E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3534356080913934     
 Born           1   1.9452550747978279E-002
 Born           2   4.4883340408986667E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3558746984239960     
 Born           1   1.8677991678247137E-002
 Born           2   4.1800045788057922E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7161686404173486     
 Born           1   1.8677991678239216E-002
 Born           2   4.1800045780625723E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1784174365252222     
 Born           1   1.8677991678245003E-002
 Born           2   4.1800045785939330E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3602943939882086     
 Born           1   1.9452550747977155E-002
 Born           2   4.4883340419002974E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.693005996348631     
 Born           1   1.5240308661357897E-002
 Born           2   2.6762104443822137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2863055037932947     
 Born           1   2.0897738822883972E-002
 Born           2   4.8527373373811339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4106987610724400     
 Born           1   2.0061155018766558E-002
 Born           2   4.5190316181192474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2262848080743403     
 Born           1   2.0061155018756823E-002
 Born           2   4.5190316185332398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8262412497875005     
 Born           1   2.0061155018776009E-002
 Born           2   4.5190316173384335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4155428581076355     
 Born           1   2.0897738822885238E-002
 Born           2   4.8527373375303228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4487774659947696     
 Born           1   2.0061155018764362E-002
 Born           2   4.5190316179685562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8262412497849434     
 Born           1   2.0061155018758457E-002
 Born           2   4.5190316185081229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4488528449538780     
 Born           1   2.0897738822883968E-002
 Born           2   4.8527373377576048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4106987610724939     
 Born           1   2.0061155018768078E-002
 Born           2   4.5190316185389224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8262412497874623     
 Born           1   2.0061155018759970E-002
 Born           2   4.5190316179069667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2262848080737476     
 Born           1   2.0061155018769736E-002
 Born           2   4.5190316179899698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4155428581074683     
 Born           1   2.0897738822883781E-002
 Born           2   4.8527373376730892E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.35561722546333     
 Born           1   1.5240308661357897E-002
 Born           2   2.6762104443822137E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2863055037932947     
 Born           1   2.0897738822883972E-002
 Born           2   4.8527373373811339E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4106987610724400     
 Born           1   2.0061155018766558E-002
 Born           2   4.5190316181192474E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2262848080743403     
 Born           1   2.0061155018756823E-002
 Born           2   4.5190316185332398E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8262412497875005     
 Born           1   2.0061155018776009E-002
 Born           2   4.5190316173384335E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4155428581076355     
 Born           1   2.0897738822885238E-002
 Born           2   4.8527373375303228E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4487774659947696     
 Born           1   2.0061155018764362E-002
 Born           2   4.5190316179685562E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8262412497849434     
 Born           1   2.0061155018758457E-002
 Born           2   4.5190316185081229E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4488528449538780     
 Born           1   2.0897738822883968E-002
 Born           2   4.8527373377576048E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4106987610724939     
 Born           1   2.0061155018768078E-002
 Born           2   4.5190316185389224E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8262412497874623     
 Born           1   2.0061155018759970E-002
 Born           2   4.5190316179069667E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2262848080737476     
 Born           1   2.0061155018769736E-002
 Born           2   4.5190316179899698E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4155428581074683     
 Born           1   2.0897738822883781E-002
 Born           2   4.8527373376730892E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.897686821140788     
 Born           1   1.6250548532693303E-002
 Born           2   2.8709977222630509E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7616891178903309     
 Born           1   2.2382980959694959E-002
 Born           2   5.2249347875550341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4691320703556259     
 Born           1   2.1482981367369220E-002
 Born           2   4.8653414480082034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2772913197120679     
 Born           1   2.1482981367353788E-002
 Born           2   4.8653414478055186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9435466913344754     
 Born           1   2.1482981367375149E-002
 Born           2   4.8653414474693516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4744148881418833     
 Born           1   2.2382980959696003E-002
 Born           2   5.2249347873437475E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5504548890748526     
 Born           1   2.1482981367359412E-002
 Born           2   4.8653414476234350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9435466913317652     
 Born           1   2.1482981367355616E-002
 Born           2   4.8653414476547054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5505376322866065     
 Born           1   2.2382980959696028E-002
 Born           2   5.2249347866667649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4691320703556781     
 Born           1   2.1482981367373470E-002
 Born           2   4.8653414477253866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9435466913344293     
 Born           1   2.1482981367359710E-002
 Born           2   4.8653414470867461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2772913197114055     
 Born           1   2.1482981367372141E-002
 Born           2   4.8653414470582770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4744148881417050     
 Born           1   2.2382980959693016E-002
 Born           2   5.2249347876935734E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.84707790239838     
 Born           1   1.6250548532693303E-002
 Born           2   2.8709977222630509E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7616891178903309     
 Born           1   2.2382980959694959E-002
 Born           2   5.2249347875550341E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4691320703556259     
 Born           1   2.1482981367369220E-002
 Born           2   4.8653414480082034E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2772913197120679     
 Born           1   2.1482981367353788E-002
 Born           2   4.8653414478055186E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9435466913344754     
 Born           1   2.1482981367375149E-002
 Born           2   4.8653414474693516E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4744148881418833     
 Born           1   2.2382980959696003E-002
 Born           2   5.2249347873437475E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5504548890748526     
 Born           1   2.1482981367359412E-002
 Born           2   4.8653414476234350E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9435466913317652     
 Born           1   2.1482981367355616E-002
 Born           2   4.8653414476547054E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5505376322866065     
 Born           1   2.2382980959696028E-002
 Born           2   5.2249347866667649E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4691320703556781     
 Born           1   2.1482981367373470E-002
 Born           2   4.8653414477253866E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9435466913344293     
 Born           1   2.1482981367359710E-002
 Born           2   4.8653414470867461E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2772913197114055     
 Born           1   2.1482981367372141E-002
 Born           2   4.8653414470582770E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4744148881417050     
 Born           1   2.2382980959693016E-002
 Born           2   5.2249347876935734E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.510063314056573     
 Born           1   1.7195592113038310E-002
 Born           2   3.0521792319470302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.277288211599938     
 Born           1   2.3784311879961533E-002
 Born           2   5.5743539594256231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5260569581300103     
 Born           1   2.2824735785387809E-002
 Born           2   5.1904821197833295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3269701406246219     
 Born           1   2.2824735785367173E-002
 Born           2   5.1904821203868229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0578116285382833     
 Born           1   2.2824735785380836E-002
 Born           2   5.1904821206073062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5317548285072862     
 Born           1   2.3784311879968881E-002
 Born           2   5.5743539593355517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6494950499922183     
 Born           1   2.2824735785366836E-002
 Born           2   5.1904821207391412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0578116285353971     
 Born           1   2.2824735785368755E-002
 Born           2   5.1904821204813585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6495847467226299     
 Born           1   2.3784311879967133E-002
 Born           2   5.5743539593336679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5260569581300609     
 Born           1   2.2824735785385540E-002
 Born           2   5.1904821201801516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0578116285382460     
 Born           1   2.2824735785368661E-002
 Born           2   5.1904821204258474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3269701406239029     
 Born           1   2.2824735785385630E-002
 Born           2   5.1904821193599913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5317548285071141     
 Born           1   2.3784311879960718E-002
 Born           2   5.5743539597475092E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.56884157471245     
 Born           1   1.7195592113038310E-002
 Born           2   3.0521792319470302E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.277288211599938     
 Born           1   2.3784311879961533E-002
 Born           2   5.5743539594256231E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5260569581300103     
 Born           1   2.2824735785387809E-002
 Born           2   5.1904821197833295E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3269701406246219     
 Born           1   2.2824735785367173E-002
 Born           2   5.1904821203868229E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0578116285382833     
 Born           1   2.2824735785380836E-002
 Born           2   5.1904821206073062E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5317548285072862     
 Born           1   2.3784311879968881E-002
 Born           2   5.5743539593355517E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6494950499922183     
 Born           1   2.2824735785366836E-002
 Born           2   5.1904821207391412E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0578116285353971     
 Born           1   2.2824735785368755E-002
 Born           2   5.1904821204813585E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6495847467226299     
 Born           1   2.3784311879967133E-002
 Born           2   5.5743539593336679E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5260569581300609     
 Born           1   2.2824735785385540E-002
 Born           2   5.1904821201801516E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0578116285382460     
 Born           1   2.2824735785368661E-002
 Born           2   5.1904821204258474E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3269701406239029     
 Born           1   2.2824735785385630E-002
 Born           2   5.1904821193599913E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5317548285071141     
 Born           1   2.3784311879960718E-002
 Born           2   5.5743539597475092E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.790635622039218     
 Born           1   1.7953626371474154E-002
 Born           2   3.1968659493246732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.618593235299260     
 Born           1   2.4918699388156045E-002
 Born           2   5.8561096302732442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5734237029737841     
 Born           1   2.3911061296196107E-002
 Born           2   5.4526768127700158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3682990381048763     
 Born           1   2.3911061296177736E-002
 Born           2   5.4526768120619565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1528810792763542     
 Born           1   2.3911061296194202E-002
 Born           2   5.4526768124356207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5794574396870891     
 Born           1   2.4918699388156062E-002
 Born           2   5.8561096301889373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7318959572774117     
 Born           1   2.3911061296176303E-002
 Born           2   5.4526768128571172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1528810792733273     
 Born           1   2.3911061296176182E-002
 Born           2   5.4526768125499641E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7319912702151092     
 Born           1   2.4918699388153193E-002
 Born           2   5.8561096307133550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5734237029738432     
 Born           1   2.3911061296191222E-002
 Born           2   5.4526768129161954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1528810792763262     
 Born           1   2.3911061296183051E-002
 Born           2   5.4526768124082677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3682990381041233     
 Born           1   2.3911061296191874E-002
 Born           2   5.4526768131950183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5794574396869061     
 Born           1   2.4918699388157311E-002
 Born           2   5.8561096303729237E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.64300256945370     
 Born           1   1.7953626371474154E-002
 Born           2   3.1968659493246732E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.618593235299260     
 Born           1   2.4918699388156045E-002
 Born           2   5.8561096302732442E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5734237029737841     
 Born           1   2.3911061296196107E-002
 Born           2   5.4526768127700158E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3682990381048763     
 Born           1   2.3911061296177736E-002
 Born           2   5.4526768120619565E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1528810792763542     
 Born           1   2.3911061296194202E-002
 Born           2   5.4526768124356207E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5794574396870891     
 Born           1   2.4918699388156062E-002
 Born           2   5.8561096301889373E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7318959572774117     
 Born           1   2.3911061296176303E-002
 Born           2   5.4526768128571172E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1528810792733273     
 Born           1   2.3911061296176182E-002
 Born           2   5.4526768125499641E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7319912702151092     
 Born           1   2.4918699388153193E-002
 Born           2   5.8561096307133550E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5734237029738432     
 Born           1   2.3911061296191222E-002
 Born           2   5.4526768129161954E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1528810792763262     
 Born           1   2.3911061296183051E-002
 Born           2   5.4526768124082677E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3682990381041233     
 Born           1   2.3911061296191874E-002
 Born           2   5.4526768131950183E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5794574396869061     
 Born           1   2.4918699388157311E-002
 Born           2   5.8561096303729237E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.638353145057934     
 Born           1   1.8390283432092973E-002
 Born           2   3.2799045410929800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.506368669968168     
 Born           1   2.5578959445655036E-002
 Born           2   6.0195580633366029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6017598823850276     
 Born           1   2.4543429765204693E-002
 Born           2   5.6047853169453021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3930175254283097     
 Born           1   2.4543429765193678E-002
 Born           2   5.6047853162140213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2097480447368238     
 Born           1   2.4543429765214494E-002
 Born           2   5.6047853161832604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6079881698115526     
 Born           1   2.5578959445655147E-002
 Born           2   6.0195580636301215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7811841456403856     
 Born           1   2.4543429765189674E-002
 Born           2   5.6047853163390379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2097480447337228     
 Born           1   2.4543429765189917E-002
 Born           2   5.6047853168262492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7812827044865438     
 Born           1   2.5578959445647878E-002
 Born           2   6.0195580635778142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6017598823850685     
 Born           1   2.4543429765197838E-002
 Born           2   5.6047853165292368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.2097480447367888     
 Born           1   2.4543429765188678E-002
 Born           2   5.6047853165301103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3930175254275199     
 Born           1   2.4543429765200131E-002
 Born           2   5.6047853168389066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.6079881698113709     
 Born           1   2.5578959445642695E-002
 Born           2   6.0195580643144997E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.18300751749842     
 Born           1   1.8390283432092973E-002
 Born           2   3.2799045410929800E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.506368669968168     
 Born           1   2.5578959445655036E-002
 Born           2   6.0195580633366029E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.6017598823850276     
 Born           1   2.4543429765204693E-002
 Born           2   5.6047853169453021E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3930175254283097     
 Born           1   2.4543429765193678E-002
 Born           2   5.6047853162140213E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.2097480447368238     
 Born           1   2.4543429765214494E-002
 Born           2   5.6047853161832604E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.6079881698115526     
 Born           1   2.5578959445655147E-002
 Born           2   6.0195580636301215E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7811841456403856     
 Born           1   2.4543429765189674E-002
 Born           2   5.6047853163390379E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.2097480447337228     
 Born           1   2.4543429765189917E-002
 Born           2   5.6047853168262492E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7812827044865438     
 Born           1   2.5578959445647878E-002
 Born           2   6.0195580635778142E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.6017598823850685     
 Born           1   2.4543429765197838E-002
 Born           2   5.6047853165292368E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.2097480447367888     
 Born           1   2.4543429765188678E-002
 Born           2   5.6047853165301103E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3930175254275199     
 Born           1   2.4543429765200131E-002
 Born           2   5.6047853168389066E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.6079881698113709     
 Born           1   2.5578959445642695E-002
 Born           2   6.0195580643144997E-005
 end RHOVAL
10.11.2023 12:15:46:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:46:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71303362
          p =  0.74886652
          d =  9.54813200
          ns   9.54813200
          -------------------
          TOT 11.00653786
   ==========================
      2   s =  0.70993033
          p =  0.70538123
          d =  9.54080999
          ns   9.54080999
          -------------------
          TOT 10.95240604
   ==========================
      3   s =  0.70992344
          p =  0.70537726
          d =  9.54080956
          ns   9.54080956
          -------------------
          TOT 10.95239510
   ==========================
      4   s =  0.70992344
          p =  0.70537726
          d =  9.54080956
          ns   9.54080956
          -------------------
          TOT 10.95239510
   ==========================
      5   s =  0.70992344
          p =  0.70537726
          d =  9.54080956
          ns   9.54080956
          -------------------
          TOT 10.95239510
   ==========================
      6   s =  0.70993033
          p =  0.70538123
          d =  9.54080999
          ns   9.54080999
          -------------------
          TOT 10.95240604
   ==========================
      7   s =  0.70992344
          p =  0.70537726
          d =  9.54080956
          ns   9.54080956
          -------------------
          TOT 10.95239510
   ==========================
      8   s =  0.70992344
          p =  0.70537726
          d =  9.54080956
          ns   9.54080956
          -------------------
          TOT 10.95239510
   ==========================
      9   s =  0.70993033
          p =  0.70538123
          d =  9.54080999
          ns   9.54080999
          -------------------
          TOT 10.95240604
   ==========================
     10   s =  0.70992344
          p =  0.70537726
          d =  9.54080956
          ns   9.54080956
          -------------------
          TOT 10.95239510
   ==========================
     11   s =  0.70992344
          p =  0.70537726
          d =  9.54080956
          ns   9.54080956
          -------------------
          TOT 10.95239510
   ==========================
     12   s =  0.70992344
          p =  0.70537726
          d =  9.54080956
          ns   9.54080956
          -------------------
          TOT 10.95239510
   ==========================
     13   s =  0.70993033
          p =  0.70538123
          d =  9.54080999
          ns   9.54080999
          -------------------
          TOT 10.95240604

############################################

10.11.2023 12:15:46:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:46:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:15:46:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:46:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006538
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =     0.006538

  Atom    2 charge in wigner seitz cell =   28.952406
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047594

  Atom    3 charge in wigner seitz cell =   28.952395
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047605

  Atom    4 charge in wigner seitz cell =   28.952395
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047605

  Atom    5 charge in wigner seitz cell =   28.952395
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047605

  Atom    6 charge in wigner seitz cell =   28.952406
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047594

  Atom    7 charge in wigner seitz cell =   28.952395
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047605

  Atom    8 charge in wigner seitz cell =   28.952395
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047605

  Atom    9 charge in wigner seitz cell =   28.952406
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047594

  Atom   10 charge in wigner seitz cell =   28.952395
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047605

  Atom   11 charge in wigner seitz cell =   28.952395
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047605

  Atom   12 charge in wigner seitz cell =   28.952395
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047605

  Atom   13 charge in wigner seitz cell =   28.952406
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.047594

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:15:46:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:46:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:46:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:46:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:15:46:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:46:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:46:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:46:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:15:47:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:47:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:47:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:47:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:47:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:47:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  4.2577D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.6072D-02
      rms-error for atom  2 :v+ + v- =  3.9609D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.6233D-02
      rms-error for atom  3 :v+ + v- =  3.9601D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.6234D-02
      rms-error for atom  4 :v+ + v- =  3.9601D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.6234D-02
      rms-error for atom  5 :v+ + v- =  3.9601D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.6234D-02
      rms-error for atom  6 :v+ + v- =  3.9609D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.6233D-02
      rms-error for atom  7 :v+ + v- =  3.9601D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.6234D-02
      rms-error for atom  8 :v+ + v- =  3.9601D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.6234D-02
      rms-error for atom  9 :v+ + v- =  3.9609D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.6233D-02
      rms-error for atom 10 :v+ + v- =  3.9601D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.6234D-02
      rms-error for atom 11 :v+ + v- =  3.9601D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.6234D-02
      rms-error for atom 12 :v+ + v- =  3.9601D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.6234D-02
      rms-error for atom 13 :v+ + v- =  3.9609D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.6233D-02
      ITERATION  15 average rms-error : v+ + v- =  1.6703D-02
10.11.2023 12:15:47:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:47:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   5.6658284258099758E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.7895298662771063E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   7.4052704752885867E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.6892462830656725E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.4463191698955779E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   7.7105356457729652E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.7628559451173741E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.7705740508439140E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   9.9804604870844462E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.3479085681610066E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.3074095941248160E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   3.5383574993780903E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   8.7818886386341622E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.5085891980466879E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   8.3615313952696475E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.1307478668708724E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   7.3723128947688321E-018
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.9441648529625741E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   6.3655518156173849E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.1590879408799751E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3494399057268909E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.6659331813501432E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.7045957141254000E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5451634340756267E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   5.1975826602429589E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2346808960689142E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   4.4873986800949257E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   5.4071856863767324E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2189761905742563E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.3189548300809507E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6279243235465785E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   2.2372941677193511E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6279243235448237E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   3.9513196202165679E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2189761905799814E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7394453151603411E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   9.4717552167271996E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5383718287217111E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   3.7892009746819916E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   3.7241714992934470E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.2440963635665200E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   6.3618642206646474E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   6.2341063094171147E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   9.4461251267653038E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.5898878198345485E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1175594349517363E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5444759512265767E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3992752678532017E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   5.8575669912543944E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.0755011476283691E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   4.9153564745974081E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7634275653945814E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.0259434595097723E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0569432537010425E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7897551082675393E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.0477919832956520E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   3.3460010505126266E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.1371747349019237E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   2.0674617231033392E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4389575900593785E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4962065415041471E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4392103080258599E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   8.3679510475398969E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.4405790785339640E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5444759508074730E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1175594349525012E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   3.0103593018538581E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3992752678557322E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7897551082681258E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   4.8643963487931411E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.0259434595099587E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7634275653940089E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   6.8727983039664309E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0569432537064098E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   8.2888418758462274E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.4267794585204105E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4392103080216684E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.5985391463356439E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4389575909486770E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   1.1347170111841214E-017
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4962065415048570E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.0068164289196184E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   4.2195507981962987E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.8217637550033944E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   4.9986266409924077E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1175594349521087E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5444759512263794E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3992752678541731E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   4.9989191369578603E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   3.5650962474226623E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   4.5150702323742078E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7634275653948275E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.0259434595100048E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0569432537009839E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7897551082680055E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.1099999752696251E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   8.9204031353292924E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.9193865898162198E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.7064603520196988E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4389575900590566E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4962065415043802E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4392103080258418E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   2.5150238910697292E-017
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5451634340757856E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   5.8492482384408433E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2346808960702521E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   9.0376033496616596E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.9330319703115491E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2189761905739532E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   1.0183106487915085E-017
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6279243235465291E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   5.3488591785278442E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6279243235457810E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   4.0868741626415160E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2189761905804590E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7837739471786110E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   8.0222042154255826E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5383718287217211E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   4.2446136016054819E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   4.1059024181076278E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.3481851442694284E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   9.4514891688091387E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.8393809294585480E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   5.4900429341769319E-017
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5444759508071168E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1175594349506933E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.3926127463875336E-016
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3992752678555522E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7897551082671804E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   7.5729287772113365E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.0259434595091770E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7634275653939623E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   7.8205828053111505E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0569432537064266E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   6.2979702946713793E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   3.5845099587304122E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4392103080216221E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   6.1162006205270244E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4389575909486147E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   1.2915265364315608E-017
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4962065415048199E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.4244748893787826E-017
 cutting pot. ispin           1 iatom           8 ilm           4 rms   5.5441845064155763E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.5803533084920398E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5444759508073456E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1175594349525907E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1623139957997721E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3992752678555099E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7897551082681486E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   6.5612641706409935E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.0259434595098644E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7634275653938577E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   4.4005797579459023E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0569432537059133E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   5.3739918200256561E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.2233756152008132E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4392103080216511E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.6921739385028013E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4389575909484493E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   4.2680907790122826E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4962065415048055E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.2109150735699479E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.8131108455981720E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5451634340758024E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.2893967876550160E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2346808960693023E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   6.4576157064136238E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.2073635109391759E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2189761905743755E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   5.0038860376949810E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6279243235468809E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.3226847196839042E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6279243235447798E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.0813061080064896E-016
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2189761905792973E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7442989123803309E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.3153540046198106E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5383718287217374E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   8.8743949773362408E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.0553401071968123E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.6477718692759559E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   6.8041140162655191E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   3.6625320375874023E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.1292104141009309E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.6736864288197273E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1175594349507106E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5444759512268733E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3992752678557290E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   6.6123058537144466E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   6.6221809238883134E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   5.4831042944990655E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7634275653952482E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.0259434595095657E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0569432537021733E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7897551082673956E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.9035087289885183E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.0668505311725958E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.2481183282038353E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   8.8589399325918145E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4389575900597037E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4962065415047938E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4392103080258813E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   3.0984515385468513E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.2205629263201901E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5444759508069878E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1175594349510950E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.7256710367331815E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3992752678552259E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7897551082671885E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   1.2348815664187700E-017
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.0259434595091125E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7634275653938696E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   3.4467353980462236E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0569432537057815E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   4.6182716240531713E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   3.1498186423349040E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4392103080215849E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   7.0667343853144283E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4389575909484853E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   6.0492618414010164E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4962065415047150E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.1753051077803153E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   7.7634694488932478E-018
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.6492029395668651E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1075895675397808E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1175594349505166E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5444759512269454E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3992752678567112E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   5.3257268324882150E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   4.3449561198652901E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   6.0944459122302013E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7634275653956011E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.0259434595097994E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0569432537021614E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7897551082677951E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.2098133640381315E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   1.5823105786458028E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.8001112856703380E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   5.8776877186458252E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4389575900595520E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4962065415050400E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4392103080258681E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   4.3858930817395973E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5451634340761211E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   2.2873631024285977E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2346808960700765E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   8.2365840751478505E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   4.4548577420019305E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2189761905744769E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.3461370243227856E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6279243235465421E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   5.0122932097396034E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6279243235457111E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.0537861547937259E-016
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2189761905800546E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7846159758711518E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.4183920717967448E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5383718287217507E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.0316860007285649E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.2397981162367374E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.9469547887201517E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   9.2102599872002300E-018
10.11.2023 12:15:47:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:47:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:47:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:47:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.79451251 p =  -428.85367738

       valence  contribution :  s =    -0.29160084 p =    -0.20803450
                                d =    -1.85560948
                                ns      0.00112188
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1899.00231282
                                   band energy per atom :   -2.3541229368

     coulomb  contribution :   0   1423.54605202  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00000189
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.54605391

     ex.-cor. contribution :   0   -130.09846347  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00175691
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09670656

     eff. pot. contribution     :  -2703.91347001
     total double counting contribution                 :  -1410.46412266

   Total contribution of atom  1 = -3309.46643548
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76006073 p =  -428.78393050

       valence  contribution :  s =    -0.27752043 p =    -0.19091600
                                d =    -1.79577297
                                ns      0.00125636
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.80694429
                                   band energy per atom :   -2.2629530543

     coulomb  contribution :   0   1422.82723129  1     -0.00010349
                               2      0.00000400  3     -0.00000113
                               4      0.00000287
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82713353

     ex.-cor. contribution :   0   -130.06137409  1     -0.00007160
                               2     -0.00000547  3     -0.00000074
                               4      0.00184194
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05960996

     eff. pot. contribution     :  -2703.37628087
     total double counting contribution                 :  -1410.60875731

   Total contribution of atom  2 = -3309.41570159
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76006898 p =  -428.78394752

       valence  contribution :  s =    -0.27751632 p =    -0.19091878
                                d =    -1.79578455
                                ns      0.00125626
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.80697988
                                   band energy per atom :   -2.2629633886

     coulomb  contribution :   0   1422.82703108  1     -0.00010347
                               2      0.00000399  3     -0.00000113
                               4      0.00000287
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82693334

     ex.-cor. contribution :   0   -130.06136642  1     -0.00007157
                               2     -0.00000547  3     -0.00000074
                               4      0.00184176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05960243

     eff. pot. contribution     :  -2703.37603850
     total double counting contribution                 :  -1410.60870759

   Total contribution of atom  3 = -3309.41568748
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76006898 p =  -428.78394752

       valence  contribution :  s =    -0.27751632 p =    -0.19091878
                                d =    -1.79578455
                                ns      0.00125626
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.80697988
                                   band energy per atom :   -2.2629633886

     coulomb  contribution :   0   1422.82703108  1     -0.00010347
                               2      0.00000399  3     -0.00000113
                               4      0.00000287
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82693334

     ex.-cor. contribution :   0   -130.06136642  1     -0.00007157
                               2     -0.00000547  3     -0.00000074
                               4      0.00184176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05960243

     eff. pot. contribution     :  -2703.37603850
     total double counting contribution                 :  -1410.60870759

   Total contribution of atom  4 = -3309.41568748
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76006898 p =  -428.78394752

       valence  contribution :  s =    -0.27751632 p =    -0.19091878
                                d =    -1.79578455
                                ns      0.00125626
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.80697988
                                   band energy per atom :   -2.2629633886

     coulomb  contribution :   0   1422.82703108  1     -0.00010347
                               2      0.00000399  3     -0.00000113
                               4      0.00000287
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82693334

     ex.-cor. contribution :   0   -130.06136642  1     -0.00007157
                               2     -0.00000547  3     -0.00000074
                               4      0.00184176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05960243

     eff. pot. contribution     :  -2703.37603850
     total double counting contribution                 :  -1410.60870759

   Total contribution of atom  5 = -3309.41568748
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76006073 p =  -428.78393050

       valence  contribution :  s =    -0.27752043 p =    -0.19091600
                                d =    -1.79577297
                                ns      0.00125636
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.80694429
                                   band energy per atom :   -2.2629530543

     coulomb  contribution :   0   1422.82723129  1     -0.00010349
                               2      0.00000400  3     -0.00000113
                               4      0.00000287
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82713353

     ex.-cor. contribution :   0   -130.06137409  1     -0.00007160
                               2     -0.00000547  3     -0.00000074
                               4      0.00184194
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05960996

     eff. pot. contribution     :  -2703.37628087
     total double counting contribution                 :  -1410.60875731

   Total contribution of atom  6 = -3309.41570159
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76006898 p =  -428.78394752

       valence  contribution :  s =    -0.27751632 p =    -0.19091878
                                d =    -1.79578455
                                ns      0.00125626
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.80697988
                                   band energy per atom :   -2.2629633886

     coulomb  contribution :   0   1422.82703108  1     -0.00010347
                               2      0.00000399  3     -0.00000113
                               4      0.00000287
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82693334

     ex.-cor. contribution :   0   -130.06136642  1     -0.00007157
                               2     -0.00000547  3     -0.00000074
                               4      0.00184176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05960243

     eff. pot. contribution     :  -2703.37603850
     total double counting contribution                 :  -1410.60870759

   Total contribution of atom  7 = -3309.41568748
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76006898 p =  -428.78394752

       valence  contribution :  s =    -0.27751632 p =    -0.19091878
                                d =    -1.79578455
                                ns      0.00125626
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.80697988
                                   band energy per atom :   -2.2629633886

     coulomb  contribution :   0   1422.82703108  1     -0.00010347
                               2      0.00000399  3     -0.00000113
                               4      0.00000287
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82693334

     ex.-cor. contribution :   0   -130.06136642  1     -0.00007157
                               2     -0.00000547  3     -0.00000074
                               4      0.00184176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05960243

     eff. pot. contribution     :  -2703.37603850
     total double counting contribution                 :  -1410.60870759

   Total contribution of atom  8 = -3309.41568748
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76006073 p =  -428.78393050

       valence  contribution :  s =    -0.27752043 p =    -0.19091600
                                d =    -1.79577297
                                ns      0.00125636
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.80694429
                                   band energy per atom :   -2.2629530543

     coulomb  contribution :   0   1422.82723129  1     -0.00010349
                               2      0.00000400  3     -0.00000113
                               4      0.00000287
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82713353

     ex.-cor. contribution :   0   -130.06137409  1     -0.00007160
                               2     -0.00000547  3     -0.00000074
                               4      0.00184194
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05960996

     eff. pot. contribution     :  -2703.37628087
     total double counting contribution                 :  -1410.60875731

   Total contribution of atom  9 = -3309.41570159
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76006898 p =  -428.78394752

       valence  contribution :  s =    -0.27751632 p =    -0.19091878
                                d =    -1.79578455
                                ns      0.00125626
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.80697988
                                   band energy per atom :   -2.2629633886

     coulomb  contribution :   0   1422.82703108  1     -0.00010347
                               2      0.00000399  3     -0.00000113
                               4      0.00000287
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82693334

     ex.-cor. contribution :   0   -130.06136642  1     -0.00007157
                               2     -0.00000547  3     -0.00000074
                               4      0.00184176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05960243

     eff. pot. contribution     :  -2703.37603850
     total double counting contribution                 :  -1410.60870759

   Total contribution of atom 10 = -3309.41568748
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76006898 p =  -428.78394752

       valence  contribution :  s =    -0.27751632 p =    -0.19091878
                                d =    -1.79578455
                                ns      0.00125626
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.80697988
                                   band energy per atom :   -2.2629633886

     coulomb  contribution :   0   1422.82703108  1     -0.00010347
                               2      0.00000399  3     -0.00000113
                               4      0.00000287
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82693334

     ex.-cor. contribution :   0   -130.06136642  1     -0.00007157
                               2     -0.00000547  3     -0.00000074
                               4      0.00184176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05960243

     eff. pot. contribution     :  -2703.37603850
     total double counting contribution                 :  -1410.60870759

   Total contribution of atom 11 = -3309.41568748
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76006898 p =  -428.78394752

       valence  contribution :  s =    -0.27751632 p =    -0.19091878
                                d =    -1.79578455
                                ns      0.00125626
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.80697988
                                   band energy per atom :   -2.2629633886

     coulomb  contribution :   0   1422.82703108  1     -0.00010347
                               2      0.00000399  3     -0.00000113
                               4      0.00000287
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82693334

     ex.-cor. contribution :   0   -130.06136642  1     -0.00007157
                               2     -0.00000547  3     -0.00000074
                               4      0.00184176
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05960243

     eff. pot. contribution     :  -2703.37603850
     total double counting contribution                 :  -1410.60870759

   Total contribution of atom 12 = -3309.41568748
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76006073 p =  -428.78393050

       valence  contribution :  s =    -0.27752043 p =    -0.19091600
                                d =    -1.79577297
                                ns      0.00125636
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.80694429
                                   band energy per atom :   -2.2629530543

     coulomb  contribution :   0   1422.82723129  1     -0.00010349
                               2      0.00000400  3     -0.00000113
                               4      0.00000287
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82713353

     ex.-cor. contribution :   0   -130.06137409  1     -0.00007160
                               2     -0.00000547  3     -0.00000074
                               4      0.00184194
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05960996

     eff. pot. contribution     :  -2703.37628087
     total double counting contribution                 :  -1410.60875731

   Total contribution of atom 13 = -3309.41570159
                                   sum of band energies :  -29.5096422625
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45474167
                                eV  :  -585354.91472415
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:15:47:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           16
10.11.2023 12:15:47:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.1754908083346     
 Born           1   1.7531015836801257E-002
 Born           2   2.2064987208838176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3828239346207969     
 Born           1   2.2260132051923676E-002
 Born           2   3.6513121302063223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7996005182781509     
 Born           1   2.1524430650128819E-002
 Born           2   3.4250164528908590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7994237799865500     
 Born           1   2.1524430650102153E-002
 Born           2   3.4250164546131900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5975442113005807     
 Born           1   2.1524430650099367E-002
 Born           2   3.4250164557512167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7995724776854414     
 Born           1   2.2260132051919564E-002
 Born           2   3.6513121314938070E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5989962660616666     
 Born           1   2.1524430650116971E-002
 Born           2   3.4250164529686376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5988195277701784     
 Born           1   2.1524430650084522E-002
 Born           2   3.4250164560805303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5989962576711925     
 Born           1   2.2260132051921625E-002
 Born           2   3.6513121313921339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7996005182781469     
 Born           1   2.1524430650127206E-002
 Born           2   3.4250164528741894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5975442113005265     
 Born           1   2.1524430650099135E-002
 Born           2   3.4250164540842030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7994237799869506     
 Born           1   2.1524430650124750E-002
 Born           2   3.4250164530111349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7995724776853161     
 Born           1   2.2260132051937748E-002
 Born           2   3.6513121320711162E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.0763665634634     
 Born           1   1.7531015836801257E-002
 Born           2   2.2064987208838176E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7907185198058455     
 Born           1   2.2260132051923676E-002
 Born           2   3.6513121302063223E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7996005182781509     
 Born           1   2.1524430650128819E-002
 Born           2   3.4250164528908590E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7994237799865500     
 Born           1   2.1524430650102153E-002
 Born           2   3.4250164546131900E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5975442113005807     
 Born           1   2.1524430650099367E-002
 Born           2   3.4250164557512167E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7995724776854414     
 Born           1   2.2260132051919564E-002
 Born           2   3.6513121314938070E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5989962660616666     
 Born           1   2.1524430650116971E-002
 Born           2   3.4250164529686376E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5988195277701784     
 Born           1   2.1524430650084522E-002
 Born           2   3.4250164560805303E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5989962576711925     
 Born           1   2.2260132051921625E-002
 Born           2   3.6513121313921339E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7996005182781469     
 Born           1   2.1524430650127206E-002
 Born           2   3.4250164528741894E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5975442113005265     
 Born           1   2.1524430650099135E-002
 Born           2   3.4250164540842030E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7994237799869506     
 Born           1   2.1524430650124750E-002
 Born           2   3.4250164530111349E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7995724776853161     
 Born           1   2.2260132051937748E-002
 Born           2   3.6513121320711162E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.299456508918681     
 Born           1   1.7372016300918138E-002
 Born           2   2.1828953722565269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3104805444676648     
 Born           1   2.2059100843384596E-002
 Born           2   3.6128602095293352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7929398967398100     
 Born           1   2.1330459775130196E-002
 Born           2   3.3889566472053612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7927634911676642     
 Born           1   2.1330459775146741E-002
 Born           2   3.3889566437391993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5842267415331870     
 Born           1   2.1330459775146790E-002
 Born           2   3.3889566435011899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7929119417605626     
 Born           1   2.2059100843374521E-002
 Born           2   3.6128602090402028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5856754412659155     
 Born           1   2.1330459775120405E-002
 Born           2   3.3889566472210889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5854990356902245     
 Born           1   2.1330459775137769E-002
 Born           2   3.3889566435777820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5856754329070277     
 Born           1   2.2059100843392892E-002
 Born           2   3.6128602093887480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7929398967398047     
 Born           1   2.1330459775146953E-002
 Born           2   3.3889566453223669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5842267415331319     
 Born           1   2.1330459775114784E-002
 Born           2   3.3889566477141698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7927634911680648     
 Born           1   2.1330459775131490E-002
 Born           2   3.3889566470081312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7929119417604378     
 Born           1   2.2059100843387948E-002
 Born           2   3.6128602093690203E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.0357307798952     
 Born           1   1.7372016300918138E-002
 Born           2   2.1828953722565269E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7146776899586182     
 Born           1   2.2059100843384596E-002
 Born           2   3.6128602095293352E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7929398967398100     
 Born           1   2.1330459775130196E-002
 Born           2   3.3889566472053612E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7927634911676642     
 Born           1   2.1330459775146741E-002
 Born           2   3.3889566437391993E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5842267415331870     
 Born           1   2.1330459775146790E-002
 Born           2   3.3889566435011899E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7929119417605626     
 Born           1   2.2059100843374521E-002
 Born           2   3.6128602090402028E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5856754412659155     
 Born           1   2.1330459775120405E-002
 Born           2   3.3889566472210889E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5854990356902245     
 Born           1   2.1330459775137769E-002
 Born           2   3.3889566435777820E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5856754329070277     
 Born           1   2.2059100843392892E-002
 Born           2   3.6128602093887480E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7929398967398047     
 Born           1   2.1330459775146953E-002
 Born           2   3.3889566453223669E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5842267415331319     
 Born           1   2.1330459775114784E-002
 Born           2   3.3889566477141698E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7927634911680648     
 Born           1   2.1330459775131490E-002
 Born           2   3.3889566470081312E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7929119417604378     
 Born           1   2.2059100843387948E-002
 Born           2   3.6128602093690203E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.945207915127455     
 Born           1   1.7041150902562467E-002
 Born           2   2.1349848531019837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1610579812831254     
 Born           1   2.1639304948713321E-002
 Born           2   3.5339476850527802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7796121309083319     
 Born           1   2.0925561164766345E-002
 Born           2   3.3150309109515957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7794363898206855     
 Born           1   2.0925561164737320E-002
 Born           2   3.3150309107053951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5575787505142422     
 Born           1   2.0925561164772961E-002
 Born           2   3.3150309092141719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7795843430778739     
 Born           1   2.1639304948713661E-002
 Born           2   3.5339476846643695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5590207411257380     
 Born           1   2.0925561164739582E-002
 Born           2   3.3150309101375300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5588450000264613     
 Born           1   2.0925561164749855E-002
 Born           2   3.3150309094512537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5590207328314714     
 Born           1   2.1639304948710161E-002
 Born           2   3.5339476849655778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7796121309083306     
 Born           1   2.0925561164746625E-002
 Born           2   3.3150309113782971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5575787505141943     
 Born           1   2.0925561164743492E-002
 Born           2   3.3150309090752240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7794363898210852     
 Born           1   2.0925561164765485E-002
 Born           2   3.3150309107031149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7795843430777518     
 Born           1   2.1639304948727046E-002
 Born           2   3.5339476858495834E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.4397746294203     
 Born           1   1.7041150902562467E-002
 Born           2   2.1349848531019837E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5577413263285322     
 Born           1   2.1639304948713321E-002
 Born           2   3.5339476850527802E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7796121309083319     
 Born           1   2.0925561164766345E-002
 Born           2   3.3150309109515957E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7794363898206855     
 Born           1   2.0925561164737320E-002
 Born           2   3.3150309107053951E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5575787505142422     
 Born           1   2.0925561164772961E-002
 Born           2   3.3150309092141719E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7795843430778739     
 Born           1   2.1639304948713661E-002
 Born           2   3.5339476846643695E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5590207411257380     
 Born           1   2.0925561164739582E-002
 Born           2   3.3150309101375300E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5588450000264613     
 Born           1   2.0925561164749855E-002
 Born           2   3.3150309094512537E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5590207328314714     
 Born           1   2.1639304948710161E-002
 Born           2   3.5339476849655778E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7796121309083306     
 Born           1   2.0925561164746625E-002
 Born           2   3.3150309113782971E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5575787505141943     
 Born           1   2.0925561164743492E-002
 Born           2   3.3150309090752240E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7794363898210852     
 Born           1   2.0925561164765485E-002
 Born           2   3.3150309107031149E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7795843430777518     
 Born           1   2.1639304948727046E-002
 Born           2   3.5339476858495834E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.740812737607868     
 Born           1   1.6922372791863597E-002
 Born           2   2.1182480466236978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1100776552150400     
 Born           1   2.1488773484886630E-002
 Born           2   3.5064394625478876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7729876569102219     
 Born           1   2.0780312731805195E-002
 Born           2   3.2892511424440757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7728121786939499     
 Born           1   2.0780312731805150E-002
 Born           2   3.2892511406726980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5443334630227774     
 Born           1   2.0780312731817806E-002
 Born           2   3.2892511413689916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7729600191516175     
 Born           1   2.1488773484892306E-002
 Born           2   3.5064394629932785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5457722060141696     
 Born           1   2.0780312731774827E-002
 Born           2   3.2892511424766390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5455967277831144     
 Born           1   2.0780312731800494E-002
 Born           2   3.2892511412680687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5457721977604510     
 Born           1   2.1488773484894919E-002
 Born           2   3.5064394618064301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7729876569102192     
 Born           1   2.0780312731789406E-002
 Born           2   3.2892511427529676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5443334630227277     
 Born           1   2.0780312731772586E-002
 Born           2   3.2892511429829092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7728121786943452     
 Born           1   2.0780312731805518E-002
 Born           2   3.2892511434302179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7729600191514967     
 Born           1   2.1488773484906125E-002
 Born           2   3.5064394632260865E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.6121503331226     
 Born           1   1.6922372791863597E-002
 Born           2   2.1182480466236978E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5039339625874275     
 Born           1   2.1488773484886630E-002
 Born           2   3.5064394625478876E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7729876569102219     
 Born           1   2.0780312731805195E-002
 Born           2   3.2892511424440757E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7728121786939499     
 Born           1   2.0780312731805150E-002
 Born           2   3.2892511406726980E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5443334630227774     
 Born           1   2.0780312731817806E-002
 Born           2   3.2892511413689916E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7729600191516175     
 Born           1   2.1488773484892306E-002
 Born           2   3.5064394629932785E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5457722060141696     
 Born           1   2.0780312731774827E-002
 Born           2   3.2892511424766390E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5455967277831144     
 Born           1   2.0780312731800494E-002
 Born           2   3.2892511412680687E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5457721977604510     
 Born           1   2.1488773484894919E-002
 Born           2   3.5064394618064301E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7729876569102192     
 Born           1   2.0780312731789406E-002
 Born           2   3.2892511427529676E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5443334630227277     
 Born           1   2.0780312731772586E-002
 Born           2   3.2892511429829092E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7728121786943452     
 Born           1   2.0780312731805518E-002
 Born           2   3.2892511434302179E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7729600191514967     
 Born           1   2.1488773484906125E-002
 Born           2   3.5064394632260865E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7729876569100478     
 Born           1   1.6941830952517924E-002
 Born           2   2.1227327833560387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1244388407022576     
 Born           1   2.1515233290347088E-002
 Born           2   3.5144865496649868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7647556289935453     
 Born           1   2.0805508054919274E-002
 Born           2   3.2967168346119073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7645802779858895     
 Born           1   2.0805508054943668E-002
 Born           2   3.2967168291662952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5278737007818100     
 Born           1   2.0805508054963413E-002
 Born           2   3.2967168292453742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7647283756858059     
 Born           1   2.1515233290338880E-002
 Born           2   3.5144865500502079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5293086617687539     
 Born           1   2.0805508054935931E-002
 Born           2   3.2967168317078006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5291333107463601     
 Born           1   2.0805508054950645E-002
 Born           2   3.2967168293418675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5293086535869209     
 Born           1   2.1515233290351401E-002
 Born           2   3.5144865490020907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7647556289935404     
 Born           1   2.0805508054949271E-002
 Born           2   3.2967168316729652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5278737007817575     
 Born           1   2.0805508054939546E-002
 Born           2   3.2967168331165018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7645802779862838     
 Born           1   2.0805508054936181E-002
 Born           2   3.2967168330808925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7647283756856837     
 Born           1   2.1515233290341409E-002
 Born           2   3.5144865492743000E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.8396131522688     
 Born           1   1.6941830952517924E-002
 Born           2   2.1227327833560387E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5176986805288220     
 Born           1   2.1515233290347088E-002
 Born           2   3.5144865496649868E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7647556289935453     
 Born           1   2.0805508054919274E-002
 Born           2   3.2967168346119073E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7645802779858895     
 Born           1   2.0805508054943668E-002
 Born           2   3.2967168291662952E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5278737007818100     
 Born           1   2.0805508054963413E-002
 Born           2   3.2967168292453742E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7647283756858059     
 Born           1   2.1515233290338880E-002
 Born           2   3.5144865500502079E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5293086617687539     
 Born           1   2.0805508054935931E-002
 Born           2   3.2967168317078006E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5291333107463601     
 Born           1   2.0805508054950645E-002
 Born           2   3.2967168293418675E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5293086535869209     
 Born           1   2.1515233290351401E-002
 Born           2   3.5144865490020907E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7647556289935404     
 Born           1   2.0805508054949271E-002
 Born           2   3.2967168316729652E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5278737007817575     
 Born           1   2.0805508054939546E-002
 Born           2   3.2967168331165018E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7645802779862838     
 Born           1   2.0805508054936181E-002
 Born           2   3.2967168330808925E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7647283756856837     
 Born           1   2.1515233290341409E-002
 Born           2   3.5144865492743000E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.8524995993652547     
 Born           1   1.6977819154322692E-002
 Born           2   2.1309409578239267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1506928422253617     
 Born           1   2.1564088024393135E-002
 Born           2   3.5291989182353973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7501201564535829     
 Born           1   2.0852043577112768E-002
 Born           2   3.3103679066191968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7499450337930260     
 Born           1   2.0852043577107557E-002
 Born           2   3.3103679060320708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4986103925552099     
 Born           1   2.0852043577117611E-002
 Born           2   3.3103679066655349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7500935851110890     
 Born           1   2.1564088024388382E-002
 Born           2   3.5291989176731497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5000386268743044     
 Born           1   2.0852043577117764E-002
 Born           2   3.3103679068000180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4998635041990775     
 Born           1   2.0852043577112334E-002
 Born           2   3.3103679062084305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5000386188199446     
 Born           1   2.1564088024388930E-002
 Born           2   3.5291989182929352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7501201564535815     
 Born           1   2.0852043577120224E-002
 Born           2   3.3103679041150042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4986103925551602     
 Born           1   2.0852043577120127E-002
 Born           2   3.3103679060559653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7499450337934128     
 Born           1   2.0852043577126531E-002
 Born           2   3.3103679059078971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7500935851109705     
 Born           1   2.1564088024389395E-002
 Born           2   3.5291989178924309E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.9255413155843     
 Born           1   1.6977819154322692E-002
 Born           2   2.1309409578239267E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5428813716614362     
 Born           1   2.1564088024393135E-002
 Born           2   3.5291989182353973E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7501201564535829     
 Born           1   2.0852043577112768E-002
 Born           2   3.3103679066191968E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7499450337930260     
 Born           1   2.0852043577107557E-002
 Born           2   3.3103679060320708E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4986103925552099     
 Born           1   2.0852043577117611E-002
 Born           2   3.3103679066655349E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7500935851110890     
 Born           1   2.1564088024388382E-002
 Born           2   3.5291989176731497E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5000386268743044     
 Born           1   2.0852043577117764E-002
 Born           2   3.3103679068000180E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4998635041990775     
 Born           1   2.0852043577112334E-002
 Born           2   3.3103679062084305E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5000386188199446     
 Born           1   2.1564088024388930E-002
 Born           2   3.5291989182929352E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7501201564535815     
 Born           1   2.0852043577120224E-002
 Born           2   3.3103679041150042E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4986103925551602     
 Born           1   2.0852043577120127E-002
 Born           2   3.3103679060559653E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7499450337934128     
 Born           1   2.0852043577126531E-002
 Born           2   3.3103679059078971E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7500935851109705     
 Born           1   2.1564088024389395E-002
 Born           2   3.5291989178924309E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.6687232881468184     
 Born           1   1.7032035045391743E-002
 Born           2   2.1431161732483985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1895683159746469     
 Born           1   2.1637503879696370E-002
 Born           2   3.5509866081329797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7293713267139950     
 Born           1   2.0922008454731827E-002
 Born           2   3.3305876008017333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7291965325365211     
 Born           1   2.0922008454706983E-002
 Born           2   3.3305875992692040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4571235673114247     
 Born           1   2.0922008454697827E-002
 Born           2   3.3305876018925627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7293457188582404     
 Born           1   2.1637503879688384E-002
 Born           2   3.5509866087681711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4585422591858173     
 Born           1   2.0922008454703489E-002
 Born           2   3.3305876016153159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4583674649937697     
 Born           1   2.0922008454691221E-002
 Born           2   3.3305876013226565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4585422513114503     
 Born           1   2.1637503879689594E-002
 Born           2   3.5509866086603675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7293713267139972     
 Born           1   2.0922008454717943E-002
 Born           2   3.3305876008901900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4571235673113732     
 Born           1   2.0922008454724018E-002
 Born           2   3.3305876005322718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7291965325369079     
 Born           1   2.0922008454727841E-002
 Born           2   3.3305876020062887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7293457188581183     
 Born           1   2.1637503879690333E-002
 Born           2   3.5509866084116352E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.9933424180888     
 Born           1   1.7032035045391743E-002
 Born           2   2.1431161732483985E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5802122398073069     
 Born           1   2.1637503879696370E-002
 Born           2   3.5509866081329797E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7293713267139950     
 Born           1   2.0922008454731827E-002
 Born           2   3.3305876008017333E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7291965325365211     
 Born           1   2.0922008454706983E-002
 Born           2   3.3305875992692040E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4571235673114247     
 Born           1   2.0922008454697827E-002
 Born           2   3.3305876018925627E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7293457188582404     
 Born           1   2.1637503879688384E-002
 Born           2   3.5509866087681711E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4585422591858173     
 Born           1   2.0922008454703489E-002
 Born           2   3.3305876016153159E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4583674649937697     
 Born           1   2.0922008454691221E-002
 Born           2   3.3305876013226565E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4585422513114503     
 Born           1   2.1637503879689594E-002
 Born           2   3.5509866086603675E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7293713267139972     
 Born           1   2.0922008454717943E-002
 Born           2   3.3305876008901900E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4571235673113732     
 Born           1   2.0922008454724018E-002
 Born           2   3.3305876005322718E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7291965325369079     
 Born           1   2.0922008454727841E-002
 Born           2   3.3305876020062887E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7293457188581183     
 Born           1   2.1637503879690333E-002
 Born           2   3.5509866084116352E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.3841159956509266     
 Born           1   1.7106937911799840E-002
 Born           2   2.1596138783255339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2421267525576587     
 Born           1   2.1738619871464467E-002
 Born           2   3.5804465755512166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7029196257308223     
 Born           1   2.1018429777388003E-002
 Born           2   3.3579338204905086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7027452583036764     
 Born           1   2.1018429777354054E-002
 Born           2   3.3579338243906955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4042339898384730     
 Born           1   2.1018429777371551E-002
 Born           2   3.3579338245908989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7028952405717357     
 Born           1   2.1738619871465855E-002
 Born           2   3.5804465744471728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4056405064393296     
 Born           1   2.1018429777353138E-002
 Born           2   3.3579338232841188E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4054661389977499     
 Born           1   2.1018429777352812E-002
 Born           2   3.3579338238414577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4056404987932201     
 Born           1   2.1738619871463097E-002
 Born           2   3.5804465744364094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7029196257308197     
 Born           1   2.1018429777347594E-002
 Born           2   3.3579338253036656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4042339898384206     
 Born           1   2.1018429777351931E-002
 Born           2   3.3579338225158172E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7027452583040574     
 Born           1   2.1018429777382604E-002
 Born           2   3.3579338210623249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7028952405716198     
 Born           1   2.1738619871471583E-002
 Born           2   3.5804465736772829E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.2179697791512     
 Born           1   1.7106937911799840E-002
 Born           2   2.1596138783255339E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6307523418144676     
 Born           1   2.1738619871464467E-002
 Born           2   3.5804465755512166E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7029196257308223     
 Born           1   2.1018429777388003E-002
 Born           2   3.3579338204905086E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7027452583036764     
 Born           1   2.1018429777354054E-002
 Born           2   3.3579338243906955E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4042339898384730     
 Born           1   2.1018429777371551E-002
 Born           2   3.3579338245908989E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7028952405717357     
 Born           1   2.1738619871465855E-002
 Born           2   3.5804465744471728E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4056405064393296     
 Born           1   2.1018429777353138E-002
 Born           2   3.3579338232841188E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4054661389977499     
 Born           1   2.1018429777352812E-002
 Born           2   3.3579338238414577E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4056404987932201     
 Born           1   2.1738619871463097E-002
 Born           2   3.5804465744364094E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7029196257308197     
 Born           1   2.1018429777347594E-002
 Born           2   3.3579338253036656E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4042339898384206     
 Born           1   2.1018429777351931E-002
 Born           2   3.3579338225158172E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7027452583040574     
 Born           1   2.1018429777382604E-002
 Born           2   3.3579338210623249E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7028952405716198     
 Born           1   2.1738619871471583E-002
 Born           2   3.5804465736772829E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.872829153490736     
 Born           1   1.7205771906096411E-002
 Born           2   2.1809088565352152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3097802175837483     
 Born           1   2.1871580155285664E-002
 Born           2   3.6183746207523075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6712790447449666     
 Born           1   2.1145303122460761E-002
 Born           2   3.3931501600844686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6711051993622719     
 Born           1   2.1145303122442373E-002
 Born           2   3.3931501603070675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3409693822756834     
 Born           1   2.1145303122449940E-002
 Born           2   3.3931501621966029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6712561139931226     
 Born           1   2.1871580155294425E-002
 Born           2   3.6183746212391942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3423613206494007     
 Born           1   2.1145303122427139E-002
 Born           2   3.3931501611950609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3421874752524197     
 Born           1   2.1145303122436471E-002
 Born           2   3.3931501620441823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3423613132745436     
 Born           1   2.1871580155284107E-002
 Born           2   3.6183746210916425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6712790447449635     
 Born           1   2.1145303122445027E-002
 Born           2   3.3931501615471651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3409693822756337     
 Born           1   2.1145303122443237E-002
 Born           2   3.3931501601505629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6711051993626422     
 Born           1   2.1145303122446370E-002
 Born           2   3.3931501606060383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6712561139930080     
 Born           1   2.1871580155295726E-002
 Born           2   3.6183746214079103E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.8199964687960     
 Born           1   1.7205771906096411E-002
 Born           2   2.1809088565352152E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6959074071357367     
 Born           1   2.1871580155285664E-002
 Born           2   3.6183746207523075E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6712790447449666     
 Born           1   2.1145303122460761E-002
 Born           2   3.3931501600844686E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6711051993622719     
 Born           1   2.1145303122442373E-002
 Born           2   3.3931501603070675E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3409693822756834     
 Born           1   2.1145303122449940E-002
 Born           2   3.3931501621966029E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6712561139931226     
 Born           1   2.1871580155294425E-002
 Born           2   3.6183746212391942E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3423613206494007     
 Born           1   2.1145303122427139E-002
 Born           2   3.3931501611950609E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3421874752524197     
 Born           1   2.1145303122436471E-002
 Born           2   3.3931501620441823E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3423613132745436     
 Born           1   2.1871580155284107E-002
 Born           2   3.6183746210916425E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6712790447449635     
 Born           1   2.1145303122445027E-002
 Born           2   3.3931501615471651E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3409693822756337     
 Born           1   2.1145303122443237E-002
 Born           2   3.3931501601505629E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6711051993626422     
 Born           1   2.1145303122446370E-002
 Born           2   3.3931501606060383E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6712561139930080     
 Born           1   2.1871580155295726E-002
 Born           2   3.6183746214079103E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.080926100703614     
 Born           1   1.7332585414745017E-002
 Born           2   2.2075941637776058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3942991012480892     
 Born           1   2.2041561941447820E-002
 Born           2   3.6657772625202794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6350475304395684     
 Born           1   2.1307618784723877E-002
 Born           2   3.4371768444035807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6348742981320190     
 Born           1   2.1307618784725483E-002
 Born           2   3.4371768445313417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2685253338394125     
 Born           1   2.1307618784749488E-002
 Born           2   3.4371768433562407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6350262543411622     
 Born           1   2.2041561941455130E-002
 Born           2   3.6657772624313789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2699005594605195     
 Born           1   2.1307618784725445E-002
 Born           2   3.4371768439277644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2697273271388605     
 Born           1   2.1307618784729754E-002
 Born           2   3.4371768438662569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2699005523938967     
 Born           1   2.2041561941457413E-002
 Born           2   3.6657772621246988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6350475304395644     
 Born           1   2.1307618784731468E-002
 Born           2   3.4371768453853590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2685253338393618     
 Born           1   2.1307618784719349E-002
 Born           2   3.4371768439019685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6348742981323783     
 Born           1   2.1307618784726493E-002
 Born           2   3.4371768454348535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6350262543410481     
 Born           1   2.2041561941452632E-002
 Born           2   3.6657772636184359E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.0591196210983     
 Born           1   1.7332585414745017E-002
 Born           2   2.2075941637776058E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7774298475153909     
 Born           1   2.2041561941447820E-002
 Born           2   3.6657772625202794E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6350475304395684     
 Born           1   2.1307618784723877E-002
 Born           2   3.4371768444035807E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6348742981320190     
 Born           1   2.1307618784725483E-002
 Born           2   3.4371768445313417E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2685253338394125     
 Born           1   2.1307618784749488E-002
 Born           2   3.4371768433562407E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6350262543411622     
 Born           1   2.2041561941455130E-002
 Born           2   3.6657772624313789E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2699005594605195     
 Born           1   2.1307618784725445E-002
 Born           2   3.4371768439277644E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2697273271388605     
 Born           1   2.1307618784729754E-002
 Born           2   3.4371768438662569E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2699005523938967     
 Born           1   2.2041561941457413E-002
 Born           2   3.6657772621246988E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6350475304395644     
 Born           1   2.1307618784731468E-002
 Born           2   3.4371768453853590E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2685253338393618     
 Born           1   2.1307618784719349E-002
 Born           2   3.4371768439019685E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6348742981323783     
 Born           1   2.1307618784726493E-002
 Born           2   3.4371768454348535E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6350262543410481     
 Born           1   2.2041561941452632E-002
 Born           2   3.6657772636184359E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.982441433301206     
 Born           1   1.7492245778603976E-002
 Born           2   2.2403964441815224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4977992038553918     
 Born           1   2.2254798832100787E-002
 Born           2   3.7238843606008012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5948815565291605     
 Born           1   2.1511383421155592E-002
 Born           2   3.4911624035738128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5947090228337926     
 Born           1   2.1511383421154901E-002
 Born           2   3.4911624029832289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1882144566814148     
 Born           1   2.1511383421163932E-002
 Born           2   3.4911624036593326E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5948621012406319     
 Born           1   2.2254798832106078E-002
 Born           2   3.7238843602994682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1895711307248220     
 Born           1   2.1511383421143015E-002
 Born           2   3.4911624035723755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1893985970155159     
 Born           1   2.1511383421153576E-002
 Born           2   3.4911624035457706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1895711239969158     
 Born           1   2.2254798832108708E-002
 Born           2   3.7238843604554991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5948815565291588     
 Born           1   2.1511383421172165E-002
 Born           2   3.4911624032606112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1882144566813668     
 Born           1   2.1511383421143133E-002
 Born           2   3.4911624038192606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5947090228341430     
 Born           1   2.1511383421154665E-002
 Born           2   3.4911624045256515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5948621012405160     
 Born           1   2.2254798832112108E-002
 Born           2   3.7238843597710633E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.2263975548813     
 Born           1   1.7492245778603976E-002
 Born           2   2.2403964441815224E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8773972513507351     
 Born           1   2.2254798832100787E-002
 Born           2   3.7238843606008012E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5948815565291605     
 Born           1   2.1511383421155592E-002
 Born           2   3.4911624035738128E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5947090228337926     
 Born           1   2.1511383421154901E-002
 Born           2   3.4911624029832289E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1882144566814148     
 Born           1   2.1511383421163932E-002
 Born           2   3.4911624036593326E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5948621012406319     
 Born           1   2.2254798832106078E-002
 Born           2   3.7238843602994682E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1895711307248220     
 Born           1   2.1511383421143015E-002
 Born           2   3.4911624035723755E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1893985970155159     
 Born           1   2.1511383421153576E-002
 Born           2   3.4911624035457706E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1895711239969158     
 Born           1   2.2254798832108708E-002
 Born           2   3.7238843604554991E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5948815565291588     
 Born           1   2.1511383421172165E-002
 Born           2   3.4911624032606112E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1882144566813668     
 Born           1   2.1511383421143133E-002
 Born           2   3.4911624038192606E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5947090228341430     
 Born           1   2.1511383421154665E-002
 Born           2   3.4911624045256515E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5948621012405160     
 Born           1   2.2254798832112108E-002
 Born           2   3.7238843597710633E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.575393151165411     
 Born           1   1.7690438464748132E-002
 Born           2   2.2801786034853015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6226803818373545     
 Born           1   2.2518586433687624E-002
 Born           2   3.7941602332386016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5514625327626228     
 Born           1   2.1763624415016676E-002
 Born           2   3.5564738430471745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5512907770365310     
 Born           1   2.1763624414991155E-002
 Born           2   3.5564738438418215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1034123355333003     
 Born           1   2.1763624415020756E-002
 Born           2   3.5564738424113658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5541447495722238     
 Born           1   2.2518586433690833E-002
 Born           2   3.7941602332723745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1027358124322850     
 Born           1   2.1763624415006202E-002
 Born           2   3.5564738430595100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1034123355298009     
 Born           1   2.1763624415000397E-002
 Born           2   3.5564738429548811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1027358060668737     
 Born           1   2.2518586433694077E-002
 Born           2   3.7941602329456604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5514625327626215     
 Born           1   2.1763624414994617E-002
 Born           2   3.5564738444661363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1034123355332675     
 Born           1   2.1763624414996102E-002
 Born           2   3.5564738434545350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5512907770368676     
 Born           1   2.1763624415015462E-002
 Born           2   3.5564738433343132E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5541447495719849     
 Born           1   2.2518586433680914E-002
 Born           2   3.7941602331018966E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.6350377154188     
 Born           1   1.7690438464748132E-002
 Born           2   2.2801786034853015E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9981382418955338     
 Born           1   2.2518586433687624E-002
 Born           2   3.7941602332386016E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5514625327626228     
 Born           1   2.1763624415016676E-002
 Born           2   3.5564738430471745E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5512907770365310     
 Born           1   2.1763624414991155E-002
 Born           2   3.5564738438418215E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1034123355333003     
 Born           1   2.1763624415020756E-002
 Born           2   3.5564738424113658E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5541447495722238     
 Born           1   2.2518586433690833E-002
 Born           2   3.7941602332723745E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1027358124322850     
 Born           1   2.1763624415006202E-002
 Born           2   3.5564738430595100E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1034123355298009     
 Born           1   2.1763624415000397E-002
 Born           2   3.5564738429548811E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1027358060668737     
 Born           1   2.2518586433694077E-002
 Born           2   3.7941602329456604E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5514625327626215     
 Born           1   2.1763624414994617E-002
 Born           2   3.5564738444661363E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1034123355332675     
 Born           1   2.1763624414996102E-002
 Born           2   3.5564738434545350E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5512907770368676     
 Born           1   2.1763624415015462E-002
 Born           2   3.5564738433343132E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5541447495719849     
 Born           1   2.2518586433680914E-002
 Born           2   3.7941602331018966E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.885246733793664     
 Born           1   1.7933629793558066E-002
 Born           2   2.3279412419867881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7714636353970539     
 Born           1   2.2841244876158358E-002
 Born           2   3.8783084962186569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5604188039012747     
 Born           1   2.2072352489034452E-002
 Born           2   3.6347009203843575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5052803066358731     
 Born           1   2.2072352489034022E-002
 Born           2   3.6347009169446042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1257960733797976     
 Born           1   2.2072352489034157E-002
 Born           2   3.6347009170397476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5653772894938474     
 Born           1   2.2841244876153004E-002
 Born           2   3.8783084950722012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0107160666221393     
 Born           1   2.2072352489006280E-002
 Born           2   3.6347009203005677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1257960733762618     
 Born           1   2.2072352489024692E-002
 Born           2   3.6347009182671228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0107160606363701     
 Born           1   2.2841244876158729E-002
 Born           2   3.8783084967395036E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5604188039014715     
 Born           1   2.2072352489030569E-002
 Born           2   3.6347009208345948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1257960733797656     
 Born           1   2.2072352489006193E-002
 Born           2   3.6347009215298578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5052803066361986     
 Born           1   2.2072352489029605E-002
 Born           2   3.6347009201899547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5653772894936067     
 Born           1   2.2841244876141250E-002
 Born           2   3.8783084957562610E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.6093097673335     
 Born           1   1.7933629793558066E-002
 Born           2   2.3279412419867881E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1420506747077939     
 Born           1   2.2841244876158358E-002
 Born           2   3.8783084962186569E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5604188039012747     
 Born           1   2.2072352489034452E-002
 Born           2   3.6347009203843575E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5052803066358731     
 Born           1   2.2072352489034022E-002
 Born           2   3.6347009169446042E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1257960733797976     
 Born           1   2.2072352489034157E-002
 Born           2   3.6347009170397476E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5653772894938474     
 Born           1   2.2841244876153004E-002
 Born           2   3.8783084950722012E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0107160666221393     
 Born           1   2.2072352489006280E-002
 Born           2   3.6347009203005677E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1257960733762618     
 Born           1   2.2072352489024692E-002
 Born           2   3.6347009182671228E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0107160606363701     
 Born           1   2.2841244876158729E-002
 Born           2   3.8783084967395036E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5604188039014715     
 Born           1   2.2072352489030569E-002
 Born           2   3.6347009208345948E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1257960733797656     
 Born           1   2.2072352489006193E-002
 Born           2   3.6347009215298578E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5052803066361986     
 Born           1   2.2072352489029605E-002
 Born           2   3.6347009201899547E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5653772894936067     
 Born           1   2.2841244876141250E-002
 Born           2   3.8783084957562610E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.971516511599802     
 Born           1   1.8228955858964190E-002
 Born           2   2.3848144610248742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9464296897941544     
 Born           1   2.3231992804357969E-002
 Born           2   3.9782619464080027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5758220806769150     
 Born           1   2.2446438765673753E-002
 Born           2   3.7276463999515852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4572538606311345     
 Born           1   2.2446438765659039E-002
 Born           2   3.7276464027666925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1567002261909645     
 Born           1   2.2446438765677451E-002
 Born           2   3.7276464014864977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5808781682760285     
 Born           1   2.3231992804344508E-002
 Born           2   3.9782619480568411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9146643593920603     
 Born           1   2.2446438765662265E-002
 Born           2   3.7276464006240264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1567002261873958     
 Born           1   2.2446438765651403E-002
 Born           2   3.7276464016842372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9146643537968302     
 Born           1   2.3231992804353795E-002
 Born           2   3.9782619475101518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5758220806771135     
 Born           1   2.2446438765662862E-002
 Born           2   3.7276464041144649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1567002261909387     
 Born           1   2.2446438765647683E-002
 Born           2   3.7276464004785082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4572538606314476     
 Born           1   2.2446438765674120E-002
 Born           2   3.7276464001674655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5808781682757909     
 Born           1   2.3231992804353323E-002
 Born           2   3.9782619480240115E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.47067962721906     
 Born           1   1.8228955858964190E-002
 Born           2   2.3848144610248742E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.3112128290363056     
 Born           1   2.3231992804357969E-002
 Born           2   3.9782619464080027E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5758220806769150     
 Born           1   2.2446438765673753E-002
 Born           2   3.7276463999515852E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4572538606311345     
 Born           1   2.2446438765659039E-002
 Born           2   3.7276464027666925E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1567002261909645     
 Born           1   2.2446438765677451E-002
 Born           2   3.7276464014864977E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5808781682760285     
 Born           1   2.3231992804344508E-002
 Born           2   3.9782619480568411E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9146643593920603     
 Born           1   2.2446438765662265E-002
 Born           2   3.7276464006240264E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1567002261873958     
 Born           1   2.2446438765651403E-002
 Born           2   3.7276464016842372E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9146643537968302     
 Born           1   2.3231992804353795E-002
 Born           2   3.9782619475101518E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5758220806771135     
 Born           1   2.2446438765662862E-002
 Born           2   3.7276464041144649E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1567002261909387     
 Born           1   2.2446438765647683E-002
 Born           2   3.7276464004785082E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4572538606314476     
 Born           1   2.2446438765674120E-002
 Born           2   3.7276464001674655E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5808781682757909     
 Born           1   2.3231992804353323E-002
 Born           2   3.9782619480240115E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.935366305228698     
 Born           1   1.8583973293590340E-002
 Born           2   2.4520306139113421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1488927420342723     
 Born           1   2.3700654527454245E-002
 Born           2   4.0961421724552960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5962736738646996     
 Born           1   2.2895330809598193E-002
 Born           2   3.8372879686352304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4076122399168343     
 Born           1   2.2895330809563363E-002
 Born           2   3.8372879681751885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1977195058718264     
 Born           1   2.2895330809576769E-002
 Born           2   3.8372879696694705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6014458582128932     
 Born           1   2.3700654527468751E-002
 Born           2   4.0961421713807636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8153822545961118     
 Born           1   2.2895330809595327E-002
 Born           2   3.8372879687411847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1977195058682053     
 Born           1   2.2895330809569774E-002
 Born           2   3.8372879700755340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8153822493967366     
 Born           1   2.3700654527461677E-002
 Born           2   4.0961421724706605E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5962736738648964     
 Born           1   2.2895330809588839E-002
 Born           2   3.8372879674827025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1977195058717971     
 Born           1   2.2895330809572130E-002
 Born           2   3.8372879699315696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4076122399171367     
 Born           1   2.2895330809605308E-002
 Born           2   3.8372879683915742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6014458582126481     
 Born           1   2.3700654527474323E-002
 Born           2   4.0961421704355371E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.51953655077955     
 Born           1   1.8583973293590340E-002
 Born           2   2.4520306139113421E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.5066191681017607     
 Born           1   2.3700654527454245E-002
 Born           2   4.0961421724552960E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5962736738646996     
 Born           1   2.2895330809598193E-002
 Born           2   3.8372879686352304E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4076122399168343     
 Born           1   2.2895330809563363E-002
 Born           2   3.8372879681751885E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1977195058718264     
 Born           1   2.2895330809576769E-002
 Born           2   3.8372879696694705E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6014458582128932     
 Born           1   2.3700654527468751E-002
 Born           2   4.0961421713807636E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8153822545961118     
 Born           1   2.2895330809595327E-002
 Born           2   3.8372879687411847E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1977195058682053     
 Born           1   2.2895330809569774E-002
 Born           2   3.8372879700755340E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8153822493967366     
 Born           1   2.3700654527461677E-002
 Born           2   4.0961421724706605E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5962736738648964     
 Born           1   2.2895330809588839E-002
 Born           2   3.8372879674827025E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1977195058717971     
 Born           1   2.2895330809572130E-002
 Born           2   3.8372879699315696E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4076122399171367     
 Born           1   2.2895330809605308E-002
 Born           2   3.8372879683915742E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6014458582126481     
 Born           1   2.3700654527474323E-002
 Born           2   4.0961421704355371E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.922728179319815     
 Born           1   1.9006165122598843E-002
 Born           2   2.5308618438205373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3778556920597049     
 Born           1   2.4257070286304666E-002
 Born           2   4.2341628097218110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6225094012611652     
 Born           1   2.3428482408172711E-002
 Born           2   3.9656874789909715E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3564536046436872     
 Born           1   2.3428482408154018E-002
 Born           2   3.9656874775753809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2503277934316417     
 Born           1   2.3428482408153522E-002
 Born           2   3.9656874780780455E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6278184227045278     
 Born           1   2.4257070286309364E-002
 Born           2   4.2341628093984876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7130660213544662     
 Born           1   2.3428482408131949E-002
 Born           2   3.9656874795545140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2503277934279557     
 Born           1   2.3428482408137490E-002
 Born           2   3.9656874783740625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7130660165515588     
 Born           1   2.4257070286306762E-002
 Born           2   4.2341628094169116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6225094012613677     
 Born           1   2.3428482408179969E-002
 Born           2   3.9656874783219693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2503277934316150     
 Born           1   2.3428482408155187E-002
 Born           2   3.9656874783592319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3564536046439737     
 Born           1   2.3428482408173579E-002
 Born           2   3.9656874789603556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6278184227042773     
 Born           1   2.4257070286308732E-002
 Born           2   4.2341628092680913E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   969.00997420898977     
 Born           1   1.9006165122598843E-002
 Born           2   2.5308618438205373E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.7267880227978729     
 Born           1   2.4257070286304666E-002
 Born           2   4.2341628097218110E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6225094012611652     
 Born           1   2.3428482408172711E-002
 Born           2   3.9656874789909715E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3564536046436872     
 Born           1   2.3428482408154018E-002
 Born           2   3.9656874775753809E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2503277934316417     
 Born           1   2.3428482408153522E-002
 Born           2   3.9656874780780455E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6278184227045278     
 Born           1   2.4257070286309364E-002
 Born           2   4.2341628093984876E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7130660213544662     
 Born           1   2.3428482408131949E-002
 Born           2   3.9656874795545140E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2503277934279557     
 Born           1   2.3428482408137490E-002
 Born           2   3.9656874783740625E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7130660165515588     
 Born           1   2.4257070286306762E-002
 Born           2   4.2341628094169116E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6225094012613677     
 Born           1   2.3428482408179969E-002
 Born           2   3.9656874783219693E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2503277934316150     
 Born           1   2.3428482408155187E-002
 Born           2   3.9656874783592319E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3564536046439737     
 Born           1   2.3428482408173579E-002
 Born           2   3.9656874789603556E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6278184227042773     
 Born           1   2.4257070286308732E-002
 Born           2   4.2341628092680913E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.109885897944842     
 Born           1   1.9502032940444218E-002
 Born           2   2.6224963219098898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6277560657553583     
 Born           1   2.4910003704667741E-002
 Born           2   4.3944343621356302E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6550924184814759     
 Born           1   2.4054298859507106E-002
 Born           2   4.1148082087699478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3047285577368659     
 Born           1   2.4054298859531323E-002
 Born           2   4.1148082091995575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3156534106005129     
 Born           1   2.4054298859525560E-002
 Born           2   4.1148082089310636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6605610281056493     
 Born           1   2.4910003704664025E-002
 Born           2   4.3944343619058518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6069814609393225     
 Born           1   2.4054298859499369E-002
 Born           2   4.1148082087240420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3156534105967470     
 Born           1   2.4054298859520810E-002
 Born           2   4.1148082091643914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6069814565300113     
 Born           1   2.4910003704684210E-002
 Born           2   4.3944343606977952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6550924184816860     
 Born           1   2.4054298859526105E-002
 Born           2   4.1148082084420932E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3156534106004756     
 Born           1   2.4054298859495071E-002
 Born           2   4.1148082082321266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3047285577363383     
 Born           1   2.4054298859493971E-002
 Born           2   4.1148082094707971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6605610281053935     
 Born           1   2.4910003704683933E-002
 Born           2   4.3944343612339812E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.11420343828513     
 Born           1   1.9502032940444218E-002
 Born           2   2.6224963219098898E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9654620997808392     
 Born           1   2.4910003704667741E-002
 Born           2   4.3944343621356302E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6550924184814759     
 Born           1   2.4054298859507106E-002
 Born           2   4.1148082087699478E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3047285577368659     
 Born           1   2.4054298859531323E-002
 Born           2   4.1148082091995575E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3156534106005129     
 Born           1   2.4054298859525560E-002
 Born           2   4.1148082089310636E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6605610281056493     
 Born           1   2.4910003704664025E-002
 Born           2   4.3944343619058518E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6069814609393225     
 Born           1   2.4054298859499369E-002
 Born           2   4.1148082087240420E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3156534105967470     
 Born           1   2.4054298859520810E-002
 Born           2   4.1148082091643914E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6069814565300113     
 Born           1   2.4910003704684210E-002
 Born           2   4.3944343606977952E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6550924184816860     
 Born           1   2.4054298859526105E-002
 Born           2   4.1148082084420932E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3156534106004756     
 Born           1   2.4054298859495071E-002
 Born           2   4.1148082082321266E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3047285577363383     
 Born           1   2.4054298859493971E-002
 Born           2   4.1148082094707971E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6605610281053935     
 Born           1   2.4910003704683933E-002
 Born           2   4.3944343612339812E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.651506339747179     
 Born           1   2.0075527906526801E-002
 Born           2   2.7278139514024305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8852579661747413     
 Born           1   2.5665243100020857E-002
 Born           2   4.5786064950752742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6942316275688607     
 Born           1   2.4778305998603478E-002
 Born           2   4.2861804278904261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3387945475710481     
 Born           1   2.4778305998592372E-002
 Born           2   4.2861804285574185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3941155037086732     
 Born           1   2.4778305998601327E-002
 Born           2   4.2861804270243261E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6998839190044799     
 Born           1   2.5665243100024233E-002
 Born           2   4.5786064942334766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6730345954781187     
 Born           1   2.4778305998610226E-002
 Born           2   4.2861804286318354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3941155037048327     
 Born           1   2.4778305998587758E-002
 Born           2   4.2861804267876312E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6731145194051420     
 Born           1   2.5665243100038138E-002
 Born           2   4.5786064947148508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6942316275690712     
 Born           1   2.4778305998628840E-002
 Born           2   4.2861804264992659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3941155037086475     
 Born           1   2.4778305998608040E-002
 Born           2   4.2861804280829492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3387945475704930     
 Born           1   2.4778305998614001E-002
 Born           2   4.2861804281046821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6998839190042232     
 Born           1   2.5665243100038784E-002
 Born           2   4.5786064920710570E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.87249589071769     
 Born           1   2.0075527906526801E-002
 Born           2   2.7278139514024305E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2083946469406719     
 Born           1   2.5665243100020857E-002
 Born           2   4.5786064950752742E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6942316275688607     
 Born           1   2.4778305998603478E-002
 Born           2   4.2861804278904261E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3387945475710481     
 Born           1   2.4778305998592372E-002
 Born           2   4.2861804285574185E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3941155037086732     
 Born           1   2.4778305998601327E-002
 Born           2   4.2861804270243261E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6998839190044799     
 Born           1   2.5665243100024233E-002
 Born           2   4.5786064942334766E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6730345954781187     
 Born           1   2.4778305998610226E-002
 Born           2   4.2861804286318354E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3941155037048327     
 Born           1   2.4778305998587758E-002
 Born           2   4.2861804267876312E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6731145194051420     
 Born           1   2.5665243100038138E-002
 Born           2   4.5786064947148508E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6942316275690712     
 Born           1   2.4778305998628840E-002
 Born           2   4.2861804264992659E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3941155037086475     
 Born           1   2.4778305998608040E-002
 Born           2   4.2861804280829492E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3387945475704930     
 Born           1   2.4778305998614001E-002
 Born           2   4.2861804281046821E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6998839190042232     
 Born           1   2.5665243100038784E-002
 Born           2   4.5786064920710570E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.664633346999192     
 Born           1   2.0725504572867686E-002
 Born           2   2.8470089825420434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.1260638265924872     
 Born           1   2.6522504926783402E-002
 Born           2   4.7872613983045095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7395023089622237     
 Born           1   2.5600166574073213E-002
 Born           2   4.4803347431981694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3781930650577139     
 Born           1   2.5600166574079892E-002
 Born           2   4.4803347433887722E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4848645978666379     
 Born           1   2.5600166574088479E-002
 Born           2   4.4803347439790504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7453623404393968     
 Born           1   2.6522504926782136E-002
 Born           2   4.7872613982876414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7516676912867846     
 Born           1   2.5600166574060355E-002
 Born           2   4.4803347436838324E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4848645978627024     
 Born           1   2.5600166574081321E-002
 Born           2   4.4803347434280413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7517509525337500     
 Born           1   2.6522504926784703E-002
 Born           2   4.7872613983671934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7395023089624395     
 Born           1   2.5600166574084357E-002
 Born           2   4.4803347435295158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4848645978666131     
 Born           1   2.5600166574044490E-002
 Born           2   4.4803347444871618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3781930650571330     
 Born           1   2.5600166574069723E-002
 Born           2   4.4803347430913857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7453623404391312     
 Born           1   2.6522504926779138E-002
 Born           2   4.7872613985833324E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.12454875445678     
 Born           1   2.0725504572867686E-002
 Born           2   2.8470089825420434E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4302753746457091     
 Born           1   2.6522504926783402E-002
 Born           2   4.7872613983045095E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7395023089622237     
 Born           1   2.5600166574073213E-002
 Born           2   4.4803347431981694E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3781930650577139     
 Born           1   2.5600166574079892E-002
 Born           2   4.4803347433887722E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4848645978666379     
 Born           1   2.5600166574088479E-002
 Born           2   4.4803347439790504E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7453623404393968     
 Born           1   2.6522504926782136E-002
 Born           2   4.7872613982876414E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7516676912867846     
 Born           1   2.5600166574060355E-002
 Born           2   4.4803347436838324E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4848645978627024     
 Born           1   2.5600166574081321E-002
 Born           2   4.4803347434280413E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7517509525337500     
 Born           1   2.6522504926784703E-002
 Born           2   4.7872613983671934E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7395023089624395     
 Born           1   2.5600166574084357E-002
 Born           2   4.4803347435295158E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4848645978666131     
 Born           1   2.5600166574044490E-002
 Born           2   4.4803347444871618E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3781930650571330     
 Born           1   2.5600166574069723E-002
 Born           2   4.4803347430913857E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7453623404391312     
 Born           1   2.6522504926779138E-002
 Born           2   4.7872613985833324E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.100825463736392     
 Born           1   2.1441911039935743E-002
 Born           2   2.9790063327243038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3148292037808300     
 Born           1   2.7470769264189909E-002
 Born           2   5.0189672094114517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7894487334293592     
 Born           1   2.6509189340885343E-002
 Born           2   4.6959186086449149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4216609329985919     
 Born           1   2.6509189340881423E-002
 Born           2   4.6959186090031617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5849867471874415     
 Born           1   2.6509189340895228E-002
 Born           2   4.6959186074524375E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7955380761797790     
 Born           1   2.7470769264192584E-002
 Born           2   5.0189672090143755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8384226061282556     
 Born           1   2.6509189340875167E-002
 Born           2   4.6959186087569631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5849867471833985     
 Born           1   2.6509189340877849E-002
 Born           2   4.6959186081196840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8385095528611188     
 Born           1   2.7470769264191491E-002
 Born           2   5.0189672097545773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7894487334295808     
 Born           1   2.6509189340883390E-002
 Born           2   4.6959186098580436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5849867471874122     
 Born           1   2.6509189340870456E-002
 Born           2   4.6959186089178018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4216609329979786     
 Born           1   2.6509189340888695E-002
 Born           2   4.6959186080544693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7955380761795099     
 Born           1   2.7470769264187067E-002
 Born           2   5.0189672107591468E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.42224479104698     
 Born           1   2.1441911039935743E-002
 Born           2   2.9790063327243038E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5949823620789711     
 Born           1   2.7470769264189909E-002
 Born           2   5.0189672094114517E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7894487334293592     
 Born           1   2.6509189340885343E-002
 Born           2   4.6959186086449149E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4216609329985919     
 Born           1   2.6509189340881423E-002
 Born           2   4.6959186090031617E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5849867471874415     
 Born           1   2.6509189340895228E-002
 Born           2   4.6959186074524375E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7955380761797790     
 Born           1   2.7470769264192584E-002
 Born           2   5.0189672090143755E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8384226061282556     
 Born           1   2.6509189340875167E-002
 Born           2   4.6959186087569631E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5849867471833985     
 Born           1   2.6509189340877849E-002
 Born           2   4.6959186081196840E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8385095528611188     
 Born           1   2.7470769264191491E-002
 Born           2   5.0189672097545773E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7894487334295808     
 Born           1   2.6509189340883390E-002
 Born           2   4.6959186098580436E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5849867471874122     
 Born           1   2.6509189340870456E-002
 Born           2   4.6959186089178018E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4216609329979786     
 Born           1   2.6509189340888695E-002
 Born           2   4.6959186080544693E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7955380761795099     
 Born           1   2.7470769264187067E-002
 Born           2   5.0189672107591468E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.426779919645774     
 Born           1   2.2200760594892194E-002
 Born           2   3.1206598178345994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9746934639456297     
 Born           1   2.8482046914518756E-002
 Born           2   5.2689606245108473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8410903253333681     
 Born           1   2.7478333530157880E-002
 Born           2   4.9284677960775042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4666106755787482     
 Born           1   2.7478333530127647E-002
 Born           2   4.9284677946747661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6885144187355952     
 Born           1   2.7478333530164430E-002
 Born           2   4.9284677946190151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8474241693755937     
 Born           1   2.8482046914516328E-002
 Born           2   5.2689606249696362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9281295883155529     
 Born           1   2.7478333530131623E-002
 Born           2   4.9284677948827425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6885144187314376     
 Born           1   2.7478333530138652E-002
 Born           2   4.9284677945307996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9282204779767360     
 Born           1   2.8482046914525706E-002
 Born           2   5.2689606241342422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8410903253335937     
 Born           1   2.7478333530162161E-002
 Born           2   4.9284677946465545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6885144187355623     
 Born           1   2.7478333530134805E-002
 Born           2   4.9284677965403989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4666106755780994     
 Born           1   2.7478333530158210E-002
 Born           2   4.9284677959322577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8474241693753193     
 Born           1   2.8482046914510794E-002
 Born           2   5.2689606248998665E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.93991583186971     
 Born           1   2.2200760594892194E-002
 Born           2   3.1206598178345994E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9746934639456297     
 Born           1   2.8482046914518756E-002
 Born           2   5.2689606245108473E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8410903253333681     
 Born           1   2.7478333530157880E-002
 Born           2   4.9284677960775042E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4666106755787482     
 Born           1   2.7478333530127647E-002
 Born           2   4.9284677946747661E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6885144187355952     
 Born           1   2.7478333530164430E-002
 Born           2   4.9284677946190151E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8474241693755937     
 Born           1   2.8482046914516328E-002
 Born           2   5.2689606249696362E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9281295883155529     
 Born           1   2.7478333530131623E-002
 Born           2   4.9284677948827425E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6885144187314376     
 Born           1   2.7478333530138652E-002
 Born           2   4.9284677945307996E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9282204779767360     
 Born           1   2.8482046914525706E-002
 Born           2   5.2689606241342422E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8410903253335937     
 Born           1   2.7478333530162161E-002
 Born           2   4.9284677946465545E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6885144187355623     
 Born           1   2.7478333530134805E-002
 Born           2   4.9284677965403989E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4666106755780994     
 Born           1   2.7478333530158210E-002
 Born           2   4.9284677959322577E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8474241693753193     
 Born           1   2.8482046914510794E-002
 Born           2   5.2689606248998665E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.387825640087613     
 Born           1   2.2958902403283021E-002
 Born           2   3.2658592335854531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.7103167030650832     
 Born           1   2.9504698202186805E-002
 Born           2   5.5276384067278148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8894599906854439     
 Born           1   2.8457791664629500E-002
 Born           2   5.1690013343503373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5087292250919342     
 Born           1   2.8457791664603650E-002
 Born           2   5.1690013367985587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7855015866472188     
 Born           1   2.8457791664635541E-002
 Born           2   5.1690013351105636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8960416885510716     
 Born           1   2.9504698202185632E-002
 Born           2   5.5276384054228629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0121720758723010     
 Born           1   2.8457791664616549E-002
 Born           2   5.1690013346595721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7855015866429493     
 Born           1   2.8457791664617618E-002
 Born           2   5.1690013353953321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0122669932309041     
 Born           1   2.9504698202187322E-002
 Born           2   5.5276384058546857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8894599906856655     
 Born           1   2.8457791664641203E-002
 Born           2   5.1690013354205425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7855015866471895     
 Born           1   2.8457791664624921E-002
 Born           2   5.1690013348022545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5087292250912543     
 Born           1   2.8457791664625507E-002
 Born           2   5.1690013346798494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8960416885507905     
 Born           1   2.9504698202181583E-002
 Born           2   5.5276384062067120E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.43138884404198     
 Born           1   2.2958902403283021E-002
 Born           2   3.2658592335854531E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.7103167030650832     
 Born           1   2.9504698202186805E-002
 Born           2   5.5276384067278148E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8894599906854439     
 Born           1   2.8457791664629500E-002
 Born           2   5.1690013343503373E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5087292250919342     
 Born           1   2.8457791664603650E-002
 Born           2   5.1690013367985587E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7855015866472188     
 Born           1   2.8457791664635541E-002
 Born           2   5.1690013351105636E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8960416885510716     
 Born           1   2.9504698202185632E-002
 Born           2   5.5276384054228629E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0121720758723010     
 Born           1   2.8457791664616549E-002
 Born           2   5.1690013346595721E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7855015866429493     
 Born           1   2.8457791664617618E-002
 Born           2   5.1690013353953321E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0122669932309041     
 Born           1   2.9504698202187322E-002
 Born           2   5.5276384058546857E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8894599906856655     
 Born           1   2.8457791664641203E-002
 Born           2   5.1690013354205425E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7855015866471895     
 Born           1   2.8457791664624921E-002
 Born           2   5.1690013348022545E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5087292250912543     
 Born           1   2.8457791664625507E-002
 Born           2   5.1690013346798494E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8960416885507905     
 Born           1   2.9504698202181583E-002
 Born           2   5.5276384062067120E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.481764529067007     
 Born           1   2.3651464784148812E-002
 Born           2   3.4049572736388459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4628655631691245     
 Born           1   3.0459618171535280E-002
 Born           2   5.7794818075332414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9274903787657922     
 Born           1   2.9371346626419360E-002
 Born           2   5.4030231291404069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5418785763641423     
 Born           1   2.9371346626411565E-002
 Born           2   5.4030231288448500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8617953280762327     
 Born           1   2.9371346626431261E-002
 Born           2   5.4030231283303486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9343050618047468     
 Born           1   3.0459618171536449E-002
 Born           2   5.7794818075907122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0782887195290902     
 Born           1   2.9371346626398183E-002
 Born           2   5.4030231300983774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8617953280718673     
 Born           1   2.9371346626410704E-002
 Born           2   5.4030231294995034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0783874791554950     
 Born           1   3.0459618171529295E-002
 Born           2   5.7794818078972704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9274903787660258     
 Born           1   2.9371346626426289E-002
 Born           2   5.4030231295808111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8617953280761990     
 Born           1   2.9371346626407870E-002
 Born           2   5.4030231288569063E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5418785763634286     
 Born           1   2.9371346626415686E-002
 Born           2   5.4030231290284677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9343050618044546     
 Born           1   3.0459618171528650E-002
 Born           2   5.7794818083887568E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.32253156878789     
 Born           1   2.3651464784148812E-002
 Born           2   3.4049572736388459E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4628655631691245     
 Born           1   3.0459618171535280E-002
 Born           2   5.7794818075332414E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9274903787657922     
 Born           1   2.9371346626419360E-002
 Born           2   5.4030231291404069E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5418785763641423     
 Born           1   2.9371346626411565E-002
 Born           2   5.4030231288448500E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8617953280762327     
 Born           1   2.9371346626431261E-002
 Born           2   5.4030231283303486E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9343050618047468     
 Born           1   3.0459618171536449E-002
 Born           2   5.7794818075907122E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0782887195290902     
 Born           1   2.9371346626398183E-002
 Born           2   5.4030231300983774E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8617953280718673     
 Born           1   2.9371346626410704E-002
 Born           2   5.4030231294995034E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0783874791554950     
 Born           1   3.0459618171529295E-002
 Born           2   5.7794818078972704E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9274903787660258     
 Born           1   2.9371346626426289E-002
 Born           2   5.4030231295808111E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8617953280761990     
 Born           1   2.9371346626407870E-002
 Born           2   5.4030231288569063E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5418785763634286     
 Born           1   2.9371346626415686E-002
 Born           2   5.4030231290284677E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9343050618044546     
 Born           1   3.0459618171528650E-002
 Born           2   5.7794818083887568E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.925045701412351     
 Born           1   2.4196913017984694E-002
 Born           2   3.5252785682449832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1643655401313104     
 Born           1   3.1245199511019072E-002
 Born           2   6.0036175582304812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9467479310659130     
 Born           1   3.0121194010398585E-002
 Born           2   5.6110536285050232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5587325769180018     
 Born           1   3.0121194010370726E-002
 Born           2   5.6110536286997994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9005049894910702     
 Born           1   3.0121194010386824E-002
 Born           2   5.6110536293297981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9537571940001097     
 Born           1   3.1245199511017403E-002
 Born           2   6.0036175585583222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1118460566353132     
 Born           1   3.0121194010381658E-002
 Born           2   5.6110536279145992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9005049894866266     
 Born           1   3.0121194010373848E-002
 Born           2   5.6110536288319555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1119481188953406     
 Born           1   3.1245199511020325E-002
 Born           2   6.0036175584436956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9467479310661422     
 Born           1   3.0121194010390491E-002
 Born           2   5.6110536279411628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9005049894910373     
 Born           1   3.0121194010389717E-002
 Born           2   5.6110536272777199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5587325769172624     
 Born           1   3.0121194010393853E-002
 Born           2   5.6110536287347317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9537571939998206     
 Born           1   3.1245199511008966E-002
 Born           2   6.0036175586923255E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.03943743374953     
 Born           1   2.4196913017984694E-002
 Born           2   3.5252785682449832E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1643655401313104     
 Born           1   3.1245199511019072E-002
 Born           2   6.0036175582304812E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9467479310659130     
 Born           1   3.0121194010398585E-002
 Born           2   5.6110536285050232E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5587325769180018     
 Born           1   3.0121194010370726E-002
 Born           2   5.6110536286997994E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.9005049894910702     
 Born           1   3.0121194010386824E-002
 Born           2   5.6110536293297981E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9537571940001097     
 Born           1   3.1245199511017403E-002
 Born           2   6.0036175585583222E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1118460566353132     
 Born           1   3.0121194010381658E-002
 Born           2   5.6110536279145992E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.9005049894866266     
 Born           1   3.0121194010373848E-002
 Born           2   5.6110536288319555E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1119481188953406     
 Born           1   3.1245199511020325E-002
 Born           2   6.0036175584436956E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9467479310661422     
 Born           1   3.0121194010390491E-002
 Born           2   5.6110536279411628E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.9005049894910373     
 Born           1   3.0121194010389717E-002
 Born           2   5.6110536272777199E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5587325769172624     
 Born           1   3.0121194010393853E-002
 Born           2   5.6110536287347317E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9537571939998206     
 Born           1   3.1245199511008966E-002
 Born           2   6.0036175586923255E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.731802501012758     
 Born           1   2.4514247535118196E-002
 Born           2   3.6134945009122696E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7318647957157260     
 Born           1   3.1756963415314164E-002
 Born           2   6.1773501283132211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9394180498806675     
 Born           1   3.0606887545863822E-002
 Born           2   5.7719350064401187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5525004509671216     
 Born           1   3.0606887545849747E-002
 Born           2   5.7719350081381731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8859769691510682     
 Born           1   3.0606887545866466E-002
 Born           2   5.7719350079234957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9465590805085426     
 Born           1   3.1756963415322262E-002
 Born           2   6.1773501278783747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0992819384007095     
 Born           1   3.0606887545847297E-002
 Born           2   5.7719350082579056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8859769691465900     
 Born           1   3.0606887545840070E-002
 Born           2   5.7719350082638511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0993863895053186     
 Born           1   3.1756963415318917E-002
 Born           2   6.1773501284398071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9394180498808917     
 Born           1   3.0606887545864499E-002
 Born           2   5.7719350077212459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8859769691510309     
 Born           1   3.0606887545851773E-002
 Born           2   5.7719350074234359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5525004509663587     
 Born           1   3.0606887545867854E-002
 Born           2   5.7719350075120721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9465590805082562     
 Born           1   3.1756963415329499E-002
 Born           2   6.1773501287835548E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.59445909127123     
 Born           1   2.4514247535118196E-002
 Born           2   3.6134945009122696E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7318647957157260     
 Born           1   3.1756963415314164E-002
 Born           2   6.1773501283132211E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9394180498806675     
 Born           1   3.0606887545863822E-002
 Born           2   5.7719350064401187E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5525004509671216     
 Born           1   3.0606887545849747E-002
 Born           2   5.7719350081381731E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8859769691510682     
 Born           1   3.0606887545866466E-002
 Born           2   5.7719350079234957E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9465590805085426     
 Born           1   3.1756963415322262E-002
 Born           2   6.1773501278783747E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0992819384007095     
 Born           1   3.0606887545847297E-002
 Born           2   5.7719350082579056E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8859769691465900     
 Born           1   3.0606887545840070E-002
 Born           2   5.7719350082638511E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0993863895053186     
 Born           1   3.1756963415318917E-002
 Born           2   6.1773501284398071E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9394180498808917     
 Born           1   3.0606887545864499E-002
 Born           2   5.7719350077212459E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8859769691510309     
 Born           1   3.0606887545851773E-002
 Born           2   5.7719350074234359E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5525004509663587     
 Born           1   3.0606887545867854E-002
 Born           2   5.7719350075120721E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9465590805082562     
 Born           1   3.1756963415329499E-002
 Born           2   6.1773501287835548E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.961515047982587     
 Born           1   2.4550353942013447E-002
 Born           2   3.6597422542918300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.092868475061927     
 Born           1   3.1920654405696927E-002
 Born           2   6.2827177071118957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9012304182569815     
 Born           1   3.0757219511134602E-002
 Born           2   5.8689536382034173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5194674968497628     
 Born           1   3.0757219511124992E-002
 Born           2   5.8689536375255748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8096529580979004     
 Born           1   3.0757219511132302E-002
 Born           2   5.8689536379941073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9084227282335169     
 Born           1   3.1920654405704976E-002
 Born           2   6.2827177065507710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0331808083129683     
 Born           1   3.0757219511123559E-002
 Born           2   5.8689536378704385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8096529580934417     
 Born           1   3.0757219511119288E-002
 Born           2   5.8689536382181963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0332864532816171     
 Born           1   3.1920654405690835E-002
 Born           2   6.2827177088172482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9012304182572004     
 Born           1   3.0757219511127223E-002
 Born           2   5.8689536385480418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8096529580978586     
 Born           1   3.0757219511125398E-002
 Born           2   5.8689536375995824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5194674968489803     
 Born           1   3.0757219511131837E-002
 Born           2   5.8689536386592396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9084227282332344     
 Born           1   3.1920654405707197E-002
 Born           2   6.2827177075866164E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.23848004672220     
 Born           1   2.4550353942013447E-002
 Born           2   3.6597422542918300E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.092868475061927     
 Born           1   3.1920654405696927E-002
 Born           2   6.2827177071118957E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9012304182569815     
 Born           1   3.0757219511134602E-002
 Born           2   5.8689536382034173E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5194674968497628     
 Born           1   3.0757219511124992E-002
 Born           2   5.8689536375255748E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8096529580979004     
 Born           1   3.0757219511132302E-002
 Born           2   5.8689536379941073E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9084227282335169     
 Born           1   3.1920654405704976E-002
 Born           2   6.2827177065507710E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0331808083129683     
 Born           1   3.0757219511123559E-002
 Born           2   5.8689536378704385E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8096529580934417     
 Born           1   3.0757219511119288E-002
 Born           2   5.8689536382181963E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0332864532816171     
 Born           1   3.1920654405690835E-002
 Born           2   6.2827177088172482E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9012304182572004     
 Born           1   3.0757219511127223E-002
 Born           2   5.8689536385480418E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8096529580978586     
 Born           1   3.0757219511125398E-002
 Born           2   5.8689536375995824E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5194674968489803     
 Born           1   3.0757219511131837E-002
 Born           2   5.8689536386592396E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9084227282332344     
 Born           1   3.1920654405707197E-002
 Born           2   6.2827177075866164E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.050942415352026     
 Born           1   2.4304604683123558E-002
 Born           2   3.6616676558965985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.215648780677812     
 Born           1   3.1724419941362374E-002
 Born           2   6.3134300217814837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8339067235038122     
 Born           1   3.0561164429555039E-002
 Born           2   5.8963090079519986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4611219967125697     
 Born           1   3.0561164429545446E-002
 Born           2   5.8963090068566989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6749728882632615     
 Born           1   3.0561164429564296E-002
 Born           2   5.8963090067725167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8410663803778333     
 Born           1   3.1724419941364101E-002
 Born           2   6.3134300215836358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9165215658603421     
 Born           1   3.0561164429536165E-002
 Born           2   5.8963090068532078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6749728882588624     
 Born           1   3.0561164429544554E-002
 Born           2   5.8963090072181990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9166271360507521     
 Born           1   3.1724419941371367E-002
 Born           2   6.3134300211599282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8339067235040130     
 Born           1   3.0561164429554810E-002
 Born           2   5.8963090072744413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6749728882632091     
 Born           1   3.0561164429543680E-002
 Born           2   5.8963090069549086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4611219967117832     
 Born           1   3.0561164429554383E-002
 Born           2   5.8963090078118309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8410663803775580     
 Born           1   3.1724419941370229E-002
 Born           2   6.3134300207595500E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.76650111050822     
 Born           1   2.4304604683123558E-002
 Born           2   3.6616676558965985E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.215648780677812     
 Born           1   3.1724419941362374E-002
 Born           2   6.3134300217814837E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8339067235038122     
 Born           1   3.0561164429555039E-002
 Born           2   5.8963090079519986E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4611219967125697     
 Born           1   3.0561164429545446E-002
 Born           2   5.8963090068566989E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6749728882632615     
 Born           1   3.0561164429564296E-002
 Born           2   5.8963090067725167E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8410663803778333     
 Born           1   3.1724419941364101E-002
 Born           2   6.3134300215836358E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9165215658603421     
 Born           1   3.0561164429536165E-002
 Born           2   5.8963090068532078E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6749728882588624     
 Born           1   3.0561164429544554E-002
 Born           2   5.8963090072181990E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9166271360507521     
 Born           1   3.1724419941371367E-002
 Born           2   6.3134300211599282E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8339067235040130     
 Born           1   3.0561164429554810E-002
 Born           2   5.8963090072744413E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6749728882632091     
 Born           1   3.0561164429543680E-002
 Born           2   5.8963090069549086E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4611219967117832     
 Born           1   3.0561164429554383E-002
 Born           2   5.8963090078118309E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8410663803775580     
 Born           1   3.1724419941370229E-002
 Born           2   6.3134300207595500E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.049025518310962     
 Born           1   2.3834013803228853E-002
 Born           2   3.6257675288305080E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.123934340221732     
 Born           1   3.1229251874011071E-002
 Born           2   6.2778956973597535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7454061973127835     
 Born           1   3.0077843347863158E-002
 Born           2   5.8619236055011844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3843702121522399     
 Born           1   3.0077843347842702E-002
 Born           2   5.8619236053393862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4978686075986554     
 Born           1   3.0077843347865472E-002
 Born           2   5.8619236053160860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7524626517492350     
 Born           1   3.1229251874007283E-002
 Born           2   6.2778956973485306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7631056085458230     
 Born           1   3.0077843347836631E-002
 Born           2   5.8619236063933059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4978686075943530     
 Born           1   3.0077843347846408E-002
 Born           2   5.8619236060097700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7632100131259927     
 Born           1   3.1229251874025064E-002
 Born           2   6.2778956963895985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7454061973129735     
 Born           1   3.0077843347860966E-002
 Born           2   5.8619236050575634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4978686075986118     
 Born           1   3.0077843347838640E-002
 Born           2   5.8619236066699150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3843702121514552     
 Born           1   3.0077843347859776E-002
 Born           2   5.8619236057251988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7524626517489788     
 Born           1   3.1229251874025626E-002
 Born           2   6.2778956965220230E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.15936015495629     
 Born           1   2.3834013803228853E-002
 Born           2   3.6257675288305080E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.123934340221732     
 Born           1   3.1229251874011071E-002
 Born           2   6.2778956973597535E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7454061973127835     
 Born           1   3.0077843347863158E-002
 Born           2   5.8619236055011844E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3843702121522399     
 Born           1   3.0077843347842702E-002
 Born           2   5.8619236053393862E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4978686075986554     
 Born           1   3.0077843347865472E-002
 Born           2   5.8619236053160860E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7524626517492350     
 Born           1   3.1229251874007283E-002
 Born           2   6.2778956973485306E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7631056085458230     
 Born           1   3.0077843347836631E-002
 Born           2   5.8619236063933059E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4978686075943530     
 Born           1   3.0077843347846408E-002
 Born           2   5.8619236060097700E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7632100131259927     
 Born           1   3.1229251874025064E-002
 Born           2   6.2778956963895985E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7454061973129735     
 Born           1   3.0077843347860966E-002
 Born           2   5.8619236050575634E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4978686075986118     
 Born           1   3.0077843347838640E-002
 Born           2   5.8619236066699150E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3843702121514552     
 Born           1   3.0077843347859776E-002
 Born           2   5.8619236057251988E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7524626517489788     
 Born           1   3.1229251874025626E-002
 Born           2   6.2778956965220230E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.572337345869769     
 Born           1   2.3234519553998561E-002
 Born           2   3.5650502573498015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8849315252034344     
 Born           1   3.0549522361771515E-002
 Born           2   6.1962026778022183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6476126187563227     
 Born           1   2.9417691388683952E-002
 Born           2   5.7846076983403106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2995290294394746     
 Born           1   2.9417691388657172E-002
 Born           2   5.7846076991001520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3021335953999804     
 Born           1   2.9417691388678648E-002
 Born           2   5.7846076980525776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6545212413449120     
 Born           1   3.0549522361766477E-002
 Born           2   6.1962026785141231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5935456861132780     
 Born           1   2.9417691388668194E-002
 Born           2   5.7846076980958976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3021335953958122     
 Born           1   2.9417691388662438E-002
 Born           2   5.7846076985034146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5936482046051159     
 Born           1   3.0549522361776070E-002
 Born           2   6.1962026768376158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6476126187564981     
 Born           1   2.9417691388680639E-002
 Born           2   5.7846076987755799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3021335953999378     
 Born           1   2.9417691388662313E-002
 Born           2   5.7846076983987159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2995290294386987     
 Born           1   2.9417691388669315E-002
 Born           2   5.7846076989734644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6545212413446655     
 Born           1   3.0549522361772875E-002
 Born           2   6.1962026772889516E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   668.72054500379920     
 Born           1   2.3234519553998561E-002
 Born           2   3.5650502573498015E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8849315252034344     
 Born           1   3.0549522361771515E-002
 Born           2   6.1962026778022183E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6476126187563227     
 Born           1   2.9417691388683952E-002
 Born           2   5.7846076983403106E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2995290294394746     
 Born           1   2.9417691388657172E-002
 Born           2   5.7846076991001520E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3021335953999804     
 Born           1   2.9417691388678648E-002
 Born           2   5.7846076980525776E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6545212413449120     
 Born           1   3.0549522361766477E-002
 Born           2   6.1962026785141231E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5935456861132780     
 Born           1   2.9417691388668194E-002
 Born           2   5.7846076980958976E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3021335953958122     
 Born           1   2.9417691388662438E-002
 Born           2   5.7846076985034146E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5936482046051159     
 Born           1   3.0549522361776070E-002
 Born           2   6.1962026768376158E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6476126187564981     
 Born           1   2.9417691388680639E-002
 Born           2   5.7846076987755799E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3021335953999378     
 Born           1   2.9417691388662313E-002
 Born           2   5.7846076983987159E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2995290294386987     
 Born           1   2.9417691388669315E-002
 Born           2   5.7846076989734644E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6545212413446655     
 Born           1   3.0549522361772875E-002
 Born           2   6.1962026772889516E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.505786922336767     
 Born           1   2.2611366083766200E-002
 Born           2   3.4947229550971292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5868381845988040     
 Born           1   2.9817073632151476E-002
 Born           2   6.0932880624420057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5529587805933320     
 Born           1   2.8707836167436294E-002
 Born           2   5.6876751356533837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2173947634477695     
 Born           1   2.8707836167425692E-002
 Born           2   5.6876751365932473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1126637097523426     
 Born           1   2.8707836167439292E-002
 Born           2   5.6876751367016879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5597052135901057     
 Born           1   2.9817073632151744E-002
 Born           2   6.0932880630589527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4294101088102940     
 Born           1   2.8707836167416803E-002
 Born           2   5.6876751368406684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1126637097483005     
 Born           1   2.8707836167419318E-002
 Born           2   5.6876751370849811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4295104638132683     
 Born           1   2.9817073632148992E-002
 Born           2   6.0932880627869500E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5529587805935008     
 Born           1   2.8707836167440322E-002
 Born           2   5.6876751364402549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1126637097523089     
 Born           1   2.8707836167418552E-002
 Born           2   5.6876751370579201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2173947634470021     
 Born           1   2.8707836167440388E-002
 Born           2   5.6876751350053059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5597052135898677     
 Born           1   2.9817073632165885E-002
 Born           2   6.0932880620008547E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.24108246206993     
 Born           1   2.2611366083766200E-002
 Born           2   3.4947229550971292E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5868381845988040     
 Born           1   2.9817073632151476E-002
 Born           2   6.0932880624420057E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5529587805933320     
 Born           1   2.8707836167436294E-002
 Born           2   5.6876751356533837E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2173947634477695     
 Born           1   2.8707836167425692E-002
 Born           2   5.6876751365932473E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1126637097523426     
 Born           1   2.8707836167439292E-002
 Born           2   5.6876751367016879E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5597052135901057     
 Born           1   2.9817073632151744E-002
 Born           2   6.0932880630589527E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4294101088102940     
 Born           1   2.8707836167416803E-002
 Born           2   5.6876751368406684E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1126637097483005     
 Born           1   2.8707836167419318E-002
 Born           2   5.6876751370849811E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4295104638132683     
 Born           1   2.9817073632148992E-002
 Born           2   6.0932880627869500E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5529587805935008     
 Born           1   2.8707836167440322E-002
 Born           2   5.6876751364402549E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1126637097523089     
 Born           1   2.8707836167418552E-002
 Born           2   5.6876751370579201E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2173947634470021     
 Born           1   2.8707836167440388E-002
 Born           2   5.6876751350053059E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5597052135898677     
 Born           1   2.9817073632165885E-002
 Born           2   6.0932880620008547E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.674383053618726     
 Born           1   2.2055530950157509E-002
 Born           2   3.4284741949580637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2985165704983430     
 Born           1   2.9149982361777491E-002
 Born           2   5.9924826255351909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4718581955372461     
 Born           1   2.8062033367359941E-002
 Born           2   5.5929189071243544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1470120381019107     
 Born           1   2.8062033367361242E-002
 Born           2   5.5929189064127180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9503133567217912     
 Born           1   2.8062033367380137E-002
 Born           2   5.5929189060331849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4784554612204861     
 Born           1   2.9149982361777824E-002
 Born           2   5.9924826254544341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2887662659179107     
 Born           1   2.8062033367361534E-002
 Born           2   5.5929189067010291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9503133567178530     
 Born           1   2.8062033367360593E-002
 Born           2   5.5929189066941254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2888645868251123     
 Born           1   2.9149982361778893E-002
 Born           2   5.9924826256135422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4718581955373962     
 Born           1   2.8062033367372761E-002
 Born           2   5.5929189065456487E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9503133567217432     
 Born           1   2.8062033367360423E-002
 Born           2   5.5929189063466664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1470120381011495     
 Born           1   2.8062033367349987E-002
 Born           2   5.5929189079294952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4784554612202552     
 Born           1   2.9149982361775972E-002
 Born           2   5.9924826258422912E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.59887594124098     
 Born           1   2.2055530950157509E-002
 Born           2   3.4284741949580637E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2985165704983430     
 Born           1   2.9149982361777491E-002
 Born           2   5.9924826255351909E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4718581955372461     
 Born           1   2.8062033367359941E-002
 Born           2   5.5929189071243544E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1470120381019107     
 Born           1   2.8062033367361242E-002
 Born           2   5.5929189064127180E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9503133567217912     
 Born           1   2.8062033367380137E-002
 Born           2   5.5929189060331849E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4784554612204861     
 Born           1   2.9149982361777824E-002
 Born           2   5.9924826254544341E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2887662659179107     
 Born           1   2.8062033367361534E-002
 Born           2   5.5929189067010291E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9503133567178530     
 Born           1   2.8062033367360593E-002
 Born           2   5.5929189066941254E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2888645868251123     
 Born           1   2.9149982361778893E-002
 Born           2   5.9924826256135422E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4718581955373962     
 Born           1   2.8062033367372761E-002
 Born           2   5.5929189065456487E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9503133567217432     
 Born           1   2.8062033367360423E-002
 Born           2   5.5929189063466664E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1470120381011495     
 Born           1   2.8062033367349987E-002
 Born           2   5.5929189079294952E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4784554612202552     
 Born           1   2.9149982361775972E-002
 Born           2   5.9924826258422912E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.654108370926746     
 Born           1   2.1633364312709378E-002
 Born           2   3.3766150422979907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0699697715231409     
 Born           1   2.8636870827848757E-002
 Born           2   5.9118866649210809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4116920736722385     
 Born           1   2.7565603693024854E-002
 Born           2   5.5172355294941416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0947929675023436     
 Born           1   2.7565603693009526E-002
 Born           2   5.5172355293858956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8298657000387779     
 Born           1   2.7565603693029166E-002
 Born           2   5.5172355295246599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4181739374635560     
 Born           1   2.8636870827851890E-002
 Born           2   5.9118866650326128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1844219073846727     
 Born           1   2.7565603693003191E-002
 Born           2   5.5172355292661150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8298657000349330     
 Born           1   2.7565603693007628E-002
 Born           2   5.5172355296240616E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1845186354761337     
 Born           1   2.8636870827853565E-002
 Born           2   5.9118866652033604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4116920736723921     
 Born           1   2.7565603693027029E-002
 Born           2   5.5172355300397691E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8298657000387406     
 Born           1   2.7565603693016198E-002
 Born           2   5.5172355291413870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0947929675016002     
 Born           1   2.7565603693024562E-002
 Born           2   5.5172355302425508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4181739374633411     
 Born           1   2.8636870827844538E-002
 Born           2   5.9118866659317044E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   589.80708805776260     
 Born           1   2.1633364312709378E-002
 Born           2   3.3766150422979907E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0699697715231409     
 Born           1   2.8636870827848757E-002
 Born           2   5.9118866649210809E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4116920736722385     
 Born           1   2.7565603693024854E-002
 Born           2   5.5172355294941416E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0947929675023436     
 Born           1   2.7565603693009526E-002
 Born           2   5.5172355293858956E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8298657000387779     
 Born           1   2.7565603693029166E-002
 Born           2   5.5172355295246599E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4181739374635560     
 Born           1   2.8636870827851890E-002
 Born           2   5.9118866650326128E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1844219073846727     
 Born           1   2.7565603693003191E-002
 Born           2   5.5172355292661150E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8298657000349330     
 Born           1   2.7565603693007628E-002
 Born           2   5.5172355296240616E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1845186354761337     
 Born           1   2.8636870827853565E-002
 Born           2   5.9118866652033604E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4116920736723921     
 Born           1   2.7565603693027029E-002
 Born           2   5.5172355300397691E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8298657000387406     
 Born           1   2.7565603693016198E-002
 Born           2   5.5172355291413870E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0947929675016002     
 Born           1   2.7565603693024562E-002
 Born           2   5.5172355302425508E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4181739374633411     
 Born           1   2.8636870827844538E-002
 Born           2   5.9118866659317044E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.748379966009370     
 Born           1   2.1386441438630711E-002
 Born           2   3.3457887023987338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9336550670669741     
 Born           1   2.8334598467554952E-002
 Born           2   5.8634350268381365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3769547922939900     
 Born           1   2.7273256256765431E-002
 Born           2   5.4717604256901397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0646425627791154     
 Born           1   2.7273256256742338E-002
 Born           2   5.4717604255894031E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7603229249473653     
 Born           1   2.7273256256761212E-002
 Born           2   5.4717604258248742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3833684499906185     
 Born           1   2.8334598467556357E-002
 Born           2   5.8634350264279537E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1241764297264787     
 Born           1   2.7273256256743001E-002
 Born           2   5.4717604257590245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7603229249435453     
 Born           1   2.7273256256747487E-002
 Born           2   5.4717604253442304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1242722103013181     
 Born           1   2.8334598467558404E-002
 Born           2   5.8634350262852388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3769547922941379     
 Born           1   2.7273256256773362E-002
 Born           2   5.4717604246850917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7603229249473200     
 Born           1   2.7273256256741957E-002
 Born           2   5.4717604257061777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0646425627783729     
 Born           1   2.7273256256763297E-002
 Born           2   5.4717604248962862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3833684499904026     
 Born           1   2.8334598467561239E-002
 Born           2   5.8634350264853039E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.28796506810431     
 Born           1   2.1386441438630711E-002
 Born           2   3.3457887023987338E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9336550670669741     
 Born           1   2.8334598467554952E-002
 Born           2   5.8634350268381365E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3769547922939900     
 Born           1   2.7273256256765431E-002
 Born           2   5.4717604256901397E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0646425627791154     
 Born           1   2.7273256256742338E-002
 Born           2   5.4717604255894031E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7603229249473653     
 Born           1   2.7273256256761212E-002
 Born           2   5.4717604258248742E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3833684499906185     
 Born           1   2.8334598467556357E-002
 Born           2   5.8634350264279537E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1241764297264787     
 Born           1   2.7273256256743001E-002
 Born           2   5.4717604257590245E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7603229249435453     
 Born           1   2.7273256256747487E-002
 Born           2   5.4717604253442304E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1242722103013181     
 Born           1   2.8334598467558404E-002
 Born           2   5.8634350262852388E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3769547922941379     
 Born           1   2.7273256256773362E-002
 Born           2   5.4717604246850917E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7603229249473200     
 Born           1   2.7273256256741957E-002
 Born           2   5.4717604257061777E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0646425627783729     
 Born           1   2.7273256256763297E-002
 Born           2   5.4717604248962862E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3833684499904026     
 Born           1   2.8334598467561239E-002
 Born           2   5.8634350264853039E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.437936666821699     
 Born           1   2.0397600934714887E-002
 Born           2   3.2194526944396860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3759254040723690     
 Born           1   2.7110918886211418E-002
 Born           2   5.6616150371119271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2404689969660105     
 Born           1   2.6090325277944748E-002
 Born           2   5.2824714943227376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9461705306739390     
 Born           1   2.6090325277920021E-002
 Born           2   5.2824714946607526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4870737875895701     
 Born           1   2.6090325277935478E-002
 Born           2   5.2824714949074797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2466051318289875     
 Born           1   2.7110918886211033E-002
 Born           2   5.6616150371220678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8874569251124877     
 Born           1   2.6090325277923678E-002
 Born           2   5.2824714943913521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4870737875859712     
 Born           1   2.6090325277925160E-002
 Born           2   5.2824714943945484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8875488142838051     
 Born           1   2.7110918886210981E-002
 Born           2   5.6616150372664002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2404689969661389     
 Born           1   2.6090325277940751E-002
 Born           2   5.2824714946658497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4870737875895337     
 Born           1   2.6090325277918450E-002
 Born           2   5.2824714950865425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9461705306732244     
 Born           1   2.6090325277939044E-002
 Born           2   5.2824714952279021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2466051318287827     
 Born           1   2.7110918886216251E-002
 Born           2   5.6616150365216942E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.00467896534076     
 Born           1   2.0397600934714887E-002
 Born           2   3.2194526944396860E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.3759254040723690     
 Born           1   2.7110918886211418E-002
 Born           2   5.6616150371119271E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2404689969660105     
 Born           1   2.6090325277944748E-002
 Born           2   5.2824714943227376E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9461705306739390     
 Born           1   2.6090325277920021E-002
 Born           2   5.2824714946607526E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4870737875895701     
 Born           1   2.6090325277935478E-002
 Born           2   5.2824714949074797E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2466051318289875     
 Born           1   2.7110918886211033E-002
 Born           2   5.6616150371220678E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8874569251124877     
 Born           1   2.6090325277923678E-002
 Born           2   5.2824714943913521E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4870737875859712     
 Born           1   2.6090325277925160E-002
 Born           2   5.2824714943945484E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8875488142838051     
 Born           1   2.7110918886210981E-002
 Born           2   5.6616150372664002E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2404689969661389     
 Born           1   2.6090325277940751E-002
 Born           2   5.2824714946658497E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4870737875895337     
 Born           1   2.6090325277918450E-002
 Born           2   5.2824714950865425E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9461705306732244     
 Born           1   2.6090325277939044E-002
 Born           2   5.2824714952279021E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2466051318287827     
 Born           1   2.7110918886216251E-002
 Born           2   5.6616150365216942E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.63432375171379     
 Born           1   1.6889826406674410E-002
 Born           2   2.7475945546208490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3908326087384220     
 Born           1   2.2653893810439633E-002
 Born           2   4.8799206231406699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7780152677780070     
 Born           1   2.1786407404019298E-002
 Born           2   4.5503662157752940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5446767462207989     
 Born           1   2.1786407404008779E-002
 Born           2   4.5503662154024517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5611404599077461     
 Born           1   2.1786407404023114E-002
 Born           2   4.5503662157346967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7831256158593562     
 Born           1   2.2653893810438728E-002
 Born           2   4.8799206229023589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0852943085861844     
 Born           1   2.1786407404006277E-002
 Born           2   4.5503662158367106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5611404599048138     
 Born           1   2.1786407404008473E-002
 Born           2   4.5503662154169712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0853715017164287     
 Born           1   2.2653893810439699E-002
 Born           2   4.8799206232041100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7780152677780952     
 Born           1   2.1786407404015030E-002
 Born           2   4.5503662159740729E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5611404599077026     
 Born           1   2.1786407404009066E-002
 Born           2   4.5503662156087300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5446767462201814     
 Born           1   2.1786407404016751E-002
 Born           2   4.5503662161128115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7831256158592084     
 Born           1   2.2653893810436185E-002
 Born           2   4.8799206232037569E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.46207534254683     
 Born           1   1.6889826406674410E-002
 Born           2   2.7475945546208490E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3908326087384220     
 Born           1   2.2653893810439633E-002
 Born           2   4.8799206231406699E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7780152677780070     
 Born           1   2.1786407404019298E-002
 Born           2   4.5503662157752940E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5446767462207989     
 Born           1   2.1786407404008779E-002
 Born           2   4.5503662154024517E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5611404599077461     
 Born           1   2.1786407404023114E-002
 Born           2   4.5503662157346967E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7831256158593562     
 Born           1   2.2653893810438728E-002
 Born           2   4.8799206229023589E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0852943085861844     
 Born           1   2.1786407404006277E-002
 Born           2   4.5503662158367106E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5611404599048138     
 Born           1   2.1786407404008473E-002
 Born           2   4.5503662154169712E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0853715017164287     
 Born           1   2.2653893810439699E-002
 Born           2   4.8799206232041100E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7780152677780952     
 Born           1   2.1786407404015030E-002
 Born           2   4.5503662159740729E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5611404599077026     
 Born           1   2.1786407404009066E-002
 Born           2   4.5503662156087300E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5446767462201814     
 Born           1   2.1786407404016751E-002
 Born           2   4.5503662161128115E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7831256158592084     
 Born           1   2.2653893810436185E-002
 Born           2   4.8799206232037569E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.863954651611934     
 Born           1   1.3566541638694505E-002
 Born           2   2.2798045594933517E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6684964410312038     
 Born           1   1.8328387416572826E-002
 Born           2   4.0811122474994257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3611658222415977     
 Born           1   1.7613574635213843E-002
 Born           2   3.8030805253123838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1826920564084558     
 Born           1   1.7613574635198602E-002
 Born           2   3.8030805257365183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7264226616486607     
 Born           1   1.7613574635213937E-002
 Born           2   3.8030805251729229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3652573608811545     
 Born           1   1.8328387416573985E-002
 Born           2   4.0811122472714268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3621393914651976     
 Born           1   1.7613574635203310E-002
 Born           2   3.8030805254871288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7264226616463647     
 Born           1   1.7613574635198789E-002
 Born           2   3.8030805258995200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3622016697498895     
 Born           1   1.8328387416574866E-002
 Born           2   4.0811122474262583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3611658222416632     
 Born           1   1.7613574635209343E-002
 Born           2   3.8030805253828082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7264226616486322     
 Born           1   1.7613574635202134E-002
 Born           2   3.8030805251398297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1826920564079577     
 Born           1   1.7613574635211602E-002
 Born           2   3.8030805249216638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3652573608810394     
 Born           1   1.8328387416573229E-002
 Born           2   4.0811122472113769E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.16104955753320     
 Born           1   1.3566541638694505E-002
 Born           2   2.2798045594933517E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6684964410312038     
 Born           1   1.8328387416572826E-002
 Born           2   4.0811122474994257E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3611658222415977     
 Born           1   1.7613574635213843E-002
 Born           2   3.8030805253123838E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1826920564084558     
 Born           1   1.7613574635198602E-002
 Born           2   3.8030805257365183E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7264226616486607     
 Born           1   1.7613574635213937E-002
 Born           2   3.8030805251729229E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3652573608811545     
 Born           1   1.8328387416573985E-002
 Born           2   4.0811122472714268E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3621393914651976     
 Born           1   1.7613574635203310E-002
 Born           2   3.8030805254871288E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7264226616463647     
 Born           1   1.7613574635198789E-002
 Born           2   3.8030805258995200E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3622016697498895     
 Born           1   1.8328387416574866E-002
 Born           2   4.0811122474262583E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3611658222416632     
 Born           1   1.7613574635209343E-002
 Born           2   3.8030805253828082E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7264226616486322     
 Born           1   1.7613574635202134E-002
 Born           2   3.8030805251398297E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1826920564079577     
 Born           1   1.7613574635211602E-002
 Born           2   3.8030805249216638E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3652573608810394     
 Born           1   1.8328387416573229E-002
 Born           2   4.0811122472113769E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.683646599752095     
 Born           1   1.3314365080670762E-002
 Born           2   2.2649826448471402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8290938930300547     
 Born           1   1.8050436067462570E-002
 Born           2   4.0671264842258358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2993095293785062     
 Born           1   1.7341178924888862E-002
 Born           2   3.7893020451056225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1290800725063581     
 Born           1   1.7341178924873947E-002
 Born           2   3.7893020458935908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6026746410715171     
 Born           1   1.7341178924885309E-002
 Born           2   3.7893020459688615E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3033656383021941     
 Born           1   1.8050436067455523E-002
 Born           2   4.0671264847066550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2549482516441004     
 Born           1   1.7341178924874561E-002
 Born           2   3.7893020459729171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6026746410692816     
 Born           1   1.7341178924874873E-002
 Born           2   3.7893020460502519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2550103854957468     
 Born           1   1.8050436067460374E-002
 Born           2   4.0671264844168193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2993095293785728     
 Born           1   1.7341178924887193E-002
 Born           2   3.7893020459590678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6026746410715016     
 Born           1   1.7341178924875692E-002
 Born           2   3.7893020460729971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1290800725058572     
 Born           1   1.7341178924886513E-002
 Born           2   3.7893020453656846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3033656383020853     
 Born           1   1.8050436067462983E-002
 Born           2   4.0671264842893558E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.64299447048165     
 Born           1   1.3314365080670762E-002
 Born           2   2.2649826448471402E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8290938930300547     
 Born           1   1.8050436067462570E-002
 Born           2   4.0671264842258358E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2993095293785062     
 Born           1   1.7341178924888862E-002
 Born           2   3.7893020451056225E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1290800725063581     
 Born           1   1.7341178924873947E-002
 Born           2   3.7893020458935908E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6026746410715171     
 Born           1   1.7341178924885309E-002
 Born           2   3.7893020459688615E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3033656383021941     
 Born           1   1.8050436067455523E-002
 Born           2   4.0671264847066550E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2549482516441004     
 Born           1   1.7341178924874561E-002
 Born           2   3.7893020459729171E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6026746410692816     
 Born           1   1.7341178924874873E-002
 Born           2   3.7893020460502519E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2550103854957468     
 Born           1   1.8050436067460374E-002
 Born           2   4.0671264844168193E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2993095293785728     
 Born           1   1.7341178924887193E-002
 Born           2   3.7893020459590678E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6026746410715016     
 Born           1   1.7341178924875692E-002
 Born           2   3.7893020460729971E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1290800725058572     
 Born           1   1.7341178924886513E-002
 Born           2   3.7893020453656846E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3033656383020853     
 Born           1   1.8050436067462983E-002
 Born           2   4.0671264842893558E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.250577980883989     
 Born           1   1.4242909003514045E-002
 Born           2   2.4429712173661697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9463046596874403     
 Born           1   1.9389616405183944E-002
 Born           2   4.4006936106885474E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3472932805051423     
 Born           1   1.8623369308770069E-002
 Born           2   4.0997373791300362E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1709930142944536     
 Born           1   1.8623369308752812E-002
 Born           2   4.0997373793612661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6990346783578207     
 Born           1   1.8623369308765694E-002
 Born           2   4.0997373789306393E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3517418647516624     
 Born           1   1.9389616405185387E-002
 Born           2   4.4006936106633525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3384712730022290     
 Born           1   1.8623369308751376E-002
 Born           2   4.0997373788835998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6990346783554200     
 Born           1   1.8623369308754311E-002
 Born           2   4.0997373793371968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3385400390936457     
 Born           1   1.9389616405186404E-002
 Born           2   4.4006936106818931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3472932805052078     
 Born           1   1.8623369308766607E-002
 Born           2   4.0997373792651793E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6990346783577972     
 Born           1   1.8623369308758107E-002
 Born           2   4.0997373790538961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1709930142938867     
 Born           1   1.8623369308769819E-002
 Born           2   4.0997373788613919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3517418647515480     
 Born           1   1.9389616405186022E-002
 Born           2   4.4006936104281945E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.51425836645825     
 Born           1   1.4242909003514045E-002
 Born           2   2.4429712173661697E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9463046596874403     
 Born           1   1.9389616405183944E-002
 Born           2   4.4006936106885474E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3472932805051423     
 Born           1   1.8623369308770069E-002
 Born           2   4.0997373791300362E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1709930142944536     
 Born           1   1.8623369308752812E-002
 Born           2   4.0997373793612661E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6990346783578207     
 Born           1   1.8623369308765694E-002
 Born           2   4.0997373789306393E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3517418647516624     
 Born           1   1.9389616405185387E-002
 Born           2   4.4006936106633525E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3384712730022290     
 Born           1   1.8623369308751376E-002
 Born           2   4.0997373788835998E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6990346783554200     
 Born           1   1.8623369308754311E-002
 Born           2   4.0997373793371968E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3385400390936457     
 Born           1   1.9389616405186404E-002
 Born           2   4.4006936106818931E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3472932805052078     
 Born           1   1.8623369308766607E-002
 Born           2   4.0997373792651793E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6990346783577972     
 Born           1   1.8623369308758107E-002
 Born           2   4.0997373790538961E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1709930142938867     
 Born           1   1.8623369308769819E-002
 Born           2   4.0997373788613919E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3517418647515480     
 Born           1   1.9389616405186022E-002
 Born           2   4.4006936104281945E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.699867085933803     
 Born           1   1.5239642743148893E-002
 Born           2   2.6325110689032490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2606426294479780     
 Born           1   2.0835844994203340E-002
 Born           2   4.7583751813112099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4012701689404030     
 Born           1   2.0008389364311790E-002
 Born           2   4.4326474321521840E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2181288462468707     
 Born           1   2.0008389364293704E-002
 Born           2   4.4326474323646877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8074165330710428     
 Born           1   2.0008389364300799E-002
 Born           2   4.4326474329447941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4061467461222301     
 Born           1   2.0835844994195513E-002
 Born           2   4.7583751817422440E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4324126625944200     
 Born           1   2.0008389364285194E-002
 Born           2   4.4326474329512824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8074165330684728     
 Born           1   2.0008389364290981E-002
 Born           2   4.4326474331689902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4324886475110725     
 Born           1   2.0835844994205665E-002
 Born           2   4.7583751808787400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4012701689404718     
 Born           1   2.0008389364305868E-002
 Born           2   4.4326474327491640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8074165330710192     
 Born           1   2.0008389364289059E-002
 Born           2   4.4326474325361109E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2181288462462412     
 Born           1   2.0008389364303398E-002
 Born           2   4.4326474325344175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4061467461221213     
 Born           1   2.0835844994202577E-002
 Born           2   4.7583751814554176E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.38237291859735     
 Born           1   1.5239642743148893E-002
 Born           2   2.6325110689032490E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2606426294479780     
 Born           1   2.0835844994203340E-002
 Born           2   4.7583751813112099E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4012701689404030     
 Born           1   2.0008389364311790E-002
 Born           2   4.4326474321521840E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2181288462468707     
 Born           1   2.0008389364293704E-002
 Born           2   4.4326474323646877E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8074165330710428     
 Born           1   2.0008389364300799E-002
 Born           2   4.4326474329447941E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4061467461222301     
 Born           1   2.0835844994195513E-002
 Born           2   4.7583751817422440E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4324126625944200     
 Born           1   2.0008389364285194E-002
 Born           2   4.4326474329512824E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8074165330684728     
 Born           1   2.0008389364290981E-002
 Born           2   4.4326474331689902E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4324886475110725     
 Born           1   2.0835844994205665E-002
 Born           2   4.7583751808787400E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4012701689404718     
 Born           1   2.0008389364305868E-002
 Born           2   4.4326474327491640E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8074165330710192     
 Born           1   2.0008389364289059E-002
 Born           2   4.4326474325361109E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2181288462462412     
 Born           1   2.0008389364303398E-002
 Born           2   4.4326474325344175E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4061467461221213     
 Born           1   2.0835844994202577E-002
 Born           2   4.7583751814554176E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.908020980337149     
 Born           1   1.6256106302125782E-002
 Born           2   2.8245076226067248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7318182327213858     
 Born           1   2.2321811372176141E-002
 Born           2   5.1236971122275425E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4588306816656205     
 Born           1   2.1431763532775382E-002
 Born           2   4.7726976554048777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2683818310807142     
 Born           1   2.1431763532762743E-002
 Born           2   4.7726976550621282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9229802619890779     
 Born           1   2.1431763532776579E-002
 Born           2   4.7726976556321414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4641498568819002     
 Born           1   2.2321811372173851E-002
 Born           2   5.1236971119640881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5325770995577819     
 Born           1   2.1431763532760034E-002
 Born           2   4.7726976554688972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9229802619863210     
 Born           1   2.1431763532761328E-002
 Born           2   4.7726976558001379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5326605351267282     
 Born           1   2.2321811372173848E-002
 Born           2   5.1236971119000877E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4588306816656822     
 Born           1   2.1431763532780149E-002
 Born           2   4.7726976551250153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9229802619890508     
 Born           1   2.1431763532763576E-002
 Born           2   4.7726976549998489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2683818310800068     
 Born           1   2.1431763532776392E-002
 Born           2   4.7726976554412507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4641498568817799     
 Born           1   2.2321811372174625E-002
 Born           2   5.1236971118429306E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.85128932657267     
 Born           1   1.6256106302125782E-002
 Born           2   2.8245076226067248E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7318182327213858     
 Born           1   2.2321811372176141E-002
 Born           2   5.1236971122275425E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4588306816656205     
 Born           1   2.1431763532775382E-002
 Born           2   4.7726976554048777E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2683818310807142     
 Born           1   2.1431763532762743E-002
 Born           2   4.7726976550621282E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9229802619890779     
 Born           1   2.1431763532776579E-002
 Born           2   4.7726976556321414E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4641498568819002     
 Born           1   2.2321811372173851E-002
 Born           2   5.1236971119640881E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5325770995577819     
 Born           1   2.1431763532760034E-002
 Born           2   4.7726976554688972E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9229802619863210     
 Born           1   2.1431763532761328E-002
 Born           2   4.7726976558001379E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5326605351267282     
 Born           1   2.2321811372173848E-002
 Born           2   5.1236971119000877E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4588306816656822     
 Born           1   2.1431763532780149E-002
 Born           2   4.7726976551250153E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9229802619890508     
 Born           1   2.1431763532763576E-002
 Born           2   4.7726976549998489E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2683818310800068     
 Born           1   2.1431763532776392E-002
 Born           2   4.7726976554412507E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4641498568817799     
 Born           1   2.2321811372174625E-002
 Born           2   5.1236971118429306E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.524585954920383     
 Born           1   1.7206704834925198E-002
 Born           2   3.0030910412662137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.243182303479458     
 Born           1   2.3723574081725315E-002
 Born           2   5.4666588939438045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5149332592908273     
 Born           1   2.2774713840141077E-002
 Born           2   5.0919574789524413E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3173508202206479     
 Born           1   2.2774713840125603E-002
 Born           2   5.0919574791480950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356043783029625     
 Born           1   2.2774713840140091E-002
 Born           2   5.0919574792792286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5206712828143834     
 Born           1   2.3723574081726085E-002
 Born           2   5.4666588940829896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6301918999657787     
 Born           1   2.2774713840127261E-002
 Born           2   5.0919574787986919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356043783000461     
 Born           1   2.2774713840125662E-002
 Born           2   5.0919574789503535E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6302823726889542     
 Born           1   2.3723574081717696E-002
 Born           2   5.4666588943570841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5149332592908784     
 Born           1   2.2774713840137711E-002
 Born           2   5.0919574794765195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0356043783029292     
 Born           1   2.2774713840120957E-002
 Born           2   5.0919574789850791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3173508202198723     
 Born           1   2.2774713840145868E-002
 Born           2   5.0919574792434574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5206712828142510     
 Born           1   2.3723574081729759E-002
 Born           2   5.4666588937971885E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.57263932924195     
 Born           1   1.7206704834925198E-002
 Born           2   3.0030910412662137E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.243182303479458     
 Born           1   2.3723574081725315E-002
 Born           2   5.4666588939438045E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5149332592908273     
 Born           1   2.2774713840141077E-002
 Born           2   5.0919574789524413E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3173508202206479     
 Born           1   2.2774713840125603E-002
 Born           2   5.0919574791480950E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0356043783029625     
 Born           1   2.2774713840140091E-002
 Born           2   5.0919574792792286E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5206712828143834     
 Born           1   2.3723574081726085E-002
 Born           2   5.4666588940829896E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6301918999657787     
 Born           1   2.2774713840127261E-002
 Born           2   5.0919574787986919E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0356043783000461     
 Born           1   2.2774713840125662E-002
 Born           2   5.0919574789503535E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6302823726889542     
 Born           1   2.3723574081717696E-002
 Born           2   5.4666588943570841E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5149332592908784     
 Born           1   2.2774713840137711E-002
 Born           2   5.0919574794765195E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0356043783029292     
 Born           1   2.2774713840120957E-002
 Born           2   5.0919574789850791E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3173508202198723     
 Born           1   2.2774713840145868E-002
 Born           2   5.0919574792434574E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5206712828142510     
 Born           1   2.3723574081729759E-002
 Born           2   5.4666588937971885E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.809642796987831     
 Born           1   1.7969044983462586E-002
 Born           2   3.1457059875585434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.580823758494189     
 Born           1   2.4858167343453693E-002
 Born           2   5.7432110449253810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5616380225268793     
 Born           1   2.3861854282174716E-002
 Born           2   5.3494121534484685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3581083492532893     
 Born           1   2.3861854282169994E-002
 Born           2   5.3494121525718043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1293530161271312     
 Born           1   2.3861854282181554E-002
 Born           2   5.3494121533623551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5677150593136691     
 Born           1   2.4858167343448780E-002
 Born           2   5.7432110455373900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7114454132434260     
 Born           1   2.3861854282164356E-002
 Born           2   5.3494121528161767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1293530161240715     
 Born           1   2.3861854282170036E-002
 Born           2   5.3494121524795089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7115415708860087     
 Born           1   2.4858167343448249E-002
 Born           2   5.7432110452659072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5616380225269300     
 Born           1   2.3861854282186162E-002
 Born           2   5.3494121526974756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1293530161270966     
 Born           1   2.3861854282157487E-002
 Born           2   5.3494121532625218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3581083492524599     
 Born           1   2.3861854282175184E-002
 Born           2   5.3494121530269585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5677150593135198     
 Born           1   2.4858167343448149E-002
 Born           2   5.7432110457157555E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.64646808270203     
 Born           1   1.7969044983462586E-002
 Born           2   3.1457059875585434E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.580823758494189     
 Born           1   2.4858167343453693E-002
 Born           2   5.7432110449253810E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5616380225268793     
 Born           1   2.3861854282174716E-002
 Born           2   5.3494121534484685E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3581083492532893     
 Born           1   2.3861854282169994E-002
 Born           2   5.3494121525718043E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1293530161271312     
 Born           1   2.3861854282181554E-002
 Born           2   5.3494121533623551E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5677150593136691     
 Born           1   2.4858167343448780E-002
 Born           2   5.7432110455373900E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7114454132434260     
 Born           1   2.3861854282164356E-002
 Born           2   5.3494121528161767E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1293530161240715     
 Born           1   2.3861854282170036E-002
 Born           2   5.3494121524795089E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7115415708860087     
 Born           1   2.4858167343448249E-002
 Born           2   5.7432110452659072E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5616380225269300     
 Born           1   2.3861854282186162E-002
 Born           2   5.3494121526974756E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1293530161270966     
 Born           1   2.3861854282157487E-002
 Born           2   5.3494121532625218E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3581083492524599     
 Born           1   2.3861854282175184E-002
 Born           2   5.3494121530269585E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5677150593135198     
 Born           1   2.4858167343448149E-002
 Born           2   5.7432110457157555E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.661262326925240     
 Born           1   1.8408131195944213E-002
 Born           2   3.2275615685863673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.466232292999043     
 Born           1   2.5518497230849348E-002
 Born           2   5.9036485113528085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5895941585480915     
 Born           1   2.4494641239364578E-002
 Born           2   5.4987774947949575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3824988394554689     
 Born           1   2.4494641239351359E-002
 Born           2   5.4987774955518594E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1854617458309331     
 Born           1   2.4494641239366215E-002
 Born           2   5.4987774955229796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5958675950193320     
 Born           1   2.5518497230847360E-002
 Born           2   5.9036485110390933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7600748973543685     
 Born           1   2.4494641239345593E-002
 Born           2   5.4987774954891613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1854617458277970     
 Born           1   2.4494641239348566E-002
 Born           2   5.4987774958863568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7601743409452189     
 Born           1   2.5518497230840220E-002
 Born           2   5.9036485113594994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5895941585481348     
 Born           1   2.4494641239375413E-002
 Born           2   5.4987774951303561E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1854617458308834     
 Born           1   2.4494641239347702E-002
 Born           2   5.4987774955724287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3824988394546143     
 Born           1   2.4494641239365303E-002
 Born           2   5.4987774950477176E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5958675950192067     
 Born           1   2.5518497230843668E-002
 Born           2   5.9036485116194301E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.18589069317022     
 Born           1   1.8408131195944213E-002
 Born           2   3.2275615685863673E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.466232292999043     
 Born           1   2.5518497230849348E-002
 Born           2   5.9036485113528085E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5895941585480915     
 Born           1   2.4494641239364578E-002
 Born           2   5.4987774947949575E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3824988394554689     
 Born           1   2.4494641239351359E-002
 Born           2   5.4987774955518594E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1854617458309331     
 Born           1   2.4494641239366215E-002
 Born           2   5.4987774955229796E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5958675950193320     
 Born           1   2.5518497230847360E-002
 Born           2   5.9036485110390933E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7600748973543685     
 Born           1   2.4494641239345593E-002
 Born           2   5.4987774954891613E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1854617458277970     
 Born           1   2.4494641239348566E-002
 Born           2   5.4987774958863568E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7601743409452189     
 Born           1   2.5518497230840220E-002
 Born           2   5.9036485113594994E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5895941585481348     
 Born           1   2.4494641239375413E-002
 Born           2   5.4987774951303561E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1854617458308834     
 Born           1   2.4494641239347702E-002
 Born           2   5.4987774955724287E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3824988394546143     
 Born           1   2.4494641239365303E-002
 Born           2   5.4987774950477176E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5958675950192067     
 Born           1   2.5518497230843668E-002
 Born           2   5.9036485116194301E-005
 end RHOVAL
10.11.2023 12:15:54:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:54:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71294559
          p =  0.74894250
          d =  9.54803815
          ns   9.54803815
          -------------------
          TOT 11.00645988
   ==========================
      2   s =  0.70988074
          p =  0.70545977
          d =  9.54077145
          ns   9.54077145
          -------------------
          TOT 10.95241770
   ==========================
      3   s =  0.70987370
          p =  0.70545562
          d =  9.54077105
          ns   9.54077105
          -------------------
          TOT 10.95240646
   ==========================
      4   s =  0.70987370
          p =  0.70545562
          d =  9.54077105
          ns   9.54077105
          -------------------
          TOT 10.95240646
   ==========================
      5   s =  0.70987370
          p =  0.70545562
          d =  9.54077105
          ns   9.54077105
          -------------------
          TOT 10.95240646
   ==========================
      6   s =  0.70988074
          p =  0.70545977
          d =  9.54077145
          ns   9.54077145
          -------------------
          TOT 10.95241770
   ==========================
      7   s =  0.70987370
          p =  0.70545562
          d =  9.54077105
          ns   9.54077105
          -------------------
          TOT 10.95240646
   ==========================
      8   s =  0.70987370
          p =  0.70545562
          d =  9.54077105
          ns   9.54077105
          -------------------
          TOT 10.95240646
   ==========================
      9   s =  0.70988074
          p =  0.70545977
          d =  9.54077145
          ns   9.54077145
          -------------------
          TOT 10.95241770
   ==========================
     10   s =  0.70987370
          p =  0.70545562
          d =  9.54077105
          ns   9.54077105
          -------------------
          TOT 10.95240646
   ==========================
     11   s =  0.70987370
          p =  0.70545562
          d =  9.54077105
          ns   9.54077105
          -------------------
          TOT 10.95240646
   ==========================
     12   s =  0.70987370
          p =  0.70545562
          d =  9.54077105
          ns   9.54077105
          -------------------
          TOT 10.95240646
   ==========================
     13   s =  0.70988074
          p =  0.70545977
          d =  9.54077145
          ns   9.54077145
          -------------------
          TOT 10.95241770

############################################

10.11.2023 12:15:54:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:15:54:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:15:54:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:54:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006460
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =     0.006460

  Atom    2 charge in wigner seitz cell =   28.952418
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047582

  Atom    3 charge in wigner seitz cell =   28.952406
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047594

  Atom    4 charge in wigner seitz cell =   28.952406
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047594

  Atom    5 charge in wigner seitz cell =   28.952406
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047594

  Atom    6 charge in wigner seitz cell =   28.952418
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047582

  Atom    7 charge in wigner seitz cell =   28.952406
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047594

  Atom    8 charge in wigner seitz cell =   28.952406
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047594

  Atom    9 charge in wigner seitz cell =   28.952418
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047582

  Atom   10 charge in wigner seitz cell =   28.952406
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047594

  Atom   11 charge in wigner seitz cell =   28.952406
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047594

  Atom   12 charge in wigner seitz cell =   28.952406
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047594

  Atom   13 charge in wigner seitz cell =   28.952418
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.047582

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:15:54:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:54:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:54:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:54:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:15:54:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:54:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:54:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:54:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:15:55:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:55:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:55:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:55:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:55:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:55:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  4.0388D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.5267D-02
      rms-error for atom  2 :v+ + v- =  3.7615D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.5429D-02
      rms-error for atom  3 :v+ + v- =  3.7607D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.5430D-02
      rms-error for atom  4 :v+ + v- =  3.7607D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.5430D-02
      rms-error for atom  5 :v+ + v- =  3.7607D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.5430D-02
      rms-error for atom  6 :v+ + v- =  3.7615D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.5429D-02
      rms-error for atom  7 :v+ + v- =  3.7607D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.5430D-02
      rms-error for atom  8 :v+ + v- =  3.7607D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.5430D-02
      rms-error for atom  9 :v+ + v- =  3.7615D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.5429D-02
      rms-error for atom 10 :v+ + v- =  3.7607D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.5430D-02
      rms-error for atom 11 :v+ + v- =  3.7607D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.5430D-02
      rms-error for atom 12 :v+ + v- =  3.7607D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.5430D-02
      rms-error for atom 13 :v+ + v- =  3.7615D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.5429D-02
      ITERATION  16 average rms-error : v+ + v- =  1.5875D-02
10.11.2023 12:15:55:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:55:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   3.3987577806609024E-017
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.5055750565703599E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   5.5114841930850344E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.9638868779631231E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.6899683541344406E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   8.2972394115683032E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.6264229786625143E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.9785034159538737E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   4.4491912010827307E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.2663099992127451E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   7.2321884144088423E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.4869926187404854E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   6.4301226398641393E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   3.9884419957205249E-018
 cutting pot. ispin           1 iatom           1 ilm          16 rms   6.3725547101171712E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.6107471932920063E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.9041351861947850E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.2028182778723912E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   7.2168811352310389E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   1.4792777426855878E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3642353707862332E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   2.2197588373076736E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   2.6237006670731637E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5373899487296367E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.0511357675734636E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2308807247523084E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   8.3839979215040519E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.0041541091574341E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2134643786963451E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   9.7726349576117331E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6295577162980002E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   3.8031490901607767E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6295577162967659E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   1.6906981620310724E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2134643787023548E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7415973922974649E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   1.7327614398092224E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5390198390966518E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   6.6340034202116684E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   4.1335283284607058E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   4.7804981978957228E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   9.6569645930526333E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   5.2609328686266883E-017
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.1266877638849919E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   6.3128094297647295E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1156674318399258E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5367120093952951E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3959443076615399E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.8545372324957507E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   3.4702182810119150E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   3.7552598580977216E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7629926782890068E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.0193696444637708E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0535593385804075E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7918921781967472E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.4993232092420288E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   8.0423040757424709E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.3435418506404616E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.1871051137778375E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4412932502416816E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4954319465853173E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4398273864944287E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   5.2884203333243044E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.1627036666806896E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5367120089757463E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1156674318396938E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   6.0587808151191466E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3959443076611387E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7918921781961211E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.7577474059107551E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.0193696444632775E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7629926782872786E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.7035727274529565E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0535593385845692E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   5.4953221380757705E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.4351221396093932E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4398273864902152E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   1.5667949180969920E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4412932511319824E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   3.0352530490627631E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4954319465852763E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   6.7179895746371390E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   1.8410927604147831E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.2126116805879256E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   4.4993648839249604E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1156674318397876E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5367120093953027E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3959443076610335E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   1.7058517644202315E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   5.7465402081603608E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.7919882063425630E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7629926782891147E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.0193696444641194E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0535593385804297E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7918921781967012E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.0417208833447468E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   5.5491725408416864E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   4.0552422789112433E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.5604552763820727E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4412932502415339E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4954319465851896E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4398273864944138E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   5.6396445204765760E-017
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5373899487295537E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   4.7997761933221854E-017
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2308807247515516E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   9.0702167178263466E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   1.9262924556657257E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2134643786963613E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.8496933851165783E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6295577162979417E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   7.7755717857635961E-018
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6295577162961495E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   6.2782710926654678E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2134643787019412E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7624075627105527E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   1.6283365983466485E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5390198390966331E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.5391741127352353E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   3.7314025195236006E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.6308048642134139E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   1.0567444534989265E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   8.1867659022889558E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   6.7555474535731483E-018
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5367120089759122E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1156674318395507E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   8.2231995011707971E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3959443076610476E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7918921781962962E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   8.9061011347593414E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.0193696444635930E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7629926782873317E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.7441793127352417E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0535593385844716E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.4429604757675339E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.8651099331752857E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4398273864902030E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   1.7553757691956770E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4412932511318658E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   5.7636549320174756E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4954319465852471E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   9.4288539130731474E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   5.1702590095494895E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   1.0257345938553917E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5367120089757967E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1156674318393230E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   5.5123292940731258E-017
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3959443076617155E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7918921781961113E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.9315611733194670E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.0193696444635957E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7629926782876678E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   4.2615652568103899E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0535593385849367E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   5.3216227795714020E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   3.1908579020808207E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4398273864901938E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   1.2642286122757678E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4412932511319641E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   3.9030259355174700E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4954319465854246E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   6.4621989918797947E-018
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.3232902986485693E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5373899487294686E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.1080882440146727E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2308807247519657E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.0467818739154098E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.8668312419477288E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2134643786962193E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.8601556381390993E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6295577162977785E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   2.0163563766173494E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6295577162967447E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   5.9126205404484797E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2134643787026654E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7497976766682398E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.1861139456391237E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5390198390966499E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   4.6040888351285600E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   4.7591962545365287E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   7.0091099424256322E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.1471755158759248E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.7532651356114331E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   2.3204721376767192E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1552284429358434E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1156674318399041E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5367120093950479E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3959443076594799E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.9382094251094046E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   5.5685093835219741E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   5.0808605748228034E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7629926782886984E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.0193696444642977E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0535593385799895E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7918921781969147E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.7595603219047047E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.2348676751696877E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   2.6861515432527799E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   5.0352574309909553E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4412932502414641E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4954319465847982E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4398273864943997E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   1.2539801584813664E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.8058198114257756E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5367120089758807E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1156674318394911E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   5.5085851992691366E-017
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3959443076620646E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7918921781963396E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   7.1208989125407102E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.0193696444636087E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7629926782876857E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   4.3286052532586795E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0535593385849579E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   1.5653644853756552E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.9146313683870993E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4398273864902033E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   1.3476903575138984E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4412932511321044E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   3.0222212409088114E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4954319465854929E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   8.3906384140416431E-018
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.1537408722747752E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   5.3534665116724650E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.8546917313552513E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1156674318410415E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5367120093949259E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3959443076604828E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.6940327628502686E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.8814066308631208E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   1.3140813760392706E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7629926782884550E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.0193696444642262E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0535593385799836E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7918921781969283E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.5709851261691590E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   8.6496954129043783E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.0323141411771286E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.0366799861505560E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4412932502412967E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4954319465850359E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4398273864943702E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   4.2006465749975172E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5373899487293000E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   5.4820993257873207E-017
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2308807247513846E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   4.9364842790597258E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   4.4314354706119882E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2134643786960729E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   4.3427937503722531E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6295577162977688E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   4.4910845866167623E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6295577162962482E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.5440629992419517E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2134643787022464E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7660398889881956E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   5.6786140810772727E-018
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5390198390966036E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   3.0836857032076500E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   3.5565257720780532E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   3.3816131158386527E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   5.2868307902574473E-018
10.11.2023 12:15:55:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:55:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:15:55:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:15:55:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.76871321 p =  -428.83916175

       valence  contribution :  s =    -0.29158918 p =    -0.20807965
                                d =    -1.85520919
                                ns      0.00111031
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.96164268
                                   band energy per atom :   -2.3537677122

     coulomb  contribution :   0   1423.53404933  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00000129
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.53405062

     ex.-cor. contribution :   0   -130.09755502  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00174308
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09581193

     eff. pot. contribution     :  -2703.94301040
     total double counting contribution                 :  -1410.50477171

   Total contribution of atom  1 = -3309.46641439
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.73427867 p =  -428.76944162

       valence  contribution :  s =    -0.27752463 p =    -0.19095390
                                d =    -1.79559794
                                ns      0.00124814
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76654861
                                   band energy per atom :   -2.2628283240

     coulomb  contribution :   0   1422.81734716  1     -0.00010349
                               2      0.00000399  3     -0.00000115
                               4      0.00000239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.81724890

     ex.-cor. contribution :   0   -130.06047505  1     -0.00007170
                               2     -0.00000548  3     -0.00000075
                               4      0.00183171
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05872127

     eff. pot. contribution     :  -2703.40761845
     total double counting contribution                 :  -1410.64909082

   Total contribution of atom  2 = -3309.41563943
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.73428704 p =  -428.76945890

       valence  contribution :  s =    -0.27752039 p =    -0.19095667
                                d =    -1.79560975
                                ns      0.00124804
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76658471
                                   band energy per atom :   -2.2628387720

     coulomb  contribution :   0   1422.81714535  1     -0.00010348
                               2      0.00000399  3     -0.00000114
                               4      0.00000240
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.81704712

     ex.-cor. contribution :   0   -130.06046731  1     -0.00007167
                               2     -0.00000548  3     -0.00000075
                               4      0.00183153
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05871368

     eff. pot. contribution     :  -2703.40737377
     total double counting contribution                 :  -1410.64904033

   Total contribution of atom  3 = -3309.41562504
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.73428704 p =  -428.76945890

       valence  contribution :  s =    -0.27752039 p =    -0.19095667
                                d =    -1.79560975
                                ns      0.00124804
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76658471
                                   band energy per atom :   -2.2628387720

     coulomb  contribution :   0   1422.81714535  1     -0.00010348
                               2      0.00000399  3     -0.00000114
                               4      0.00000240
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.81704712

     ex.-cor. contribution :   0   -130.06046731  1     -0.00007167
                               2     -0.00000548  3     -0.00000075
                               4      0.00183153
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05871368

     eff. pot. contribution     :  -2703.40737377
     total double counting contribution                 :  -1410.64904033

   Total contribution of atom  4 = -3309.41562504
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.73428704 p =  -428.76945890

       valence  contribution :  s =    -0.27752039 p =    -0.19095667
                                d =    -1.79560975
                                ns      0.00124804
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76658471
                                   band energy per atom :   -2.2628387720

     coulomb  contribution :   0   1422.81714535  1     -0.00010348
                               2      0.00000399  3     -0.00000114
                               4      0.00000240
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.81704712

     ex.-cor. contribution :   0   -130.06046731  1     -0.00007167
                               2     -0.00000548  3     -0.00000075
                               4      0.00183153
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05871368

     eff. pot. contribution     :  -2703.40737377
     total double counting contribution                 :  -1410.64904033

   Total contribution of atom  5 = -3309.41562504
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.73427867 p =  -428.76944162

       valence  contribution :  s =    -0.27752463 p =    -0.19095390
                                d =    -1.79559794
                                ns      0.00124814
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76654861
                                   band energy per atom :   -2.2628283240

     coulomb  contribution :   0   1422.81734716  1     -0.00010349
                               2      0.00000399  3     -0.00000115
                               4      0.00000239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.81724890

     ex.-cor. contribution :   0   -130.06047505  1     -0.00007170
                               2     -0.00000548  3     -0.00000075
                               4      0.00183171
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05872127

     eff. pot. contribution     :  -2703.40761845
     total double counting contribution                 :  -1410.64909082

   Total contribution of atom  6 = -3309.41563943
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.73428704 p =  -428.76945890

       valence  contribution :  s =    -0.27752039 p =    -0.19095667
                                d =    -1.79560975
                                ns      0.00124804
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76658471
                                   band energy per atom :   -2.2628387720

     coulomb  contribution :   0   1422.81714535  1     -0.00010348
                               2      0.00000399  3     -0.00000114
                               4      0.00000240
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.81704712

     ex.-cor. contribution :   0   -130.06046731  1     -0.00007167
                               2     -0.00000548  3     -0.00000075
                               4      0.00183153
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05871368

     eff. pot. contribution     :  -2703.40737377
     total double counting contribution                 :  -1410.64904033

   Total contribution of atom  7 = -3309.41562504
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.73428704 p =  -428.76945890

       valence  contribution :  s =    -0.27752039 p =    -0.19095667
                                d =    -1.79560975
                                ns      0.00124804
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76658471
                                   band energy per atom :   -2.2628387720

     coulomb  contribution :   0   1422.81714535  1     -0.00010348
                               2      0.00000399  3     -0.00000114
                               4      0.00000240
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.81704712

     ex.-cor. contribution :   0   -130.06046731  1     -0.00007167
                               2     -0.00000548  3     -0.00000075
                               4      0.00183153
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05871368

     eff. pot. contribution     :  -2703.40737377
     total double counting contribution                 :  -1410.64904033

   Total contribution of atom  8 = -3309.41562504
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.73427867 p =  -428.76944162

       valence  contribution :  s =    -0.27752463 p =    -0.19095390
                                d =    -1.79559794
                                ns      0.00124814
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76654861
                                   band energy per atom :   -2.2628283240

     coulomb  contribution :   0   1422.81734716  1     -0.00010349
                               2      0.00000399  3     -0.00000115
                               4      0.00000239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.81724890

     ex.-cor. contribution :   0   -130.06047505  1     -0.00007170
                               2     -0.00000548  3     -0.00000075
                               4      0.00183171
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05872127

     eff. pot. contribution     :  -2703.40761845
     total double counting contribution                 :  -1410.64909082

   Total contribution of atom  9 = -3309.41563943
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.73428704 p =  -428.76945890

       valence  contribution :  s =    -0.27752039 p =    -0.19095667
                                d =    -1.79560975
                                ns      0.00124804
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76658471
                                   band energy per atom :   -2.2628387720

     coulomb  contribution :   0   1422.81714535  1     -0.00010348
                               2      0.00000399  3     -0.00000114
                               4      0.00000240
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.81704712

     ex.-cor. contribution :   0   -130.06046731  1     -0.00007167
                               2     -0.00000548  3     -0.00000075
                               4      0.00183153
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05871368

     eff. pot. contribution     :  -2703.40737377
     total double counting contribution                 :  -1410.64904033

   Total contribution of atom 10 = -3309.41562504
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.73428704 p =  -428.76945890

       valence  contribution :  s =    -0.27752039 p =    -0.19095667
                                d =    -1.79560975
                                ns      0.00124804
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76658471
                                   band energy per atom :   -2.2628387720

     coulomb  contribution :   0   1422.81714535  1     -0.00010348
                               2      0.00000399  3     -0.00000114
                               4      0.00000240
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.81704712

     ex.-cor. contribution :   0   -130.06046731  1     -0.00007167
                               2     -0.00000548  3     -0.00000075
                               4      0.00183153
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05871368

     eff. pot. contribution     :  -2703.40737377
     total double counting contribution                 :  -1410.64904033

   Total contribution of atom 11 = -3309.41562504
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.73428704 p =  -428.76945890

       valence  contribution :  s =    -0.27752039 p =    -0.19095667
                                d =    -1.79560975
                                ns      0.00124804
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76658471
                                   band energy per atom :   -2.2628387720

     coulomb  contribution :   0   1422.81714535  1     -0.00010348
                               2      0.00000399  3     -0.00000114
                               4      0.00000240
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.81704712

     ex.-cor. contribution :   0   -130.06046731  1     -0.00007167
                               2     -0.00000548  3     -0.00000075
                               4      0.00183153
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05871368

     eff. pot. contribution     :  -2703.40737377
     total double counting contribution                 :  -1410.64904033

   Total contribution of atom 12 = -3309.41562504
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.73427867 p =  -428.76944162

       valence  contribution :  s =    -0.27752463 p =    -0.19095390
                                d =    -1.79559794
                                ns      0.00124814
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.76654861
                                   band energy per atom :   -2.2628283240

     coulomb  contribution :   0   1422.81734716  1     -0.00010349
                               2      0.00000399  3     -0.00000115
                               4      0.00000239
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.81724890

     ex.-cor. contribution :   0   -130.06047505  1     -0.00007170
                               2     -0.00000548  3     -0.00000075
                               4      0.00183171
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05872127

     eff. pot. contribution     :  -2703.40761845
     total double counting contribution                 :  -1410.64909082

   Total contribution of atom 13 = -3309.41563943
                                   sum of band energies :  -29.5077911844
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45397246
                                eV  :  -585354.90425844
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:15:55:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           17
10.11.2023 12:15:55:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.1565901937693     
 Born           1   1.7304400579649735E-002
 Born           2   2.1499903280091904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3619621843495304     
 Born           1   2.1992340843197806E-002
 Born           2   3.5595807087922089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7919807928209766     
 Born           1   2.1261954624767841E-002
 Born           2   3.3388130197389443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7918154566584596     
 Born           1   2.1261954624713444E-002
 Born           2   3.3388130225940945E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5823965854602262     
 Born           1   2.1261954624741789E-002
 Born           2   3.3388130217060868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7919529262282476     
 Born           1   2.1992340843198472E-002
 Born           2   3.5595807087108504E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5837683907157460     
 Born           1   2.1261954624748641E-002
 Born           2   3.3388130211120233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5836030545532989     
 Born           1   2.1261954624732616E-002
 Born           2   3.3388130215042639E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5837683828859106     
 Born           1   2.1992340843197629E-002
 Born           2   3.5595807075822230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7919807928209663     
 Born           1   2.1261954624735062E-002
 Born           2   3.3388130235267516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5823965854601747     
 Born           1   2.1261954624752541E-002
 Born           2   3.3388130210487886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7918154566588234     
 Born           1   2.1261954624765805E-002
 Born           2   3.3388130200204072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7919529262281220     
 Born           1   2.1992340843209689E-002
 Born           2   3.5595807086478128E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.0623148897550     
 Born           1   1.7304400579649735E-002
 Born           2   2.1499903280091904E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7698083267578051     
 Born           1   2.1992340843197806E-002
 Born           2   3.5595807087922089E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7919807928209766     
 Born           1   2.1261954624767841E-002
 Born           2   3.3388130197389443E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7918154566584596     
 Born           1   2.1261954624713444E-002
 Born           2   3.3388130225940945E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5823965854602262     
 Born           1   2.1261954624741789E-002
 Born           2   3.3388130217060868E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7919529262282476     
 Born           1   2.1992340843198472E-002
 Born           2   3.5595807087108504E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5837683907157460     
 Born           1   2.1261954624748641E-002
 Born           2   3.3388130211120233E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5836030545532989     
 Born           1   2.1261954624732616E-002
 Born           2   3.3388130215042639E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5837683828859106     
 Born           1   2.1992340843197629E-002
 Born           2   3.5595807075822230E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7919807928209663     
 Born           1   2.1261954624735062E-002
 Born           2   3.3388130235267516E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5823965854601747     
 Born           1   2.1261954624752541E-002
 Born           2   3.3388130210487886E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7918154566588234     
 Born           1   2.1261954624765805E-002
 Born           2   3.3388130200204072E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7919529262281220     
 Born           1   2.1992340843209689E-002
 Born           2   3.5595807086478128E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.302886125665651     
 Born           1   1.7146669914736686E-002
 Born           2   2.1268954006590391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2899840997617051     
 Born           1   2.1793040822075206E-002
 Born           2   3.5219924066917470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7853392920717530     
 Born           1   2.1069645302494902E-002
 Born           2   3.3035599805282507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7851742604142471     
 Born           1   2.1069645302509241E-002
 Born           2   3.3035599785231062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5691171330967268     
 Born           1   2.1069645302512579E-002
 Born           2   3.3035599790266009E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7853115102519372     
 Born           1   2.1793040822078523E-002
 Born           2   3.5219924062604412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5704857784460415     
 Born           1   2.1069645302483335E-002
 Born           2   3.3035599789576978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5703207467848666     
 Born           1   2.1069645302509404E-002
 Born           2   3.3035599785567781E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5704857706459219     
 Born           1   2.1793040822075067E-002
 Born           2   3.5219924065499598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7853392920717419     
 Born           1   2.1069645302512111E-002
 Born           2   3.3035599781123684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5691171330966771     
 Born           1   2.1069645302496609E-002
 Born           2   3.3035599797481787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7851742604146126     
 Born           1   2.1069645302491551E-002
 Born           2   3.3035599810101027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7853115102518120     
 Born           1   2.1793040822088949E-002
 Born           2   3.5219924048394011E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.0222558695154     
 Born           1   1.7146669914736686E-002
 Born           2   2.1268954006590391E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6941409520318329     
 Born           1   2.1793040822075206E-002
 Born           2   3.5219924066917470E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7853392920717530     
 Born           1   2.1069645302494902E-002
 Born           2   3.3035599805282507E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7851742604142471     
 Born           1   2.1069645302509241E-002
 Born           2   3.3035599785231062E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5691171330967268     
 Born           1   2.1069645302512579E-002
 Born           2   3.3035599790266009E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7853115102519372     
 Born           1   2.1793040822078523E-002
 Born           2   3.5219924062604412E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5704857784460415     
 Born           1   2.1069645302483335E-002
 Born           2   3.3035599789576978E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5703207467848666     
 Born           1   2.1069645302509404E-002
 Born           2   3.3035599785567781E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5704857706459219     
 Born           1   2.1793040822075067E-002
 Born           2   3.5219924065499598E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7853392920717419     
 Born           1   2.1069645302512111E-002
 Born           2   3.3035599781123684E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5691171330966771     
 Born           1   2.1069645302496609E-002
 Born           2   3.3035599797481787E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7851742604146126     
 Born           1   2.1069645302491551E-002
 Born           2   3.3035599810101027E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7853115102518120     
 Born           1   2.1793040822088949E-002
 Born           2   3.5219924048394011E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.952360996449272     
 Born           1   1.6818453198643675E-002
 Born           2   2.0800436984391015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1413176623961272     
 Born           1   2.1376843939326991E-002
 Born           2   3.4448848944880363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7720501742271337     
 Born           1   2.0668199054739562E-002
 Born           2   3.2313189633840200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7718857499322702     
 Born           1   2.0668199054728047E-002
 Born           2   3.2313189614333844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5425459872619003     
 Born           1   2.0668199054744613E-002
 Born           2   3.2313189619648075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7720225578035285     
 Born           1   2.1376843939325593E-002
 Born           2   3.4448848948131831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5439083154110493     
 Born           1   2.0668199054738285E-002
 Born           2   3.2313189608937824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5437438911042278     
 Born           1   2.0668199054738965E-002
 Born           2   3.2313189611970629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5439083076717388     
 Born           1   2.1376843939331220E-002
 Born           2   3.4448848941087336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7720501742271262     
 Born           1   2.0668199054730409E-002
 Born           2   3.2313189613312919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5425459872618541     
 Born           1   2.0668199054746518E-002
 Born           2   3.2313189597237426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7718857499326317     
 Born           1   2.0668199054735031E-002
 Born           2   3.2313189632143071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7720225578034046     
 Born           1   2.1376843939318713E-002
 Born           2   3.4448848929431329E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.4269277893161     
 Born           1   1.6818453198643675E-002
 Born           2   2.0800436984391015E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5379778841670149     
 Born           1   2.1376843939326991E-002
 Born           2   3.4448848944880363E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7720501742271337     
 Born           1   2.0668199054739562E-002
 Born           2   3.2313189633840200E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7718857499322702     
 Born           1   2.0668199054728047E-002
 Born           2   3.2313189614333844E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5425459872619003     
 Born           1   2.0668199054744613E-002
 Born           2   3.2313189619648075E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7720225578035285     
 Born           1   2.1376843939325593E-002
 Born           2   3.4448848948131831E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5439083154110493     
 Born           1   2.0668199054738285E-002
 Born           2   3.2313189608937824E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5437438911042278     
 Born           1   2.0668199054738965E-002
 Born           2   3.2313189611970629E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5439083076717388     
 Born           1   2.1376843939331220E-002
 Born           2   3.4448848941087336E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7720501742271262     
 Born           1   2.0668199054730409E-002
 Born           2   3.2313189613312919E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5425459872618541     
 Born           1   2.0668199054746518E-002
 Born           2   3.2313189597237426E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7718857499326317     
 Born           1   2.0668199054735031E-002
 Born           2   3.2313189632143071E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7720225578034046     
 Born           1   2.1376843939318713E-002
 Born           2   3.4448848929431329E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.747290713641430     
 Born           1   1.6700727038751636E-002
 Born           2   2.0636896644310971E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0905899603740661     
 Born           1   2.1227699152241205E-002
 Born           2   3.4180209348351874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7654434645861592     
 Born           1   2.0524286282112031E-002
 Born           2   3.2061414508262258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7652792787717160     
 Born           1   2.0524286282078145E-002
 Born           2   3.2061414521604105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5293360140168399     
 Born           1   2.0524286282097952E-002
 Born           2   3.2061414516849526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7654159972551278     
 Born           1   2.1227699152231432E-002
 Born           2   3.4180209355453100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5306952836464855     
 Born           1   2.0524286282095985E-002
 Born           2   3.2061414518126892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5305310978168629     
 Born           1   2.0524286282089885E-002
 Born           2   3.2061414522877907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5306952759455701     
 Born           1   2.1227699152237680E-002
 Born           2   3.4180209352293098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7654434645861508     
 Born           1   2.0524286282101480E-002
 Born           2   3.2061414512038988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5293360140167973     
 Born           1   2.0524286282115028E-002
 Born           2   3.2061414512078189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7652792787720739     
 Born           1   2.0524286282112027E-002
 Born           2   3.2061414515672868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7654159972550088     
 Born           1   2.1227699152249254E-002
 Born           2   3.4180209353968556E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.5995824344250     
 Born           1   1.6700727038751636E-002
 Born           2   2.0636896644310971E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4844295697386096     
 Born           1   2.1227699152241205E-002
 Born           2   3.4180209348351874E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7654434645861592     
 Born           1   2.0524286282112031E-002
 Born           2   3.2061414508262258E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7652792787717160     
 Born           1   2.0524286282078145E-002
 Born           2   3.2061414521604105E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5293360140168399     
 Born           1   2.0524286282097952E-002
 Born           2   3.2061414516849526E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7654159972551278     
 Born           1   2.1227699152231432E-002
 Born           2   3.4180209355453100E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5306952836464855     
 Born           1   2.0524286282095985E-002
 Born           2   3.2061414518126892E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5305310978168629     
 Born           1   2.0524286282089885E-002
 Born           2   3.2061414522877907E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5306952759455701     
 Born           1   2.1227699152237680E-002
 Born           2   3.4180209352293098E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7654434645861508     
 Born           1   2.0524286282101480E-002
 Born           2   3.2061414512038988E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5293360140167973     
 Born           1   2.0524286282115028E-002
 Born           2   3.2061414512078189E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7652792787720739     
 Born           1   2.0524286282112027E-002
 Born           2   3.2061414515672868E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7654159972550088     
 Born           1   2.1227699152249254E-002
 Born           2   3.4180209353968556E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7654434645859896     
 Born           1   1.6720491618875989E-002
 Born           2   2.0681240122888499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1048531087349893     
 Born           1   2.1254377323525753E-002
 Born           2   3.4259399447366329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7572285579494222     
 Born           1   2.0549717020670780E-002
 Born           2   3.2134923264882062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7570644821046115     
 Born           1   2.0549717020677542E-002
 Born           2   3.2134923257361948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5129102602242570     
 Born           1   2.0549717020685972E-002
 Born           2   3.2134923248102522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7572014736805266     
 Born           1   2.1254377323531654E-002
 Born           2   3.4259399435992168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5142659633365181     
 Born           1   2.0549717020654126E-002
 Born           2   3.2134923276715167E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5141018874765706     
 Born           1   2.0549717020674520E-002
 Born           2   3.2134923265951363E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5142659557041842     
 Born           1   2.1254377323524181E-002
 Born           2   3.4259399446299000E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7572285579494116     
 Born           1   2.0549717020686694E-002
 Born           2   3.2134923248662886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5129102602242090     
 Born           1   2.0549717020650608E-002
 Born           2   3.2134923276448094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7570644821049686     
 Born           1   2.0549717020670617E-002
 Born           2   3.2134923263226147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7572014736804000     
 Born           1   2.1254377323528188E-002
 Born           2   3.4259399451756718E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.8270900461189     
 Born           1   1.6720491618875989E-002
 Born           2   2.0681240122888499E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4980965348029747     
 Born           1   2.1254377323525753E-002
 Born           2   3.4259399447366329E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7572285579494222     
 Born           1   2.0549717020670780E-002
 Born           2   3.2134923264882062E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7570644821046115     
 Born           1   2.0549717020677542E-002
 Born           2   3.2134923257361948E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5129102602242570     
 Born           1   2.0549717020685972E-002
 Born           2   3.2134923248102522E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7572014736805266     
 Born           1   2.1254377323531654E-002
 Born           2   3.4259399435992168E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5142659633365181     
 Born           1   2.0549717020654126E-002
 Born           2   3.2134923276715167E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5141018874765706     
 Born           1   2.0549717020674520E-002
 Born           2   3.2134923265951363E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5142659557041842     
 Born           1   2.1254377323524181E-002
 Born           2   3.4259399446299000E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7572285579494116     
 Born           1   2.0549717020686694E-002
 Born           2   3.2134923248662886E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5129102602242090     
 Born           1   2.0549717020650608E-002
 Born           2   3.2134923276448094E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7570644821049686     
 Born           1   2.0549717020670617E-002
 Born           2   3.2134923263226147E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7572014736804000     
 Born           1   2.1254377323528188E-002
 Born           2   3.4259399451756718E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.8638042019183301     
 Born           1   1.6757022315232496E-002
 Born           2   2.0762385458181668E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1309283467434952     
 Born           1   2.1303613474151911E-002
 Born           2   3.4404166790131007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7426235351088617     
 Born           1   2.0596665022119490E-002
 Born           2   3.2269319810990697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7424596569127666     
 Born           1   2.0596665022114748E-002
 Born           2   3.2269319803269965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4837074350985038     
 Born           1   2.0596665022141067E-002
 Born           2   3.2269319786072418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7425971303417018     
 Born           1   2.1303613474150312E-002
 Born           2   3.4404166779160216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4850567946848017     
 Born           1   2.0596665022123407E-002
 Born           2   3.2269319795007762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4848929164736520     
 Born           1   2.0596665022134645E-002
 Born           2   3.2269319781151292E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4850567871741074     
 Born           1   2.1303613474147616E-002
 Born           2   3.4404166799205251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7426235351088537     
 Born           1   2.0596665022119098E-002
 Born           2   3.2269319811841118E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4837074350984629     
 Born           1   2.0596665022113634E-002
 Born           2   3.2269319806108237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7424596569131205     
 Born           1   2.0596665022125135E-002
 Born           2   3.2269319803418684E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7425971303415766     
 Born           1   2.1303613474154683E-002
 Born           2   3.4404166785994396E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.9130972252331     
 Born           1   1.6757022315232496E-002
 Born           2   2.0762385458181668E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5231009857216664     
 Born           1   2.1303613474151911E-002
 Born           2   3.4404166790131007E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7426235351088617     
 Born           1   2.0596665022119490E-002
 Born           2   3.2269319810990697E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7424596569127666     
 Born           1   2.0596665022114748E-002
 Born           2   3.2269319803269965E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4837074350985038     
 Born           1   2.0596665022141067E-002
 Born           2   3.2269319786072418E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7425971303417018     
 Born           1   2.1303613474150312E-002
 Born           2   3.4404166779160216E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4850567946848017     
 Born           1   2.0596665022123407E-002
 Born           2   3.2269319795007762E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4848929164736520     
 Born           1   2.0596665022134645E-002
 Born           2   3.2269319781151292E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4850567871741074     
 Born           1   2.1303613474147616E-002
 Born           2   3.4404166799205251E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7426235351088537     
 Born           1   2.0596665022119098E-002
 Born           2   3.2269319811841118E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4837074350984629     
 Born           1   2.0596665022113634E-002
 Born           2   3.2269319806108237E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7424596569131205     
 Born           1   2.0596665022125135E-002
 Born           2   3.2269319803418684E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7425971303415766     
 Born           1   2.1303613474154683E-002
 Born           2   3.4404166785994396E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.6830289174401276     
 Born           1   1.6812002087142421E-002
 Born           2   2.0882717143993272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1695401347265282     
 Born           1   2.1377554464319243E-002
 Born           2   3.4618521129663456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7219178955264280     
 Born           1   2.0667200792771765E-002
 Born           2   3.2468352396609033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7217543021857868     
 Born           1   2.0667200792770707E-002
 Born           2   3.2468352396030591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4423063998150436     
 Born           1   2.0667200792787017E-002
 Born           2   3.2468352388370811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7218924507653743     
 Born           1   2.1377554464309393E-002
 Born           2   3.4618521125408539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4436467602105951     
 Born           1   2.0667200792777014E-002
 Born           2   3.2468352396053651E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4434831668549997     
 Born           1   2.0667200792772424E-002
 Born           2   3.2468352394909655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4436467528716221     
 Born           1   2.1377554464314601E-002
 Born           2   3.4618521126649110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7219178955264183     
 Born           1   2.0667200792779589E-002
 Born           2   3.2468352407868710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4423063998149974     
 Born           1   2.0667200792780602E-002
 Born           2   3.2468352396921480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7217543021861310     
 Born           1   2.0667200792771765E-002
 Born           2   3.2468352392413476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7218924507652504     
 Born           1   2.1377554464322282E-002
 Born           2   3.4618521130100037E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.9810089783027     
 Born           1   1.6812002087142421E-002
 Born           2   2.0882717143993272E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5601689518353998     
 Born           1   2.1377554464319243E-002
 Born           2   3.4618521129663456E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7219178955264280     
 Born           1   2.0667200792771765E-002
 Born           2   3.2468352396609033E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7217543021857868     
 Born           1   2.0667200792770707E-002
 Born           2   3.2468352396030591E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4423063998150436     
 Born           1   2.0667200792787017E-002
 Born           2   3.2468352388370811E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7218924507653743     
 Born           1   2.1377554464309393E-002
 Born           2   3.4618521125408539E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4436467602105951     
 Born           1   2.0667200792777014E-002
 Born           2   3.2468352396053651E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4434831668549997     
 Born           1   2.0667200792772424E-002
 Born           2   3.2468352394909655E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4436467528716221     
 Born           1   2.1377554464314601E-002
 Born           2   3.4618521126649110E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7219178955264183     
 Born           1   2.0667200792779589E-002
 Born           2   3.2468352407868710E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4423063998149974     
 Born           1   2.0667200792780602E-002
 Born           2   3.2468352396921480E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7217543021861310     
 Born           1   2.0667200792771765E-002
 Born           2   3.2468352392413476E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7218924507652504     
 Born           1   2.1377554464322282E-002
 Born           2   3.4618521130100037E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.3994793989887651     
 Born           1   1.6887869359873468E-002
 Born           2   2.1045705123761012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2217438145761736     
 Born           1   2.1479311685534425E-002
 Born           2   3.4908300695190866E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6955212890121407     
 Born           1   2.0764324795039257E-002
 Born           2   3.2737477937017709E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6953580666288559     
 Born           1   2.0764324795042390E-002
 Born           2   3.2737477938100773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3895262584011920     
 Born           1   2.0764324795051352E-002
 Born           2   3.2737477932787146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6954970625305399     
 Born           1   2.1479311685534946E-002
 Born           2   3.4908300700702225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3908551362021271     
 Born           1   2.0764324795034615E-002
 Born           2   3.2737477933191607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3906919138040372     
 Born           1   2.0764324795041384E-002
 Born           2   3.2737477930940153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3908551290809328     
 Born           1   2.1479311685532080E-002
 Born           2   3.4908300698668383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6955212890121332     
 Born           1   2.0764324795042349E-002
 Born           2   3.2737477954296212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3895262584011450     
 Born           1   2.0764324795031455E-002
 Born           2   3.2737477926723020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6953580666291961     
 Born           1   2.0764324795043525E-002
 Born           2   3.2737477927419057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6954970625304173     
 Born           1   2.1479311685538811E-002
 Born           2   3.4908300711239057E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.2057750630925     
 Born           1   1.6887869359873468E-002
 Born           2   2.1045705123761012E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6103553739841860     
 Born           1   2.1479311685534425E-002
 Born           2   3.4908300695190866E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6955212890121407     
 Born           1   2.0764324795039257E-002
 Born           2   3.2737477937017709E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6953580666288559     
 Born           1   2.0764324795042390E-002
 Born           2   3.2737477938100773E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3895262584011920     
 Born           1   2.0764324795051352E-002
 Born           2   3.2737477932787146E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6954970625305399     
 Born           1   2.1479311685534946E-002
 Born           2   3.4908300700702225E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3908551362021271     
 Born           1   2.0764324795034615E-002
 Born           2   3.2737477933191607E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3906919138040372     
 Born           1   2.0764324795041384E-002
 Born           2   3.2737477930940153E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3908551290809328     
 Born           1   2.1479311685532080E-002
 Born           2   3.4908300698668383E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6955212890121332     
 Born           1   2.0764324795042349E-002
 Born           2   3.2737477954296212E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3895262584011450     
 Born           1   2.0764324795031455E-002
 Born           2   3.2737477926723020E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6953580666291961     
 Born           1   2.0764324795043525E-002
 Born           2   3.2737477927419057E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6954970625304173     
 Born           1   2.1479311685538811E-002
 Born           2   3.4908300711239057E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.888735686618739     
 Born           1   1.6987841940987836E-002
 Born           2   2.1255970481376897E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2889431901714739     
 Born           1   2.1612993928797373E-002
 Born           2   3.5281289763523122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6639466537199903     
 Born           1   2.0891998578281785E-002
 Born           2   3.3083970881721930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6637838863987731     
 Born           1   2.0891998578284578E-002
 Born           2   3.3083970850078764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3263926412989147     
 Born           1   2.0891998578284297E-002
 Born           2   3.3083970850575505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6639238763911872     
 Born           1   2.1612993928811827E-002
 Born           2   3.5281289743122903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3277077695752100     
 Born           1   2.0891998578283815E-002
 Born           2   3.3083970846693858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3275450022393454     
 Born           1   2.0891998578287548E-002
 Born           2   3.3083970854200704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3277077627127909     
 Born           1   2.1612993928803982E-002
 Born           2   3.5281289760686002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6639466537199805     
 Born           1   2.0891998578284592E-002
 Born           2   3.3083970862170736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3263926412988720     
 Born           1   2.0891998578268720E-002
 Born           2   3.3083970858154559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6637838863991039     
 Born           1   2.0891998578284911E-002
 Born           2   3.3083970876726150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6639238763910682     
 Born           1   2.1612993928813024E-002
 Born           2   3.5281289742239095E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.8079642968785     
 Born           1   1.6987841940987836E-002
 Born           2   2.1255970481376897E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6750577663654491     
 Born           1   2.1612993928797373E-002
 Born           2   3.5281289763523122E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6639466537199903     
 Born           1   2.0891998578281785E-002
 Born           2   3.3083970881721930E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6637838863987731     
 Born           1   2.0891998578284578E-002
 Born           2   3.3083970850078764E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3263926412989147     
 Born           1   2.0891998578284297E-002
 Born           2   3.3083970850575505E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6639238763911872     
 Born           1   2.1612993928811827E-002
 Born           2   3.5281289743122903E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3277077695752100     
 Born           1   2.0891998578283815E-002
 Born           2   3.3083970846693858E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3275450022393454     
 Born           1   2.0891998578287548E-002
 Born           2   3.3083970854200704E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3277077627127909     
 Born           1   2.1612993928803982E-002
 Born           2   3.5281289760686002E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6639466537199805     
 Born           1   2.0891998578284592E-002
 Born           2   3.3083970862170736E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3263926412988720     
 Born           1   2.0891998578268720E-002
 Born           2   3.3083970858154559E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6637838863991039     
 Born           1   2.0891998578284911E-002
 Born           2   3.3083970876726150E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6639238763910682     
 Born           1   2.1612993928813024E-002
 Born           2   3.5281289742239095E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.097145579723792     
 Born           1   1.7115937218553846E-002
 Born           2   2.1519386743809539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3728981540686798     
 Born           1   2.1783735985859969E-002
 Born           2   3.5747335618604328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6277907037363728     
 Born           1   2.1055171722332740E-002
 Born           2   3.3517031341173449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6276284724771468     
 Born           1   2.1055171722323369E-002
 Born           2   3.3517031344656916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2540986894163142     
 Born           1   2.1055171722342891E-002
 Born           2   3.3517031345171749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6277695750831440     
 Born           1   2.1783735985863407E-002
 Born           2   3.5747335617197081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2553980540530087     
 Born           1   2.1055171722333888E-002
 Born           2   3.3517031329256441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2552358227793148     
 Born           1   2.1055171722321325E-002
 Born           2   3.3517031329930815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2553980474846380     
 Born           1   2.1783735985867268E-002
 Born           2   3.5747335613109720E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6277907037363666     
 Born           1   2.1055171722336025E-002
 Born           2   3.3517031348348970E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2540986894162653     
 Born           1   2.1055171722332049E-002
 Born           2   3.3517031331986245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6276284724774723     
 Born           1   2.1055171722333729E-002
 Born           2   3.3517031338272470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6277695750830299     
 Born           1   2.1783735985871567E-002
 Born           2   3.5747335613450762E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.0472693112163     
 Born           1   1.7115937218553846E-002
 Born           2   2.1519386743809539E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7560181067325615     
 Born           1   2.1783735985859969E-002
 Born           2   3.5747335618604328E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6277907037363728     
 Born           1   2.1055171722332740E-002
 Born           2   3.3517031341173449E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6276284724771468     
 Born           1   2.1055171722323369E-002
 Born           2   3.3517031344656916E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2540986894163142     
 Born           1   2.1055171722342891E-002
 Born           2   3.3517031345171749E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6277695750831440     
 Born           1   2.1783735985863407E-002
 Born           2   3.5747335617197081E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2553980540530087     
 Born           1   2.1055171722333888E-002
 Born           2   3.3517031329256441E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2552358227793148     
 Born           1   2.1055171722321325E-002
 Born           2   3.3517031329930815E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2553980474846380     
 Born           1   2.1783735985867268E-002
 Born           2   3.5747335613109720E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6277907037363666     
 Born           1   2.1055171722336025E-002
 Born           2   3.3517031348348970E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2540986894162653     
 Born           1   2.1055171722332049E-002
 Born           2   3.3517031331986245E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6276284724774723     
 Born           1   2.1055171722333729E-002
 Born           2   3.3517031338272470E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6277695750830299     
 Born           1   2.1783735985871567E-002
 Born           2   3.5747335613450762E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   15.998808677284995     
 Born           1   1.7276987997573687E-002
 Born           2   2.1843062909480021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4757117366550920     
 Born           1   2.1997722938338637E-002
 Born           2   3.6318473705464137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5877085527398980     
 Born           1   2.1259804464118515E-002
 Born           2   3.4047900738639201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5875469343407871     
 Born           1   2.1259804464085687E-002
 Born           2   3.4047900756605028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1739543134061519     
 Born           1   2.1259804464111843E-002
 Born           2   3.4047900737129653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5876892383185583     
 Born           1   2.1997722938347283E-002
 Born           2   3.6318473692771586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1752361788306835     
 Born           1   2.1259804464110549E-002
 Born           2   3.4047900733943149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1750745604173014     
 Born           1   2.1259804464094433E-002
 Born           2   3.4047900741628679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1752361725854108     
 Born           1   2.1997722938344309E-002
 Born           2   3.6318473698957006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5877085527398909     
 Born           1   2.1259804464100956E-002
 Born           2   3.4047900768725215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1739543134061012     
 Born           1   2.1259804464111343E-002
 Born           2   3.4047900735372182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5875469343411015     
 Born           1   2.1259804464116957E-002
 Born           2   3.4047900735542476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5876892383184416     
 Born           1   2.1997722938329207E-002
 Born           2   3.6318473686032896E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.2147443894567     
 Born           1   1.7276987997573687E-002
 Born           2   2.1843062909480021E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8553012990738580     
 Born           1   2.1997722938338637E-002
 Born           2   3.6318473705464137E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5877085527398980     
 Born           1   2.1259804464118515E-002
 Born           2   3.4047900738639201E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5875469343407871     
 Born           1   2.1259804464085687E-002
 Born           2   3.4047900756605028E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1739543134061519     
 Born           1   2.1259804464111843E-002
 Born           2   3.4047900737129653E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5876892383185583     
 Born           1   2.1997722938347283E-002
 Born           2   3.6318473692771586E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1752361788306835     
 Born           1   2.1259804464110549E-002
 Born           2   3.4047900733943149E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1750745604173014     
 Born           1   2.1259804464094433E-002
 Born           2   3.4047900741628679E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1752361725854108     
 Born           1   2.1997722938344309E-002
 Born           2   3.6318473698957006E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5877085527398909     
 Born           1   2.1259804464100956E-002
 Born           2   3.4047900768725215E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1739543134061012     
 Born           1   2.1259804464111343E-002
 Born           2   3.4047900735372182E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5875469343411015     
 Born           1   2.1259804464116957E-002
 Born           2   3.4047900735542476E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5876892383184416     
 Born           1   2.1997722938329207E-002
 Born           2   3.6318473686032896E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.591729652420696     
 Born           1   1.7476643191581983E-002
 Born           2   2.2235442204933640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5997689502601586     
 Born           1   2.2262197121483487E-002
 Born           2   3.7009037960244449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5443801970733571     
 Born           1   2.1512873442308289E-002
 Born           2   3.4689962776556260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5442192634946674     
 Born           1   2.1512873442315113E-002
 Born           2   3.4689962749014373E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0873191762440753     
 Born           1   2.1512873442323076E-002
 Born           2   3.4689962748676726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5450282611255011     
 Born           1   2.2262197121494541E-002
 Born           2   3.7009037953036185E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0885820965553483     
 Born           1   2.1512873442289391E-002
 Born           2   3.4689962763985661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0884211629625913     
 Born           1   2.1512873442316158E-002
 Born           2   3.4689962749269710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0885820906558177     
 Born           1   2.2262197121476004E-002
 Born           2   3.7009037950516100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5443801970733460     
 Born           1   2.1512873442305375E-002
 Born           2   3.4689962743132089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0873191762440273     
 Born           1   2.1512873442278650E-002
 Born           2   3.4689962766147512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5442192634949667     
 Born           1   2.1512873442305503E-002
 Born           2   3.4689962784752035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5450282611252444     
 Born           1   2.2262197121481767E-002
 Born           2   3.7009037962914012E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.6235945774972     
 Born           1   1.7476643191581983E-002
 Born           2   2.2235442204933640E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9752212361201362     
 Born           1   2.2262197121483487E-002
 Born           2   3.7009037960244449E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5443801970733571     
 Born           1   2.1512873442308289E-002
 Born           2   3.4689962776556260E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5442192634946674     
 Born           1   2.1512873442315113E-002
 Born           2   3.4689962749014373E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0873191762440753     
 Born           1   2.1512873442323076E-002
 Born           2   3.4689962748676726E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5450282611255011     
 Born           1   2.2262197121494541E-002
 Born           2   3.7009037953036185E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0885820965553483     
 Born           1   2.1512873442289391E-002
 Born           2   3.4689962763985661E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0884211629625913     
 Born           1   2.1512873442316158E-002
 Born           2   3.4689962749269710E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0885820906558177     
 Born           1   2.2262197121476004E-002
 Born           2   3.7009037950516100E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5443801970733460     
 Born           1   2.1512873442305375E-002
 Born           2   3.4689962743132089E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0873191762440273     
 Born           1   2.1512873442278650E-002
 Born           2   3.4689962766147512E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5442192634949667     
 Born           1   2.1512873442305503E-002
 Born           2   3.4689962784752035E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5450282611252444     
 Born           1   2.2262197121481767E-002
 Born           2   3.7009037962914012E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.901311019686545     
 Born           1   1.7721332659617818E-002
 Born           2   2.2706338815091064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7475746001395551     
 Born           1   2.2585422618084959E-002
 Born           2   3.7835710316422854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5511154771763516     
 Born           1   2.1822336305917945E-002
 Born           2   3.5458787501776054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4983048483024302     
 Born           1   2.1822336305899553E-002
 Born           2   3.5458787503716959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1072255760007472     
 Born           1   2.1822336305919565E-002
 Born           2   3.5458787501559397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5561101193176592     
 Born           1   2.2585422618081309E-002
 Born           2   3.7835710314866346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9967545530731083     
 Born           1   2.1822336305895886E-002
 Born           2   3.5458787519622944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1072255759971537     
 Born           1   2.1822336305901059E-002
 Born           2   3.5458787509514873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9967545475356374     
 Born           1   2.2585422618079259E-002
 Born           2   3.7835710323207622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5511154771765159     
 Born           1   2.1822336305917164E-002
 Born           2   3.5458787497653626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1072255760007188     
 Born           1   2.1822336305895647E-002
 Born           2   3.5458787520105217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4983048483027233     
 Born           1   2.1822336305910857E-002
 Born           2   3.5458787516666745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5561101193173985     
 Born           1   2.2585422618100748E-002
 Born           2   3.7835710316525636E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5980906840397     
 Born           1   1.7721332659617818E-002
 Born           2   2.2706338815091064E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.1181597279195010     
 Born           1   2.2585422618084959E-002
 Born           2   3.7835710316422854E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5511154771763516     
 Born           1   2.1822336305917945E-002
 Born           2   3.5458787501776054E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4983048483024302     
 Born           1   2.1822336305899553E-002
 Born           2   3.5458787503716959E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1072255760007472     
 Born           1   2.1822336305919565E-002
 Born           2   3.5458787501559397E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5561101193176592     
 Born           1   2.2585422618081309E-002
 Born           2   3.7835710314866346E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9967545530731083     
 Born           1   2.1822336305895886E-002
 Born           2   3.5458787519622944E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1072255759971537     
 Born           1   2.1822336305901059E-002
 Born           2   3.5458787509514873E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9967545475356374     
 Born           1   2.2585422618079259E-002
 Born           2   3.7835710323207622E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5511154771765159     
 Born           1   2.1822336305917164E-002
 Born           2   3.5458787497653626E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1072255760007188     
 Born           1   2.1822336305895647E-002
 Born           2   3.5458787520105217E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4983048483027233     
 Born           1   2.1822336305910857E-002
 Born           2   3.5458787516666745E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5561101193173985     
 Born           1   2.2585422618100748E-002
 Born           2   3.7835710316525636E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   19.986958678660713     
 Born           1   1.8018159129709128E-002
 Born           2   2.3266844197308040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9213936578880837     
 Born           1   2.2976562223582856E-002
 Born           2   3.8817424307771994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5663366602403461     
 Born           1   2.2197011745262087E-002
 Born           2   3.6372038618105014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4503787953423193     
 Born           1   2.2197011745224753E-002
 Born           2   3.6372038636790453E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1377661631515128     
 Born           1   2.2197011745250492E-002
 Born           2   3.6372038622749770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5714295262183002     
 Born           1   2.2976562223577111E-002
 Born           2   3.8817424310181647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9009037288143888     
 Born           1   2.2197011745232396E-002
 Born           2   3.6372038631165998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1377661631478793     
 Born           1   2.2197011745230331E-002
 Born           2   3.6372038632721191E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9009037236493214     
 Born           1   2.2976562223585208E-002
 Born           2   3.8817424309195938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5663366602405104     
 Born           1   2.2197011745268624E-002
 Born           2   3.6372038628174779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1377661631514826     
 Born           1   2.2197011745250985E-002
 Born           2   3.6372038622276604E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4503787953426022     
 Born           1   2.2197011745263198E-002
 Born           2   3.6372038617078289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5714295262180364     
 Born           1   2.2976562223585965E-002
 Born           2   3.8817424311514829E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.45970641992847     
 Born           1   1.8018159129709128E-002
 Born           2   2.3266844197308040E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2861794941424751     
 Born           1   2.2976562223582856E-002
 Born           2   3.8817424307771994E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5663366602403461     
 Born           1   2.2197011745262087E-002
 Born           2   3.6372038618105014E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4503787953423193     
 Born           1   2.2197011745224753E-002
 Born           2   3.6372038636790453E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1377661631515128     
 Born           1   2.2197011745250492E-002
 Born           2   3.6372038622749770E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5714295262183002     
 Born           1   2.2976562223577111E-002
 Born           2   3.8817424310181647E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9009037288143888     
 Born           1   2.2197011745232396E-002
 Born           2   3.6372038631165998E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1377661631478793     
 Born           1   2.2197011745230331E-002
 Born           2   3.6372038632721191E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9009037236493214     
 Born           1   2.2976562223585208E-002
 Born           2   3.8817424309195938E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5663366602405104     
 Born           1   2.2197011745268624E-002
 Born           2   3.6372038628174779E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1377661631514826     
 Born           1   2.2197011745250985E-002
 Born           2   3.6372038622276604E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4503787953426022     
 Born           1   2.2197011745263198E-002
 Born           2   3.6372038617078289E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5714295262180364     
 Born           1   2.2976562223585965E-002
 Born           2   3.8817424311514829E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.949687391699797     
 Born           1   1.8374653331824257E-002
 Born           2   2.3929063043142600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1225288257560688     
 Born           1   2.3445389168833590E-002
 Born           2   3.9974972911022904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5865709381247335     
 Born           1   2.2646300055545375E-002
 Born           2   3.7449103738882305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4008412183127810     
 Born           1   2.2646300055539848E-002
 Born           2   3.7449103747506286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1783515520032353     
 Born           1   2.2646300055554555E-002
 Born           2   3.7449103743372434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5917806407142434     
 Born           1   2.3445389168829395E-002
 Born           2   3.9974972907743078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8018298130700190     
 Born           1   2.2646300055536597E-002
 Born           2   3.7449103740028951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1783515519995547     
 Born           1   2.2646300055544053E-002
 Born           2   3.7449103744763899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8018298082823332     
 Born           1   2.3445389168845407E-002
 Born           2   3.9974972900868531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5865709381249009     
 Born           1   2.2646300055559277E-002
 Born           2   3.7449103743686371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1783515520032104     
 Born           1   2.2646300055535400E-002
 Born           2   3.7449103735437151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4008412183130514     
 Born           1   2.2646300055549424E-002
 Born           2   3.7449103738597892E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5917806407139787     
 Born           1   2.3445389168827296E-002
 Born           2   3.9974972897887294E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.50885053318439     
 Born           1   1.8374653331824257E-002
 Born           2   2.3929063043142600E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4802637495583948     
 Born           1   2.3445389168833590E-002
 Born           2   3.9974972911022904E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5865709381247335     
 Born           1   2.2646300055545375E-002
 Born           2   3.7449103738882305E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4008412183127810     
 Born           1   2.2646300055539848E-002
 Born           2   3.7449103747506286E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1783515520032353     
 Born           1   2.2646300055554555E-002
 Born           2   3.7449103743372434E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5917806407142434     
 Born           1   2.3445389168829395E-002
 Born           2   3.9974972907743078E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8018298130700190     
 Born           1   2.2646300055536597E-002
 Born           2   3.7449103740028951E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1783515519995547     
 Born           1   2.2646300055544053E-002
 Born           2   3.7449103744763899E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8018298082823332     
 Born           1   2.3445389168845407E-002
 Born           2   3.9974972900868531E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5865709381249009     
 Born           1   2.2646300055559277E-002
 Born           2   3.7449103743686371E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1783515520032104     
 Born           1   2.2646300055535400E-002
 Born           2   3.7449103735437151E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4008412183130514     
 Born           1   2.2646300055549424E-002
 Born           2   3.7449103738597892E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5917806407139787     
 Born           1   2.3445389168827296E-002
 Born           2   3.9974972897887294E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.935266815462313     
 Born           1   1.8798286280710674E-002
 Born           2   2.4705504828668003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3499831220973189     
 Born           1   2.4001704486731411E-002
 Born           2   4.1330065932396565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6125497867172225     
 Born           1   2.3179619868461166E-002
 Born           2   3.8710210008088787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3497903940884464     
 Born           1   2.3179619868441335E-002
 Born           2   3.8710209994201431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2304469531645159     
 Born           1   2.3179619868454814E-002
 Born           2   3.8710209998237089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6178971977187140     
 Born           1   2.4001704486729208E-002
 Born           2   4.1330065935665076E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6997293094227937     
 Born           1   2.3179619868441300E-002
 Born           2   3.8710210016736478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2304469531607722     
 Born           1   2.3179619868442140E-002
 Born           2   3.8710210003572732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6997293050129780     
 Born           1   2.4001704486727705E-002
 Born           2   4.1330065933295552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6125497867173908     
 Born           1   2.3179619868459924E-002
 Born           2   3.8710209994047467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2304469531644822     
 Born           1   2.3179619868440637E-002
 Born           2   3.8710210016596582E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3497903940887022     
 Born           1   2.3179619868467827E-002
 Born           2   3.8710210006734686E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6178971977184435     
 Born           1   2.4001704486728788E-002
 Born           2   4.1330065946700248E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.99965605865168     
 Born           1   1.8798286280710674E-002
 Born           2   2.4705504828668003E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6989312423611436     
 Born           1   2.4001704486731411E-002
 Born           2   4.1330065932396565E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6125497867172225     
 Born           1   2.3179619868461166E-002
 Born           2   3.8710210008088787E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3497903940884464     
 Born           1   2.3179619868441335E-002
 Born           2   3.8710209994201431E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2304469531645159     
 Born           1   2.3179619868454814E-002
 Born           2   3.8710209998237089E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6178971977187140     
 Born           1   2.4001704486729208E-002
 Born           2   4.1330065935665076E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6997293094227937     
 Born           1   2.3179619868441300E-002
 Born           2   3.8710210016736478E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2304469531607722     
 Born           1   2.3179619868442140E-002
 Born           2   3.8710210003572732E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6997293050129780     
 Born           1   2.4001704486727705E-002
 Born           2   4.1330065933295552E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6125497867173908     
 Born           1   2.3179619868459924E-002
 Born           2   3.8710209994047467E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2304469531644822     
 Born           1   2.3179619868440637E-002
 Born           2   3.8710210016596582E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3497903940887022     
 Born           1   2.3179619868467827E-002
 Born           2   3.8710210006734686E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6178971977184435     
 Born           1   2.4001704486728788E-002
 Born           2   4.1330065946700248E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.119877535781654     
 Born           1   1.9295570892463015E-002
 Born           2   2.5607875648482530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5982185585849287     
 Born           1   2.4654255421629523E-002
 Born           2   4.2903424185051043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6448324906695158     
 Born           1   2.3805364079024074E-002
 Born           2   4.0174639825331556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2968606432555987     
 Born           1   2.3805364079023682E-002
 Born           2   4.0174639822142457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2951729576406787     
 Born           1   2.3805364079021479E-002
 Born           2   4.0174639824954701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6503405038315360     
 Born           1   2.4654255421620117E-002
 Born           2   4.2903424202566790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5938707864251871     
 Born           1   2.3805364078998057E-002
 Born           2   4.0174639824973607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2951729576368614     
 Born           1   2.3805364079005555E-002
 Born           2   4.0174639822155352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5938707823902885     
 Born           1   2.4654255421609955E-002
 Born           2   4.2903424210079139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6448324906696885     
 Born           1   2.3805364079045290E-002
 Born           2   4.0174639823512448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2951729576406503     
 Born           1   2.3805364079012837E-002
 Born           2   4.0174639817389159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2968606432558452     
 Born           1   2.3805364079024401E-002
 Born           2   4.0174639821482131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6503405038312584     
 Born           1   2.4654255421607357E-002
 Born           2   4.2903424208731374E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.10440609306977     
 Born           1   1.9295570892463015E-002
 Born           2   2.5607875648482530E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9359494964218182     
 Born           1   2.4654255421629523E-002
 Born           2   4.2903424185051043E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6448324906695158     
 Born           1   2.3805364079024074E-002
 Born           2   4.0174639825331556E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2968606432555987     
 Born           1   2.3805364079023682E-002
 Born           2   4.0174639822142457E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2951729576406787     
 Born           1   2.3805364079021479E-002
 Born           2   4.0174639824954701E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6503405038315360     
 Born           1   2.4654255421620117E-002
 Born           2   4.2903424202566790E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5938707864251871     
 Born           1   2.3805364078998057E-002
 Born           2   4.0174639824973607E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2951729576368614     
 Born           1   2.3805364079005555E-002
 Born           2   4.0174639822155352E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5938707823902885     
 Born           1   2.4654255421609955E-002
 Born           2   4.2903424210079139E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6448324906696885     
 Born           1   2.3805364079045290E-002
 Born           2   4.0174639823512448E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2951729576406503     
 Born           1   2.3805364079012837E-002
 Born           2   4.0174639817389159E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2968606432558452     
 Born           1   2.3805364079024401E-002
 Born           2   4.0174639821482131E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6503405038312584     
 Born           1   2.4654255421607357E-002
 Born           2   4.2903424208731374E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.658253705598522     
 Born           1   1.9870506529603697E-002
 Born           2   2.6644884708995135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8539669817454740     
 Born           1   2.5408853269540368E-002
 Born           2   4.4711283595299004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6836254008237796     
 Born           1   2.4529084795519698E-002
 Born           2   4.1857462045896751E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3296157370465260     
 Born           1   2.4529084795513665E-002
 Born           2   4.1857462027477376E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3729436152753758     
 Born           1   2.4529084795526922E-002
 Born           2   4.1857462023894210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6893182583635769     
 Born           1   2.5408853269537728E-002
 Born           2   4.4711283598944051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6546198169721125     
 Born           1   2.4529084795497150E-002
 Born           2   4.1857462045898675E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3729436152714740     
 Born           1   2.4529084795515601E-002
 Born           2   4.1857462025859035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6547003092712593     
 Born           1   2.5408853269539979E-002
 Born           2   4.4711283599605902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6836254008239537     
 Born           1   2.4529084795511108E-002
 Born           2   4.1857462040646414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3729436152753491     
 Born           1   2.4529084795514900E-002
 Born           2   4.1857462030990313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3296157370459141     
 Born           1   2.4529084795528604E-002
 Born           2   4.1857462033255367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6893182583632989     
 Born           1   2.5408853269545482E-002
 Born           2   4.4711283596665966E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.86349711549246     
 Born           1   1.9870506529603697E-002
 Born           2   2.6644884708995135E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1771398030514231     
 Born           1   2.5408853269540368E-002
 Born           2   4.4711283595299004E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6836254008237796     
 Born           1   2.4529084795519698E-002
 Born           2   4.1857462045896751E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3296157370465260     
 Born           1   2.4529084795513665E-002
 Born           2   4.1857462027477376E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3729436152753758     
 Born           1   2.4529084795526922E-002
 Born           2   4.1857462023894210E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6893182583635769     
 Born           1   2.5408853269537728E-002
 Born           2   4.4711283598944051E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6546198169721125     
 Born           1   2.4529084795497150E-002
 Born           2   4.1857462045898675E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3729436152714740     
 Born           1   2.4529084795515601E-002
 Born           2   4.1857462025859035E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6547003092712593     
 Born           1   2.5408853269539979E-002
 Born           2   4.4711283599605902E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6836254008239537     
 Born           1   2.4529084795511108E-002
 Born           2   4.1857462040646414E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3729436152753491     
 Born           1   2.4529084795514900E-002
 Born           2   4.1857462030990313E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3296157370459141     
 Born           1   2.4529084795528604E-002
 Born           2   4.1857462033255367E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6893182583632989     
 Born           1   2.5408853269545482E-002
 Born           2   4.4711283596665966E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.647409226065292     
 Born           1   2.0522051265645588E-002
 Born           2   2.7818550688537838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0930621249880765     
 Born           1   2.6265300609444341E-002
 Born           2   4.6759462305145694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7285039565518403     
 Born           1   2.5350532449400411E-002
 Born           2   4.3763989214110461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3686751999779370     
 Born           1   2.5350532449380025E-002
 Born           2   4.3763989241053921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4629097647749409     
 Born           1   2.5350532449406424E-002
 Born           2   4.3763989228503827E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7344058610262998     
 Born           1   2.6265300609441451E-002
 Born           2   4.6759462319425524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7325725857622558     
 Born           1   2.5350532449394905E-002
 Born           2   4.3763989212571341E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4629097647709379     
 Born           1   2.5350532449394902E-002
 Born           2   4.3763989227298499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7326564418573387     
 Born           1   2.6265300609445864E-002
 Born           2   4.6759462310705700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7285039565520175     
 Born           1   2.5350532449400213E-002
 Born           2   4.3763989226617322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4629097647749072     
 Born           1   2.5350532449390135E-002
 Born           2   4.3763989217983143E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3686751999772997     
 Born           1   2.5350532449398451E-002
 Born           2   4.3763989214220724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7344058610260156     
 Born           1   2.6265300609447755E-002
 Born           2   4.6759462311163951E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.11683027876870     
 Born           1   2.0522051265645588E-002
 Born           2   2.7818550688537838E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3973233055444796     
 Born           1   2.6265300609444341E-002
 Born           2   4.6759462305145694E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7285039565518403     
 Born           1   2.5350532449400411E-002
 Born           2   4.3763989214110461E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3686751999779370     
 Born           1   2.5350532449380025E-002
 Born           2   4.3763989241053921E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4629097647749409     
 Born           1   2.5350532449406424E-002
 Born           2   4.3763989228503827E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7344058610262998     
 Born           1   2.6265300609441451E-002
 Born           2   4.6759462319425524E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7325725857622558     
 Born           1   2.5350532449394905E-002
 Born           2   4.3763989212571341E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4629097647709379     
 Born           1   2.5350532449394902E-002
 Born           2   4.3763989227298499E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7326564418573387     
 Born           1   2.6265300609445864E-002
 Born           2   4.6759462310705700E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7285039565520175     
 Born           1   2.5350532449400213E-002
 Born           2   4.3763989226617322E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4629097647749072     
 Born           1   2.5350532449390135E-002
 Born           2   4.3763989217983143E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3686751999772997     
 Born           1   2.5350532449398451E-002
 Born           2   4.3763989214220724E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7344058610260156     
 Born           1   2.6265300609447755E-002
 Born           2   4.6759462311163951E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.079312156804036     
 Born           1   2.1240334517365324E-002
 Born           2   2.9118481928722642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2803592344957018     
 Born           1   2.7212758158093004E-002
 Born           2   4.9034096898557678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7780173983896321     
 Born           1   2.6259194574562071E-002
 Born           2   4.5881129808893638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4117686742760429     
 Born           1   2.6259194574558050E-002
 Born           2   4.5881129809280488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5621673781048795     
 Born           1   2.6259194574564215E-002
 Born           2   4.5881129811248200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7841500436854938     
 Born           1   2.7212758158100085E-002
 Born           2   4.9034096895180951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8185762727463040     
 Born           1   2.6259194574537008E-002
 Born           2   4.5881129807157878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5621673781007708     
 Born           1   2.6259194574567074E-002
 Born           2   4.5881129803932980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8186638434346749     
 Born           1   2.7212758158096356E-002
 Born           2   4.9034096898369826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7780173983898147     
 Born           1   2.6259194574556059E-002
 Born           2   4.5881129813573211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5621673781048466     
 Born           1   2.6259194574535346E-002
 Born           2   4.5881129802649759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4117686742753723     
 Born           1   2.6259194574548873E-002
 Born           2   4.5881129809812818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7841500436852056     
 Born           1   2.7212758158079262E-002
 Born           2   4.9034096910084509E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.41660071942829     
 Born           1   2.1240334517365324E-002
 Born           2   2.9118481928722642E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5605775343188943     
 Born           1   2.7212758158093004E-002
 Born           2   4.9034096898557678E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7780173983896321     
 Born           1   2.6259194574562071E-002
 Born           2   4.5881129808893638E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4117686742760429     
 Born           1   2.6259194574558050E-002
 Born           2   4.5881129809280488E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5621673781048795     
 Born           1   2.6259194574564215E-002
 Born           2   4.5881129811248200E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7841500436854938     
 Born           1   2.7212758158100085E-002
 Born           2   4.9034096895180951E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8185762727463040     
 Born           1   2.6259194574537008E-002
 Born           2   4.5881129807157878E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5621673781007708     
 Born           1   2.6259194574567074E-002
 Born           2   4.5881129803932980E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8186638434346749     
 Born           1   2.7212758158096356E-002
 Born           2   4.9034096898369826E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7780173983898147     
 Born           1   2.6259194574556059E-002
 Born           2   4.5881129813573211E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5621673781048466     
 Born           1   2.6259194574535346E-002
 Born           2   4.5881129802649759E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4117686742753723     
 Born           1   2.6259194574548873E-002
 Born           2   4.5881129809812818E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7841500436852056     
 Born           1   2.7212758158079262E-002
 Born           2   4.9034096910084509E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.400684482223127     
 Born           1   2.2001649958572594E-002
 Born           2   3.0514011767986748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9438672080896628     
 Born           1   2.8223546640981485E-002
 Born           2   5.1488740748022768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8291977409644371     
 Born           1   2.7228332661990227E-002
 Born           2   4.8165354053240519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4563195774707598     
 Born           1   2.7228332661970757E-002
 Born           2   4.8165354073674938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6647740543159459     
 Born           1   2.7228332661990304E-002
 Born           2   4.8165354066151951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8355763912263869     
 Born           1   2.8223546640971167E-002
 Born           2   5.1488740751374545E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9074829802504354     
 Born           1   2.7228332661987781E-002
 Born           2   4.8165354058307321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6647740543117200     
 Born           1   2.7228332661970122E-002
 Born           2   4.8165354066818186E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9075745249084779     
 Born           1   2.8223546640983369E-002
 Born           2   5.1488740754908841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8291977409646232     
 Born           1   2.7228332661965459E-002
 Born           2   4.8165354082132542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6647740543159069     
 Born           1   2.7228332661987660E-002
 Born           2   4.8165354045578530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4563195774700559     
 Born           1   2.7228332661987008E-002
 Born           2   4.8165354062729484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8355763912260832     
 Born           1   2.8223546640983647E-002
 Born           2   5.1488740742420932E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.93757920850510     
 Born           1   2.2001649958572594E-002
 Born           2   3.0514011767986748E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9438672080896628     
 Born           1   2.8223546640981485E-002
 Born           2   5.1488740748022768E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8291977409644371     
 Born           1   2.7228332661990227E-002
 Born           2   4.8165354053240519E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4563195774707598     
 Born           1   2.7228332661970757E-002
 Born           2   4.8165354073674938E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6647740543159459     
 Born           1   2.7228332661990304E-002
 Born           2   4.8165354066151951E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8355763912263869     
 Born           1   2.8223546640971167E-002
 Born           2   5.1488740751374545E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9074829802504354     
 Born           1   2.7228332661987781E-002
 Born           2   4.8165354058307321E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6647740543117200     
 Born           1   2.7228332661970122E-002
 Born           2   4.8165354066818186E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9075745249084779     
 Born           1   2.8223546640983369E-002
 Born           2   5.1488740754908841E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8291977409646232     
 Born           1   2.7228332661965459E-002
 Born           2   4.8165354082132542E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6647740543159069     
 Born           1   2.7228332661987660E-002
 Born           2   4.8165354045578530E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4563195774700559     
 Born           1   2.7228332661987008E-002
 Born           2   4.8165354062729484E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8355763912260832     
 Born           1   2.8223546640983647E-002
 Born           2   5.1488740742420932E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.356976455815598     
 Born           1   2.2763232426997810E-002
 Born           2   3.1945421593273719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6757358047033160     
 Born           1   2.9246489720145003E-002
 Born           2   5.4029573769090813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8771011022648958     
 Born           1   2.8208586294040598E-002
 Born           2   5.0528913778163489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4980349246701672     
 Born           1   2.8208586294003517E-002
 Born           2   5.0528913792124103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7608301063085170     
 Born           1   2.8208586294026228E-002
 Born           2   5.0528913786159873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8837290989726201     
 Born           1   2.9246489720155568E-002
 Born           2   5.4029573774166255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9907164359520833     
 Born           1   2.8208586294020829E-002
 Born           2   5.0528913785916409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7608301063041676     
 Born           1   2.8208586294017048E-002
 Born           2   5.0528913780212082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9908120399680911     
 Born           1   2.9246489720147664E-002
 Born           2   5.4029573768349619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8771011022650916     
 Born           1   2.8208586294046337E-002
 Born           2   5.0528913774257237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7608301063084788     
 Born           1   2.8208586294030107E-002
 Born           2   5.0528913776580357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4980349246694300     
 Born           1   2.8208586294028459E-002
 Born           2   5.0528913788812611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8837290989723088     
 Born           1   2.9246489720154013E-002
 Born           2   5.4029573777007678E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.43413243519217     
 Born           1   2.2763232426997810E-002
 Born           2   3.1945421593273719E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6757358047033160     
 Born           1   2.9246489720145003E-002
 Born           2   5.4029573769090813E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8771011022648958     
 Born           1   2.8208586294040598E-002
 Born           2   5.0528913778163489E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4980349246701672     
 Born           1   2.8208586294003517E-002
 Born           2   5.0528913792124103E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7608301063085170     
 Born           1   2.8208586294026228E-002
 Born           2   5.0528913786159873E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8837290989726201     
 Born           1   2.9246489720155568E-002
 Born           2   5.4029573774166255E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9907164359520833     
 Born           1   2.8208586294020829E-002
 Born           2   5.0528913785916409E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7608301063041676     
 Born           1   2.8208586294017048E-002
 Born           2   5.0528913780212082E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9908120399680911     
 Born           1   2.9246489720147664E-002
 Born           2   5.4029573768349619E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8771011022650916     
 Born           1   2.8208586294046337E-002
 Born           2   5.0528913774257237E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7608301063084788     
 Born           1   2.8208586294030107E-002
 Born           2   5.0528913776580357E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4980349246694300     
 Born           1   2.8208586294028459E-002
 Born           2   5.0528913788812611E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8837290989723088     
 Born           1   2.9246489720154013E-002
 Born           2   5.4029573777007678E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.446266571185809     
 Born           1   2.3460667153251385E-002
 Born           2   3.3318270057403572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.4244620768568428     
 Born           1   3.0203083553906798E-002
 Born           2   5.6504820444068450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9146956360665146     
 Born           1   2.9124312425500488E-002
 Born           2   5.2830014797144237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5308074275804602     
 Born           1   2.9124312425483714E-002
 Born           2   5.2830014800951216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8362534934577832     
 Born           1   2.9124312425509231E-002
 Born           2   5.2830014790045579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9215579727573227     
 Born           1   3.0203083553897316E-002
 Born           2   5.6504820445784173E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0560769146851214     
 Born           1   2.9124312425482485E-002
 Born           2   5.2830014797986655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8362534934533477     
 Born           1   2.9124312425492561E-002
 Born           2   5.2830014794275248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0561763911969644     
 Born           1   3.0203083553903238E-002
 Born           2   5.6504820452524346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9146956360667065     
 Born           1   2.9124312425497866E-002
 Born           2   5.2830014796355175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8362534934577495     
 Born           1   2.9124312425479075E-002
 Born           2   5.2830014794911702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5308074275796861     
 Born           1   2.9124312425498605E-002
 Born           2   5.2830014790724168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9215579727570127     
 Born           1   3.0203083553899578E-002
 Born           2   5.6504820445344543E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.33264075140448     
 Born           1   2.3460667153251385E-002
 Born           2   3.3318270057403572E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.4244620768568428     
 Born           1   3.0203083553906798E-002
 Born           2   5.6504820444068450E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9146956360665146     
 Born           1   2.9124312425500488E-002
 Born           2   5.2830014797144237E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5308074275804602     
 Born           1   2.9124312425483714E-002
 Born           2   5.2830014800951216E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8362534934577832     
 Born           1   2.9124312425509231E-002
 Born           2   5.2830014790045579E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9215579727573227     
 Born           1   3.0203083553897316E-002
 Born           2   5.6504820445784173E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0560769146851214     
 Born           1   2.9124312425482485E-002
 Born           2   5.2830014797986655E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8362534934533477     
 Born           1   2.9124312425492561E-002
 Born           2   5.2830014794275248E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0561763911969644     
 Born           1   3.0203083553903238E-002
 Born           2   5.6504820452524346E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9146956360667065     
 Born           1   2.9124312425497866E-002
 Born           2   5.2830014796355175E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8362534934577495     
 Born           1   2.9124312425479075E-002
 Born           2   5.2830014794911702E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5308074275796861     
 Born           1   2.9124312425498605E-002
 Born           2   5.2830014790724168E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9215579727570127     
 Born           1   3.0203083553899578E-002
 Born           2   5.6504820445344543E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.885449715708617     
 Born           1   2.4012844596342755E-002
 Born           2   3.4508296418218410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1224330538509015     
 Born           1   3.0992364648955720E-002
 Born           2   5.8710155029814228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9335932335503765     
 Born           1   2.9878313333922064E-002
 Born           2   5.4877937766757534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5473502521865581     
 Born           1   2.9878313333902080E-002
 Born           2   5.4877937773498730E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8742443022117445     
 Born           1   2.9878313333911072E-002
 Born           2   5.4877937772507471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9406512077340254     
 Born           1   3.0992364648945638E-002
 Born           2   5.8710155030947802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0890098363795779     
 Born           1   2.9878313333914185E-002
 Born           2   5.4877937765118200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8742443022072246     
 Born           1   2.9878313333892379E-002
 Born           2   5.4877937772970317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0891126416262980     
 Born           1   3.0992364648955249E-002
 Born           2   5.8710155031867706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9335932335505635     
 Born           1   2.9878313333922893E-002
 Born           2   5.4877937764094137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8742443022117081     
 Born           1   2.9878313333904651E-002
 Born           2   5.4877937770957286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5473502521857507     
 Born           1   2.9878313333922914E-002
 Born           2   5.4877937764603014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9406512077337137     
 Born           1   3.0992364648922160E-002
 Born           2   5.8710155049486893E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.05940412091979     
 Born           1   2.4012844596342755E-002
 Born           2   3.4508296418218410E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1224330538509015     
 Born           1   3.0992364648955720E-002
 Born           2   5.8710155029814228E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9335932335503765     
 Born           1   2.9878313333922064E-002
 Born           2   5.4877937766757534E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5473502521865581     
 Born           1   2.9878313333902080E-002
 Born           2   5.4877937773498730E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8742443022117445     
 Born           1   2.9878313333911072E-002
 Born           2   5.4877937772507471E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9406512077340254     
 Born           1   3.0992364648945638E-002
 Born           2   5.8710155030947802E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0890098363795779     
 Born           1   2.9878313333914185E-002
 Born           2   5.4877937765118200E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8742443022072246     
 Born           1   2.9878313333892379E-002
 Born           2   5.4877937772970317E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0891126416262980     
 Born           1   3.0992364648955249E-002
 Born           2   5.8710155031867706E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9335932335505635     
 Born           1   2.9878313333922893E-002
 Born           2   5.4877937764094137E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8742443022117081     
 Born           1   2.9878313333904651E-002
 Born           2   5.4877937770957286E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5473502521857507     
 Born           1   2.9878313333922914E-002
 Born           2   5.4877937764603014E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9406512077337137     
 Born           1   3.0992364648922160E-002
 Born           2   5.8710155049486893E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.689179387151420     
 Born           1   2.4338984314690296E-002
 Born           2   3.5384604980800562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6871317635245919     
 Born           1   3.1510345555374616E-002
 Born           2   6.0423181869702303E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9260257196854251     
 Born           1   3.0370592834888622E-002
 Born           2   5.6465303179584860E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5409127783704930     
 Born           1   3.0370592834876801E-002
 Born           2   5.6465303173381137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8592416156911495     
 Born           1   3.0370592834896359E-002
 Born           2   5.6465303177476121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9332160614485132     
 Born           1   3.1510345555374693E-002
 Born           2   6.0423181869831336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0760336186202961     
 Born           1   3.0370592834880587E-002
 Born           2   5.6465303176657121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8592416156866021     
 Born           1   3.0370592834879764E-002
 Born           2   5.6465303179114649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0761388318197911     
 Born           1   3.1510345555368434E-002
 Born           2   6.0423181878282123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9260257196856103     
 Born           1   3.0370592834903821E-002
 Born           2   5.6465303162901286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8592416156911096     
 Born           1   3.0370592834884066E-002
 Born           2   5.6465303177436656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5409127783696608     
 Born           1   3.0370592834886499E-002
 Born           2   5.6465303182970038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9332160614482059     
 Born           1   3.1510345555386614E-002
 Born           2   6.0423181856082955E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.62631920729029     
 Born           1   2.4338984314690296E-002
 Born           2   3.5384604980800562E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6871317635245919     
 Born           1   3.1510345555374616E-002
 Born           2   6.0423181869702303E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9260257196854251     
 Born           1   3.0370592834888622E-002
 Born           2   5.6465303179584860E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5409127783704930     
 Born           1   3.0370592834876801E-002
 Born           2   5.6465303173381137E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8592416156911495     
 Born           1   3.0370592834896359E-002
 Born           2   5.6465303177476121E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9332160614485132     
 Born           1   3.1510345555374693E-002
 Born           2   6.0423181869831336E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0760336186202961     
 Born           1   3.0370592834880587E-002
 Born           2   5.6465303176657121E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8592416156866021     
 Born           1   3.0370592834879764E-002
 Born           2   5.6465303179114649E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0761388318197911     
 Born           1   3.1510345555368434E-002
 Born           2   6.0423181878282123E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9260257196856103     
 Born           1   3.0370592834903821E-002
 Born           2   5.6465303162901286E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8592416156911096     
 Born           1   3.0370592834884066E-002
 Born           2   5.6465303177436656E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5409127783696608     
 Born           1   3.0370592834886499E-002
 Born           2   5.6465303182970038E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9332160614482059     
 Born           1   3.1510345555386614E-002
 Born           2   6.0423181856082955E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.917101664099320     
 Born           1   2.4385803564300795E-002
 Born           2   3.5850000360278340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.046431821034306     
 Born           1   3.1682864628868004E-002
 Born           2   6.1467562454454389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8877553007431622     
 Born           1   3.0530003156752514E-002
 Born           2   5.7427967281538338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5078084295883456     
 Born           1   3.0530003156731416E-002
 Born           2   5.7427967268990338E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7827520616450849     
 Born           1   3.0530003156741373E-002
 Born           2   5.7427967279463508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8949969542596805     
 Born           1   3.1682864628869281E-002
 Born           2   6.1467562452425048E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0097891407748643     
 Born           1   3.0530003156720605E-002
 Born           2   5.7427967283017482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7827520616405517     
 Born           1   3.0530003156724019E-002
 Born           2   5.7427967284384654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0098955577586795     
 Born           1   3.1682864628872355E-002
 Born           2   6.1467562450085339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8877553007433439     
 Born           1   3.0530003156740617E-002
 Born           2   5.7427967287762038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7827520616450458     
 Born           1   3.0530003156736700E-002
 Born           2   5.7427967275702254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5078084295875018     
 Born           1   3.0530003156754248E-002
 Born           2   5.7427967272972288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8949969542593741     
 Born           1   3.1682864628878996E-002
 Born           2   6.1467562451476154E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.28299746602204     
 Born           1   2.4385803564300795E-002
 Born           2   3.5850000360278340E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.046431821034306     
 Born           1   3.1682864628868004E-002
 Born           2   6.1467562454454389E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8877553007431622     
 Born           1   3.0530003156752514E-002
 Born           2   5.7427967281538338E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5078084295883456     
 Born           1   3.0530003156731416E-002
 Born           2   5.7427967268990338E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7827520616450849     
 Born           1   3.0530003156741373E-002
 Born           2   5.7427967279463508E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8949969542596805     
 Born           1   3.1682864628869281E-002
 Born           2   6.1467562452425048E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0097891407748643     
 Born           1   3.0530003156720605E-002
 Born           2   5.7427967283017482E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7827520616405517     
 Born           1   3.0530003156724019E-002
 Born           2   5.7427967284384654E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0098955577586795     
 Born           1   3.1682864628872355E-002
 Born           2   6.1467562450085339E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8877553007433439     
 Born           1   3.0530003156740617E-002
 Born           2   5.7427967287762038E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7827520616450458     
 Born           1   3.0530003156736700E-002
 Born           2   5.7427967275702254E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5078084295875018     
 Born           1   3.0530003156754248E-002
 Born           2   5.7427967272972288E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8949969542593741     
 Born           1   3.1682864628878996E-002
 Born           2   6.1467562451476154E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   65.006489627245557     
 Born           1   2.4152053449121580E-002
 Born           2   3.5880693027794015E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.168748538502113     
 Born           1   3.1497607816205905E-002
 Born           2   6.1780992573876262E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8205081866910939     
 Born           1   3.0345043325555068E-002
 Born           2   5.7708420386263828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4495293852537849     
 Born           1   3.0345043325530764E-002
 Born           2   5.7708420390943286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6482246080705538     
 Born           1   3.0345043325549576E-002
 Born           2   5.7708420391035111E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8277166427387659     
 Born           1   3.1497607816209160E-002
 Born           2   6.1780992569508269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8932631348440196     
 Born           1   3.0345043325535243E-002
 Born           2   5.7708420379030465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6482246080660818     
 Born           1   3.0345043325531704E-002
 Born           2   5.7708420389439436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8933694771356322     
 Born           1   3.1497607816208806E-002
 Born           2   6.1780992571210737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8205081866912618     
 Born           1   3.0345043325541710E-002
 Born           2   5.7708420396744316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6482246080705147     
 Born           1   3.0345043325535434E-002
 Born           2   5.7708420383026956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4495293852529247     
 Born           1   3.0345043325551310E-002
 Born           2   5.7708420386801864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8277166427384719     
 Born           1   3.1497607816194553E-002
 Born           2   6.1780992573633035E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.82269429445284     
 Born           1   2.4152053449121580E-002
 Born           2   3.5880693027794015E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.168748538502113     
 Born           1   3.1497607816205905E-002
 Born           2   6.1780992573876262E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8205081866910939     
 Born           1   3.0345043325555068E-002
 Born           2   5.7708420386263828E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4495293852537849     
 Born           1   3.0345043325530764E-002
 Born           2   5.7708420390943286E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6482246080705538     
 Born           1   3.0345043325549576E-002
 Born           2   5.7708420391035111E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8277166427387659     
 Born           1   3.1497607816209160E-002
 Born           2   6.1780992569508269E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8932631348440196     
 Born           1   3.0345043325535243E-002
 Born           2   5.7708420379030465E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6482246080660818     
 Born           1   3.0345043325531704E-002
 Born           2   5.7708420389439436E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8933694771356322     
 Born           1   3.1497607816208806E-002
 Born           2   6.1780992571210737E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8205081866912618     
 Born           1   3.0345043325541710E-002
 Born           2   5.7708420396744316E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6482246080705147     
 Born           1   3.0345043325535434E-002
 Born           2   5.7708420383026956E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4495293852529247     
 Born           1   3.0345043325551310E-002
 Born           2   5.7708420386801864E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8277166427384719     
 Born           1   3.1497607816194553E-002
 Born           2   6.1780992573633035E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   61.005665257315648     
 Born           1   2.3693803965842131E-002
 Born           2   3.5539640853125666E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.077661413313267     
 Born           1   3.1014610484572311E-002
 Born           2   6.1445012045577689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7322160490372869     
 Born           1   2.9873889674421460E-002
 Born           2   5.7383469840678159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3729580499451530     
 Born           1   2.9873889674402777E-002
 Born           2   5.7383469840504958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4715360893593692     
 Born           1   2.9873889674420340E-002
 Born           2   5.7383469842951345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7393202882755840     
 Born           1   3.1014610484570340E-002
 Born           2   6.1445012041044572E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7402091465735179     
 Born           1   2.9873889674393271E-002
 Born           2   5.7383469835267225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4715360893550109     
 Born           1   2.9873889674405241E-002
 Born           2   5.7383469840609699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7403143147788729     
 Born           1   3.1014610484570569E-002
 Born           2   6.1445012039957524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7322160490374503     
 Born           1   2.9873889674412298E-002
 Born           2   5.7383469842767390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4715360893593337     
 Born           1   2.9873889674396328E-002
 Born           2   5.7383469841125962E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3729580499443061     
 Born           1   2.9873889674414546E-002
 Born           2   5.7383469839608872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7393202882753029     
 Born           1   3.1014610484570312E-002
 Born           2   6.1445012040041197E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.22476315987774     
 Born           1   2.3693803965842131E-002
 Born           2   3.5539640853125666E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.077661413313267     
 Born           1   3.1014610484572311E-002
 Born           2   6.1445012045577689E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7322160490372869     
 Born           1   2.9873889674421460E-002
 Born           2   5.7383469840678159E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3729580499451530     
 Born           1   2.9873889674402777E-002
 Born           2   5.7383469840504958E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4715360893593692     
 Born           1   2.9873889674420340E-002
 Born           2   5.7383469842951345E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7393202882755840     
 Born           1   3.1014610484570340E-002
 Born           2   6.1445012041044572E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7402091465735179     
 Born           1   2.9873889674393271E-002
 Born           2   5.7383469835267225E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4715360893550109     
 Born           1   2.9873889674405241E-002
 Born           2   5.7383469840609699E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7403143147788729     
 Born           1   3.1014610484570569E-002
 Born           2   6.1445012039957524E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7322160490374503     
 Born           1   2.9873889674412298E-002
 Born           2   5.7383469842767390E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4715360893593337     
 Born           1   2.9873889674396328E-002
 Born           2   5.7383469841125962E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3729580499443061     
 Born           1   2.9873889674414546E-002
 Born           2   5.7383469839608872E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7393202882753029     
 Born           1   3.1014610484570312E-002
 Born           2   6.1445012040041197E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.530618743481114     
 Born           1   2.3105987785025726E-002
 Born           2   3.4953803715766482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.8400109985172364     
 Born           1   3.0347056657401953E-002
 Born           2   6.0655639097177253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6347121348978964     
 Born           1   2.9225821930158311E-002
 Born           2   5.6636670515661391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2883675862588149     
 Born           1   2.9225821930142774E-002
 Born           2   5.6636670520159630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2763791125320463     
 Born           1   2.9225821930163411E-002
 Born           2   5.6636670515517822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6416672495103413     
 Born           1   3.0347056657400947E-002
 Born           2   6.0655639097140370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5711522083011573     
 Born           1   2.9225821930131332E-002
 Born           2   5.6636670520584034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2763791125277981     
 Born           1   2.9225821930148874E-002
 Born           2   5.6636670517054001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5712554761679707     
 Born           1   3.0347056657399139E-002
 Born           2   6.0655639099069369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6347121348980505     
 Born           1   2.9225821930162682E-002
 Born           2   5.6636670521431752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2763791125320054     
 Born           1   2.9225821930139190E-002
 Born           2   5.6636670519893702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2883675862579742     
 Born           1   2.9225821930160871E-002
 Born           2   5.6636670516033800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6416672495100708     
 Born           1   3.0347056657392093E-002
 Born           2   6.0655639112518314E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   668.79206215258239     
 Born           1   2.3105987785025726E-002
 Born           2   3.4953803715766482E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.8400109985172364     
 Born           1   3.0347056657401953E-002
 Born           2   6.0655639097177253E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6347121348978964     
 Born           1   2.9225821930158311E-002
 Born           2   5.6636670515661391E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2883675862588149     
 Born           1   2.9225821930142774E-002
 Born           2   5.6636670520159630E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2763791125320463     
 Born           1   2.9225821930163411E-002
 Born           2   5.6636670515517822E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6416672495103413     
 Born           1   3.0347056657400947E-002
 Born           2   6.0655639097140370E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5711522083011573     
 Born           1   2.9225821930131332E-002
 Born           2   5.6636670520584034E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2763791125277981     
 Born           1   2.9225821930148874E-002
 Born           2   5.6636670517054001E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5712554761679707     
 Born           1   3.0347056657399139E-002
 Born           2   6.0655639099069369E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6347121348980505     
 Born           1   2.9225821930162682E-002
 Born           2   5.6636670521431752E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2763791125320054     
 Born           1   2.9225821930139190E-002
 Born           2   5.6636670519893702E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2883675862579742     
 Born           1   2.9225821930160871E-002
 Born           2   5.6636670516033800E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6416672495100708     
 Born           1   3.0347056657392093E-002
 Born           2   6.0655639112518314E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.465703923104620     
 Born           1   2.2493014725372813E-002
 Born           2   3.4271951344372486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5433524390977258     
 Born           1   2.9625672195743115E-002
 Born           2   5.9656613026579409E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5403716468541226     
 Born           1   2.8526893357258588E-002
 Born           2   5.5695919344135556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2065044878991191     
 Born           1   2.8526893357238157E-002
 Born           2   5.5695919339168901E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0875345746054874     
 Born           1   2.8526893357259976E-002
 Born           2   5.5695919339112156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5471632199474641     
 Born           1   2.9625672195747549E-002
 Born           2   5.9656613027931782E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4075606701471264     
 Born           1   2.8526893357240814E-002
 Born           2   5.5695919340158364E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0875345746013778     
 Born           1   2.8526893357242129E-002
 Born           2   5.5695919338514368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4076617579150410     
 Born           1   2.9625672195747837E-002
 Born           2   5.9656613031377430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5403716468542621     
 Born           1   2.8526893357254716E-002
 Born           2   5.5695919340599153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0875345746054634     
 Born           1   2.8526893357242507E-002
 Born           2   5.5695919335035963E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2065044878982931     
 Born           1   2.8526893357264490E-002
 Born           2   5.5695919339636497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5471632199471994     
 Born           1   2.9625672195755799E-002
 Born           2   5.9656613016375616E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.31589753605010     
 Born           1   2.2493014725372813E-002
 Born           2   3.4271951344372486E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5433524390977258     
 Born           1   2.9625672195743115E-002
 Born           2   5.9656613026579409E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5403716468541226     
 Born           1   2.8526893357258588E-002
 Born           2   5.5695919344135556E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2065044878991191     
 Born           1   2.8526893357238157E-002
 Born           2   5.5695919339168901E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0875345746054874     
 Born           1   2.8526893357259976E-002
 Born           2   5.5695919339112156E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5471632199474641     
 Born           1   2.9625672195747549E-002
 Born           2   5.9656613027931782E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.4075606701471264     
 Born           1   2.8526893357240814E-002
 Born           2   5.5695919340158364E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0875345746013778     
 Born           1   2.8526893357242129E-002
 Born           2   5.5695919338514368E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.4076617579150410     
 Born           1   2.9625672195747837E-002
 Born           2   5.9656613031377430E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5403716468542621     
 Born           1   2.8526893357254716E-002
 Born           2   5.5695919340599153E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0875345746054634     
 Born           1   2.8526893357242507E-002
 Born           2   5.5695919335035963E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2065044878982931     
 Born           1   2.8526893357264490E-002
 Born           2   5.5695919339636497E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5471632199471994     
 Born           1   2.9625672195755799E-002
 Born           2   5.9656613016375616E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.635540054502862     
 Born           1   2.1945299110448749E-002
 Born           2   3.3628191543953710E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2566589391291956     
 Born           1   2.8967677565001255E-002
 Born           2   5.8676185140451383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4595568899087583     
 Born           1   2.7890043414575062E-002
 Born           2   5.4774455164117491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1363690859055708     
 Born           1   2.7890043414561951E-002
 Born           2   5.4774455150494742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9257546630957378     
 Born           1   2.7890043414572515E-002
 Born           2   5.4774455155320153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4661980814603339     
 Born           1   2.8967677565002150E-002
 Born           2   5.8676185143440881E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2674130460140969     
 Born           1   2.7890043414555143E-002
 Born           2   5.4774455156108320E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9257546630917428     
 Born           1   2.7890043414560913E-002
 Born           2   5.4774455150685066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2675120839146103     
 Born           1   2.8967677564997983E-002
 Born           2   5.8676185142905610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4595568899088978     
 Born           1   2.7890043414578111E-002
 Born           2   5.4774455154799438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9257546630957112     
 Born           1   2.7890043414561340E-002
 Born           2   5.4774455148711168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1363690859047622     
 Born           1   2.7890043414570877E-002
 Born           2   5.4774455160799893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4661980814600803     
 Born           1   2.8967677564997379E-002
 Born           2   5.8676185148865849E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.67499061675937     
 Born           1   2.1945299110448749E-002
 Born           2   3.3628191543953710E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2566589391291956     
 Born           1   2.8967677565001255E-002
 Born           2   5.8676185140451383E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4595568899087583     
 Born           1   2.7890043414575062E-002
 Born           2   5.4774455164117491E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1363690859055708     
 Born           1   2.7890043414561951E-002
 Born           2   5.4774455150494742E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9257546630957378     
 Born           1   2.7890043414572515E-002
 Born           2   5.4774455155320153E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4661980814603339     
 Born           1   2.8967677565002150E-002
 Born           2   5.8676185143440881E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2674130460140969     
 Born           1   2.7890043414555143E-002
 Born           2   5.4774455156108320E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9257546630917428     
 Born           1   2.7890043414560913E-002
 Born           2   5.4774455150685066E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2675120839146103     
 Born           1   2.8967677564997983E-002
 Born           2   5.8676185142905610E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4595568899088978     
 Born           1   2.7890043414578111E-002
 Born           2   5.4774455154799438E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9257546630957112     
 Born           1   2.7890043414561340E-002
 Born           2   5.4774455148711168E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1363690859047622     
 Born           1   2.7890043414570877E-002
 Born           2   5.4774455160799893E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4661980814600803     
 Born           1   2.8967677564997379E-002
 Born           2   5.8676185148865849E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.615885626669883     
 Born           1   2.1528876063503826E-002
 Born           2   3.3123654714054748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0293802310423033     
 Born           1   2.8461137748683463E-002
 Born           2   5.7891556174783554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3996107858614817     
 Born           1   2.7400066927486907E-002
 Born           2   5.4037724474313499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0843403810515411     
 Born           1   2.7400066927465112E-002
 Born           2   5.4037724482496867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8057461139870359     
 Born           1   2.7400066927480447E-002
 Born           2   5.4037724480831227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4061356477979481     
 Born           1   2.8461137748682273E-002
 Born           2   5.7891556182408192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1634506379912963     
 Born           1   2.7400066927469675E-002
 Born           2   5.4037724474866930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8057461139831181     
 Born           1   2.7400066927467510E-002
 Born           2   5.4037724483874942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1635480706436629     
 Born           1   2.8461137748683290E-002
 Born           2   5.7891556181855995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3996107858616056     
 Born           1   2.7400066927478896E-002
 Born           2   5.4037724480332623E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8057461139869986     
 Born           1   2.7400066927466875E-002
 Born           2   5.4037724473181774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0843403810507311     
 Born           1   2.7400066927478657E-002
 Born           2   5.4037724482066147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4061356477977114     
 Born           1   2.8461137748684567E-002
 Born           2   5.7891556166753445E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   589.88342268296913     
 Born           1   2.1528876063503826E-002
 Born           2   3.3123654714054748E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0293802310423033     
 Born           1   2.8461137748683463E-002
 Born           2   5.7891556174783554E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3996107858614817     
 Born           1   2.7400066927486907E-002
 Born           2   5.4037724474313499E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0843403810515411     
 Born           1   2.7400066927465112E-002
 Born           2   5.4037724482496867E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8057461139870359     
 Born           1   2.7400066927480447E-002
 Born           2   5.4037724480831227E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4061356477979481     
 Born           1   2.8461137748682273E-002
 Born           2   5.7891556182408192E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1634506379912963     
 Born           1   2.7400066927469675E-002
 Born           2   5.4037724474866930E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8057461139831181     
 Born           1   2.7400066927467510E-002
 Born           2   5.4037724483874942E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1635480706436629     
 Born           1   2.8461137748683290E-002
 Born           2   5.7891556181855995E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3996107858616056     
 Born           1   2.7400066927478896E-002
 Born           2   5.4037724480332623E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8057461139869986     
 Born           1   2.7400066927466875E-002
 Born           2   5.4037724473181774E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0843403810507311     
 Born           1   2.7400066927478657E-002
 Born           2   5.4037724482066147E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4061356477977114     
 Born           1   2.8461137748684567E-002
 Born           2   5.7891556166753445E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.710014997611594     
 Born           1   2.1285176418322099E-002
 Born           2   3.2823556794046037E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8938148839893127     
 Born           1   2.8162601210573544E-002
 Born           2   5.7419630694664551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3650031699680456     
 Born           1   2.7111382970681965E-002
 Born           2   5.3594824725930637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0543021622746913     
 Born           1   2.7111382970663376E-002
 Born           2   5.3594824724996861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7364621248203393     
 Born           1   2.7111382970677590E-002
 Born           2   5.3594824727387832E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3714592809566901     
 Born           1   2.8162601210584236E-002
 Born           2   5.7419630696287378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1034302537883214     
 Born           1   2.7111382970659983E-002
 Born           2   5.3594824731687100E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7364621248164607     
 Born           1   2.7111382970665173E-002
 Born           2   5.3594824729009887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1035267314978334     
 Born           1   2.8162601210579188E-002
 Born           2   5.7419630696870998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3650031699681828     
 Born           1   2.7111382970681556E-002
 Born           2   5.3594824733999839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7364621248203074     
 Born           1   2.7111382970663948E-002
 Born           2   5.3594824728568162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0543021622738924     
 Born           1   2.7111382970682843E-002
 Born           2   5.3594824728017306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3714592809564556     
 Born           1   2.8162601210567160E-002
 Born           2   5.7419630688468966E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.36417328314997     
 Born           1   2.1285176418322099E-002
 Born           2   3.2823556794046037E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8938148839893127     
 Born           1   2.8162601210573544E-002
 Born           2   5.7419630694664551E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3650031699680456     
 Born           1   2.7111382970681965E-002
 Born           2   5.3594824725930637E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0543021622746913     
 Born           1   2.7111382970663376E-002
 Born           2   5.3594824724996861E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7364621248203393     
 Born           1   2.7111382970677590E-002
 Born           2   5.3594824727387832E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3714592809566901     
 Born           1   2.8162601210584236E-002
 Born           2   5.7419630696287378E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1034302537883214     
 Born           1   2.7111382970659983E-002
 Born           2   5.3594824731687100E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7364621248164607     
 Born           1   2.7111382970665173E-002
 Born           2   5.3594824729009887E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1035267314978334     
 Born           1   2.8162601210579188E-002
 Born           2   5.7419630696870998E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3650031699681828     
 Born           1   2.7111382970681556E-002
 Born           2   5.3594824733999839E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7364621248203074     
 Born           1   2.7111382970663948E-002
 Born           2   5.3594824728568162E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0543021622738924     
 Born           1   2.7111382970682843E-002
 Born           2   5.3594824728017306E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3714592809564556     
 Born           1   2.8162601210567160E-002
 Born           2   5.7419630688468966E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.405389826363361     
 Born           1   2.0308445027216925E-002
 Born           2   3.1592570636754725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3391113021258878     
 Born           1   2.6953252234669333E-002
 Born           2   5.5452544335568181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2290426838445443     
 Born           1   2.5942475087506797E-002
 Born           2   5.1749959122653493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9362845972917659     
 Born           1   2.5942475087483000E-002
 Born           2   5.1749959127394039E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4642614064248436     
 Born           1   2.5942475087493897E-002
 Born           2   5.1749959130766924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2352190732937625     
 Born           1   2.6953252234667577E-002
 Born           2   5.5452544340593925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8676226273816710     
 Born           1   2.5942475087483242E-002
 Born           2   5.1749959128981765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4642614064211728     
 Born           1   2.5942475087480949E-002
 Born           2   5.1749959130962514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8677151829700640     
 Born           1   2.6953252234660819E-002
 Born           2   5.5452544337955587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2290426838446624     
 Born           1   2.5942475087492537E-002
 Born           2   5.1749959133365275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4642614064248205     
 Born           1   2.5942475087484942E-002
 Born           2   5.1749959125324134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9362845972910003     
 Born           1   2.5942475087497197E-002
 Born           2   5.1749959131518012E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2352190732935364     
 Born           1   2.6953252234665995E-002
 Born           2   5.5452544333611460E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.07884337979988     
 Born           1   2.0308445027216925E-002
 Born           2   3.1592570636754725E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.3391113021258878     
 Born           1   2.6953252234669333E-002
 Born           2   5.5452544335568181E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2290426838445443     
 Born           1   2.5942475087506797E-002
 Born           2   5.1749959122653493E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9362845972917659     
 Born           1   2.5942475087483000E-002
 Born           2   5.1749959127394039E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4642614064248436     
 Born           1   2.5942475087493897E-002
 Born           2   5.1749959130766924E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2352190732937625     
 Born           1   2.6953252234667577E-002
 Born           2   5.5452544340593925E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8676226273816710     
 Born           1   2.5942475087483242E-002
 Born           2   5.1749959128981765E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4642614064211728     
 Born           1   2.5942475087480949E-002
 Born           2   5.1749959130962514E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8677151829700640     
 Born           1   2.6953252234660819E-002
 Born           2   5.5452544337955587E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2290426838446624     
 Born           1   2.5942475087492537E-002
 Born           2   5.1749959133365275E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4642614064248205     
 Born           1   2.5942475087484942E-002
 Born           2   5.1749959125324134E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9362845972910003     
 Born           1   2.5942475087497197E-002
 Born           2   5.1749959131518012E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2352190732935364     
 Born           1   2.6953252234665995E-002
 Born           2   5.5452544333611460E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.62071534670091     
 Born           1   1.6837011467298137E-002
 Born           2   2.6986103989384858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3645024832931227     
 Born           1   2.2541867274067987E-002
 Born           2   4.7822885062249547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7685108996307515     
 Born           1   2.1682956655141295E-002
 Born           2   4.4604156138069774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5364532709636347     
 Born           1   2.1682956655132674E-002
 Born           2   4.4604156141092008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5421639344916134     
 Born           1   2.1682956655142763E-002
 Born           2   4.4604156142881789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7736534707373610     
 Born           1   2.2541867274072102E-002
 Born           2   4.7822885054143977E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0687959267417657     
 Born           1   2.1682956655125742E-002
 Born           2   4.4604156144602987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5421639344886167     
 Born           1   2.1682956655127983E-002
 Born           2   4.4604156140344478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0688736672516832     
 Born           1   2.2541867274064733E-002
 Born           2   4.7822885062849477E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7685108996308425     
 Born           1   2.1682956655142409E-002
 Born           2   4.4604156142949944E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5421639344915881     
 Born           1   2.1682956655128913E-002
 Born           2   4.4604156143227683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5364532709629810     
 Born           1   2.1682956655141233E-002
 Born           2   4.4604156138758852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7736534707371865     
 Born           1   2.2541867274069739E-002
 Born           2   4.7822885051929033E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.51633141857945     
 Born           1   1.6837011467298137E-002
 Born           2   2.6986103989384858E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3645024832931227     
 Born           1   2.2541867274067987E-002
 Born           2   4.7822885062249547E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7685108996307515     
 Born           1   2.1682956655141295E-002
 Born           2   4.4604156138069774E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5364532709636347     
 Born           1   2.1682956655132674E-002
 Born           2   4.4604156141092008E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5421639344916134     
 Born           1   2.1682956655142763E-002
 Born           2   4.4604156142881789E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7736534707373610     
 Born           1   2.2541867274072102E-002
 Born           2   4.7822885054143977E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0687959267417657     
 Born           1   2.1682956655125742E-002
 Born           2   4.4604156144602987E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5421639344886167     
 Born           1   2.1682956655127983E-002
 Born           2   4.4604156140344478E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0688736672516832     
 Born           1   2.2541867274064733E-002
 Born           2   4.7822885062849477E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7685108996308425     
 Born           1   2.1682956655142409E-002
 Born           2   4.4604156142949944E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5421639344915881     
 Born           1   2.1682956655128913E-002
 Born           2   4.4604156143227683E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5364532709629810     
 Born           1   2.1682956655141233E-002
 Born           2   4.4604156138758852E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7736534707371865     
 Born           1   2.2541867274069739E-002
 Born           2   4.7822885051929033E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.857966741523256     
 Born           1   1.3542294458814899E-002
 Born           2   2.2412074779986763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6511218099698537     
 Born           1   1.8254935517104907E-002
 Born           2   4.0017535599938695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3535563765719714     
 Born           1   1.7547386376988692E-002
 Born           2   3.7301682602272369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1761072245725712     
 Born           1   1.7547386376970099E-002
 Born           2   3.7301682609362488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7112279347291994     
 Born           1   1.7547386376985157E-002
 Born           2   3.7301682606040689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3576720949866794     
 Born           1   1.8254935517108800E-002
 Born           2   4.0017535599937726E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3489294736202555     
 Born           1   1.7547386376974162E-002
 Born           2   3.7301682605334996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7112279347268595     
 Born           1   1.7547386376972764E-002
 Born           2   3.7301682605825089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3489921723770526     
 Born           1   1.8254935517108464E-002
 Born           2   4.0017535598527653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3535563765720344     
 Born           1   1.7547386376988303E-002
 Born           2   3.7301682603503995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7112279347291781     
 Born           1   1.7547386376971182E-002
 Born           2   3.7301682606254189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1761072245720359     
 Born           1   1.7547386376988466E-002
 Born           2   3.7301682603421813E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3576720949865406     
 Born           1   1.8254935517105515E-002
 Born           2   4.0017535600696654E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.18806072956585     
 Born           1   1.3542294458814899E-002
 Born           2   2.2412074779986763E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6511218099698537     
 Born           1   1.8254935517104907E-002
 Born           2   4.0017535599938695E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3535563765719714     
 Born           1   1.7547386376988692E-002
 Born           2   3.7301682602272369E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1761072245725712     
 Born           1   1.7547386376970099E-002
 Born           2   3.7301682609362488E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7112279347291994     
 Born           1   1.7547386376985157E-002
 Born           2   3.7301682606040689E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3576720949866794     
 Born           1   1.8254935517108800E-002
 Born           2   4.0017535599937726E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3489294736202555     
 Born           1   1.7547386376974162E-002
 Born           2   3.7301682605334996E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7112279347268595     
 Born           1   1.7547386376972764E-002
 Born           2   3.7301682605825089E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3489921723770526     
 Born           1   1.8254935517108464E-002
 Born           2   4.0017535598527653E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3535563765720344     
 Born           1   1.7547386376988303E-002
 Born           2   3.7301682603503995E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7112279347291781     
 Born           1   1.7547386376971182E-002
 Born           2   3.7301682606254189E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1761072245720359     
 Born           1   1.7547386376988466E-002
 Born           2   3.7301682603421813E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3576720949865406     
 Born           1   1.8254935517105515E-002
 Born           2   4.0017535600696654E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.672625825276580     
 Born           1   1.3298260342172741E-002
 Born           2   2.2273166303170638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8121036900708516     
 Born           1   1.7984993375069563E-002
 Born           2   3.9887640312141043E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2917536573736406     
 Born           1   1.7283063768178179E-002
 Born           2   3.7173729295361790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1225418023975116     
 Born           1   1.7283063768165848E-002
 Born           2   3.7173729297781628E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5875866081668031     
 Born           1   1.7283063768178186E-002
 Born           2   3.7173729298595044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2958334932816908     
 Born           1   1.7984993375071409E-002
 Born           2   3.9887640313296389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2418317074589513     
 Born           1   1.7283063768165335E-002
 Born           2   3.7173729297234295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5875866081645222     
 Born           1   1.7283063768165723E-002
 Born           2   3.7173729299184030E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2418942638509596     
 Born           1   1.7984993375072790E-002
 Born           2   3.9887640305378190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2917536573737050     
 Born           1   1.7283063768174657E-002
 Born           2   3.7173729302365933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5875866081667835     
 Born           1   1.7283063768162577E-002
 Born           2   3.7173729300514556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1225418023969826     
 Born           1   1.7283063768179414E-002
 Born           2   3.7173729297696775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2958334932815661     
 Born           1   1.7984993375071388E-002
 Born           2   3.9887640308239914E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.66553784593862     
 Born           1   1.3298260342172741E-002
 Born           2   2.2273166303170638E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8121036900708516     
 Born           1   1.7984993375069563E-002
 Born           2   3.9887640312141043E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2917536573736406     
 Born           1   1.7283063768178179E-002
 Born           2   3.7173729295361790E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1225418023975116     
 Born           1   1.7283063768165848E-002
 Born           2   3.7173729297781628E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5875866081668031     
 Born           1   1.7283063768178186E-002
 Born           2   3.7173729298595044E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2958334932816908     
 Born           1   1.7984993375071409E-002
 Born           2   3.9887640313296389E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2418317074589513     
 Born           1   1.7283063768165335E-002
 Born           2   3.7173729297234295E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5875866081645222     
 Born           1   1.7283063768165723E-002
 Born           2   3.7173729299184030E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2418942638509596     
 Born           1   1.7984993375072790E-002
 Born           2   3.9887640305378190E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2917536573737050     
 Born           1   1.7283063768174657E-002
 Born           2   3.7173729302365933E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5875866081667835     
 Born           1   1.7283063768162577E-002
 Born           2   3.7173729300514556E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1225418023969826     
 Born           1   1.7283063768179414E-002
 Born           2   3.7173729297696775E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2958334932815661     
 Born           1   1.7984993375071388E-002
 Born           2   3.9887640308239914E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.254511077842643     
 Born           1   1.4232494999718653E-002
 Born           2   2.4027549703272880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9263207433396117     
 Born           1   1.9324974750389138E-002
 Born           2   4.3162896747781837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3389825962481574     
 Born           1   1.8566793120893505E-002
 Born           2   4.0223008465261245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1638027862888931     
 Born           1   1.8566793120881445E-002
 Born           2   4.0223008471191418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6824399427304360     
 Born           1   1.8566793120892378E-002
 Born           2   4.0223008472535164E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3434578279815266     
 Born           1   1.9324974750390283E-002
 Born           2   4.3162896749810555E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3240460066200059     
 Born           1   1.8566793120880505E-002
 Born           2   4.0223008471249151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6824399427279970     
 Born           1   1.8566793120884561E-002
 Born           2   4.0223008468913888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3241152635397024     
 Born           1   1.9324974750394717E-002
 Born           2   4.3162896742142745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3389825962482127     
 Born           1   1.8566793120896607E-002
 Born           2   4.0223008464119824E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6824399427304182     
 Born           1   1.8566793120881817E-002
 Born           2   4.0223008475435568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1638027862882869     
 Born           1   1.8566793120895059E-002
 Born           2   4.0223008465464181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3434578279813962     
 Born           1   1.9324974750388933E-002
 Born           2   4.3162896753715499E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.53883746182322     
 Born           1   1.4232494999718653E-002
 Born           2   2.4027549703272880E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9263207433396117     
 Born           1   1.9324974750389138E-002
 Born           2   4.3162896747781837E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3389825962481574     
 Born           1   1.8566793120893505E-002
 Born           2   4.0223008465261245E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1638027862888931     
 Born           1   1.8566793120881445E-002
 Born           2   4.0223008471191418E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6824399427304360     
 Born           1   1.8566793120892378E-002
 Born           2   4.0223008472535164E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3434578279815266     
 Born           1   1.9324974750390283E-002
 Born           2   4.3162896749810555E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3240460066200059     
 Born           1   1.8566793120880505E-002
 Born           2   4.0223008471249151E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6824399427279970     
 Born           1   1.8566793120884561E-002
 Born           2   4.0223008468913888E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3241152635397024     
 Born           1   1.9324974750394717E-002
 Born           2   4.3162896742142745E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3389825962482127     
 Born           1   1.8566793120896607E-002
 Born           2   4.0223008464119824E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6824399427304182     
 Born           1   1.8566793120881817E-002
 Born           2   4.0223008475435568E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1638027862882869     
 Born           1   1.8566793120895059E-002
 Born           2   4.0223008465464181E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3434578279813962     
 Born           1   1.9324974750388933E-002
 Born           2   4.3162896753715499E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.706365339962097     
 Born           1   1.5234925066898278E-002
 Born           2   2.5895643970441203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2371704321621095     
 Born           1   2.0771689835604245E-002
 Born           2   4.6674775720026565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3921385201649374     
 Born           1   1.9953081715747393E-002
 Born           2   4.3492883771843383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2102296725445914     
 Born           1   1.9953081715736037E-002
 Born           2   4.3492883775376357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7891832344443652     
 Born           1   1.9953081715749058E-002
 Born           2   4.3492883773705839E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3970451086404063     
 Born           1   2.0771689835603620E-002
 Born           2   4.6674775717957189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4165641372248947     
 Born           1   1.9953081715737047E-002
 Born           2   4.3492883774901273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7891832344417367     
 Born           1   1.9953081715735323E-002
 Born           2   4.3492883776695967E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4166406902914916     
 Born           1   2.0771689835601913E-002
 Born           2   4.6674775721378998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3921385201650001     
 Born           1   1.9953081715744853E-002
 Born           2   4.3492883781700698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7891832344443444     
 Born           1   1.9953081715735014E-002
 Born           2   4.3492883775317478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2102296725439237     
 Born           1   1.9953081715747615E-002
 Born           2   4.3492883771169463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3970451086402607     
 Born           1   2.0771689835604141E-002
 Born           2   4.6674775712981060E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.40754430110246     
 Born           1   1.5234925066898278E-002
 Born           2   2.5895643970441203E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2371704321621095     
 Born           1   2.0771689835604245E-002
 Born           2   4.6674775720026565E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3921385201649374     
 Born           1   1.9953081715747393E-002
 Born           2   4.3492883771843383E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2102296725445914     
 Born           1   1.9953081715736037E-002
 Born           2   4.3492883775376357E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7891832344443652     
 Born           1   1.9953081715749058E-002
 Born           2   4.3492883773705839E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3970451086404063     
 Born           1   2.0771689835603620E-002
 Born           2   4.6674775717957189E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4165641372248947     
 Born           1   1.9953081715737047E-002
 Born           2   4.3492883774901273E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7891832344417367     
 Born           1   1.9953081715735323E-002
 Born           2   4.3492883776695967E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4166406902914916     
 Born           1   2.0771689835601913E-002
 Born           2   4.6674775721378998E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3921385201650001     
 Born           1   1.9953081715744853E-002
 Born           2   4.3492883781700698E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7891832344443444     
 Born           1   1.9953081715735014E-002
 Born           2   4.3492883775317478E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2102296725439237     
 Born           1   1.9953081715747615E-002
 Born           2   4.3492883771169463E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3970451086402607     
 Born           1   2.0771689835604141E-002
 Born           2   4.6674775712981060E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.917832148892657     
 Born           1   1.6256854761802081E-002
 Born           2   2.7787868741655501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7045043231528929     
 Born           1   2.2257837277972547E-002
 Born           2   5.0261581438940423E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4488528346944289     
 Born           1   2.1377426349203182E-002
 Born           2   4.6832789935806283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2597520598191578     
 Born           1   2.1377426349183232E-002
 Born           2   4.6832789927040454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9030582133086305     
 Born           1   2.1377426349202113E-002
 Born           2   4.6832789934454465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4542056644156167     
 Born           1   2.2257837277975687E-002
 Born           2   5.0261581436239255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5152617141141778     
 Born           1   2.1377426349178920E-002
 Born           2   4.6832789940103613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9030582133058478     
 Born           1   2.1377426349179728E-002
 Born           2   4.6832789935941896E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5153458003589844     
 Born           1   2.2257837277975312E-002
 Born           2   5.0261581434036333E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4488528346944822     
 Born           1   2.1377426349198158E-002
 Born           2   4.6832789935136734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9030582133086247     
 Born           1   2.1377426349180408E-002
 Born           2   4.6832789941275581E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2597520598184220     
 Born           1   2.1377426349199247E-002
 Born           2   4.6832789937477248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4542056644154804     
 Born           1   2.2257837277967017E-002
 Born           2   5.0261581438089907E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.85536836219961     
 Born           1   1.6256854761802081E-002
 Born           2   2.7787868741655501E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7045043231528929     
 Born           1   2.2257837277972547E-002
 Born           2   5.0261581438940423E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4488528346944289     
 Born           1   2.1377426349203182E-002
 Born           2   4.6832789935806283E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2597520598191578     
 Born           1   2.1377426349183232E-002
 Born           2   4.6832789927040454E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9030582133086305     
 Born           1   2.1377426349202113E-002
 Born           2   4.6832789934454465E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4542056644156167     
 Born           1   2.2257837277975687E-002
 Born           2   5.0261581436239255E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5152617141141778     
 Born           1   2.1377426349178920E-002
 Born           2   4.6832789940103613E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9030582133058478     
 Born           1   2.1377426349179728E-002
 Born           2   4.6832789935941896E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5153458003589844     
 Born           1   2.2257837277975312E-002
 Born           2   5.0261581434036333E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4488528346944822     
 Born           1   2.1377426349198158E-002
 Born           2   4.6832789935136734E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9030582133086247     
 Born           1   2.1377426349180408E-002
 Born           2   4.6832789941275581E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2597520598184220     
 Born           1   2.1377426349199247E-002
 Born           2   4.6832789937477248E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4542056644154804     
 Born           1   2.2257837277967017E-002
 Born           2   5.0261581438089907E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.538398119757275     
 Born           1   1.7212320425575883E-002
 Born           2   2.9547882250146654E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.212003834995025     
 Born           1   2.3659539343928469E-002
 Born           2   5.3628829493739703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5041578249897452     
 Born           1   2.2721048702301662E-002
 Born           2   4.9968464519040569E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3080325301189830     
 Born           1   2.2721048702292572E-002
 Born           2   4.9968464519379627E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0140907341543524     
 Born           1   2.2721048702309420E-002
 Born           2   4.9968464513225106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5099330785871927     
 Born           1   2.3659539343933517E-002
 Born           2   5.3628829490125027E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6114940294794620     
 Born           1   2.2721048702287337E-002
 Born           2   4.9968464521756503E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0140907341513876     
 Born           1   2.2721048702291670E-002
 Born           2   4.9968464511966293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6115852328968403     
 Born           1   2.3659539343925257E-002
 Born           2   5.3628829498922101E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5041578249897947     
 Born           1   2.2721048702302932E-002
 Born           2   4.9968464522109051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0140907341543195     
 Born           1   2.2721048702295316E-002
 Born           2   4.9968464511983044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3080325301181643     
 Born           1   2.2721048702295566E-002
 Born           2   4.9968464519570995E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5099330785870488     
 Born           1   2.3659539343930770E-002
 Born           2   5.3628829491076374E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.57633664516163     
 Born           1   1.7212320425575883E-002
 Born           2   2.9547882250146654E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.212003834995025     
 Born           1   2.3659539343928469E-002
 Born           2   5.3628829493739703E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5041578249897452     
 Born           1   2.2721048702301662E-002
 Born           2   4.9968464519040569E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3080325301189830     
 Born           1   2.2721048702292572E-002
 Born           2   4.9968464519379627E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0140907341543524     
 Born           1   2.2721048702309420E-002
 Born           2   4.9968464513225106E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5099330785871927     
 Born           1   2.3659539343933517E-002
 Born           2   5.3628829490125027E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6114940294794620     
 Born           1   2.2721048702287337E-002
 Born           2   4.9968464521756503E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0140907341513876     
 Born           1   2.2721048702291670E-002
 Born           2   4.9968464511966293E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6115852328968403     
 Born           1   2.3659539343925257E-002
 Born           2   5.3628829498922101E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5041578249897947     
 Born           1   2.2721048702302932E-002
 Born           2   4.9968464522109051E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0140907341543195     
 Born           1   2.2721048702295316E-002
 Born           2   4.9968464511983044E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3080325301181643     
 Born           1   2.2721048702295566E-002
 Born           2   4.9968464519570995E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5099330785870488     
 Born           1   2.3659539343930770E-002
 Born           2   5.3628829491076374E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.827746951017616     
 Born           1   1.7978427389862699E-002
 Born           2   3.0953441661050607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.546304124960150     
 Born           1   2.4793952049520777E-002
 Born           2   5.6344092962682787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5502202783311851     
 Born           1   2.3808592973027155E-002
 Born           2   5.2497131915262556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3482356495403538     
 Born           1   2.3808592973003452E-002
 Born           2   5.2497131917258986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1065577251373742     
 Born           1   2.3808592973022766E-002
 Born           2   5.2497131918867915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5563375148175387     
 Born           1   2.4793952049526533E-002
 Born           2   5.6344092963302767E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6916342661366177     
 Born           1   2.3808592973010835E-002
 Born           2   5.2497131919008156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1065577251342322     
 Born           1   2.3808592973006134E-002
 Born           2   5.2497131916968420E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6917312202897232     
 Born           1   2.4793952049516448E-002
 Born           2   5.6344092969808834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5502202783312355     
 Born           1   2.3808592973027693E-002
 Born           2   5.2497131915878187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1065577251373457     
 Born           1   2.3808592973003924E-002
 Born           2   5.2497131922014202E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3482356495394938     
 Born           1   2.3808592973022853E-002
 Born           2   5.2497131917130826E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5563375148174010     
 Born           1   2.4793952049523862E-002
 Born           2   5.6344092967088483E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.64986337177857     
 Born           1   1.7978427389862699E-002
 Born           2   3.0953441661050607E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.546304124960150     
 Born           1   2.4793952049520777E-002
 Born           2   5.6344092962682787E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5502202783311851     
 Born           1   2.3808592973027155E-002
 Born           2   5.2497131915262556E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3482356495403538     
 Born           1   2.3808592973003452E-002
 Born           2   5.2497131917258986E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1065577251373742     
 Born           1   2.3808592973022766E-002
 Born           2   5.2497131918867915E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5563375148175387     
 Born           1   2.4793952049526533E-002
 Born           2   5.6344092963302767E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6916342661366177     
 Born           1   2.3808592973010835E-002
 Born           2   5.2497131919008156E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1065577251342322     
 Born           1   2.3808592973006134E-002
 Born           2   5.2497131916968420E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6917312202897232     
 Born           1   2.4793952049516448E-002
 Born           2   5.6344092969808834E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5502202783312355     
 Born           1   2.3808592973027693E-002
 Born           2   5.2497131915878187E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1065577251373457     
 Born           1   2.3808592973003924E-002
 Born           2   5.2497131922014202E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3482356495394938     
 Born           1   2.3808592973022853E-002
 Born           2   5.2497131917130826E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5563375148174010     
 Born           1   2.4793952049523862E-002
 Born           2   5.6344092967088483E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.683113249644450     
 Born           1   1.8419637488715321E-002
 Born           2   3.1760236687062664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.429555422886445     
 Born           1   2.5454132129474179E-002
 Born           2   5.7919383957483279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5778075339707085     
 Born           1   2.4441564769732780E-002
 Born           2   5.3964231992108223E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3723077660162324     
 Born           1   2.4441564769706204E-002
 Born           2   5.3964231996693930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1619304424941350     
 Born           1   2.4441564769727864E-002
 Born           2   5.3964231998445269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5841229165331923     
 Born           1   2.5454132129471903E-002
 Born           2   5.7919383962225403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7396244076345981     
 Born           1   2.4441564769705271E-002
 Born           2   5.3964231999218089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1619304424909287     
 Born           1   2.4441564769701645E-002
 Born           2   5.3964232002487256E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7397246861088318     
 Born           1   2.5454132129472250E-002
 Born           2   5.7919383961316062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5778075339707622     
 Born           1   2.4441564769728821E-002
 Born           2   5.3964231987842307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1619304424940973     
 Born           1   2.4441564769708848E-002
 Born           2   5.3964231990990817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3723077660153160     
 Born           1   2.4441564769722587E-002
 Born           2   5.3964231994833589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5841229165330277     
 Born           1   2.5454132129470609E-002
 Born           2   5.7919383956068009E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.18874648193469     
 Born           1   1.8419637488715321E-002
 Born           2   3.1760236687062664E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.429555422886445     
 Born           1   2.5454132129474179E-002
 Born           2   5.7919383957483279E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5778075339707085     
 Born           1   2.4441564769732780E-002
 Born           2   5.3964231992108223E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3723077660162324     
 Born           1   2.4441564769706204E-002
 Born           2   5.3964231996693930E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1619304424941350     
 Born           1   2.4441564769727864E-002
 Born           2   5.3964231998445269E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5841229165331923     
 Born           1   2.5454132129471903E-002
 Born           2   5.7919383962225403E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7396244076345981     
 Born           1   2.4441564769705271E-002
 Born           2   5.3964231999218089E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1619304424909287     
 Born           1   2.4441564769701645E-002
 Born           2   5.3964232002487256E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7397246861088318     
 Born           1   2.5454132129472250E-002
 Born           2   5.7919383961316062E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5778075339707622     
 Born           1   2.4441564769728821E-002
 Born           2   5.3964231987842307E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1619304424940973     
 Born           1   2.4441564769708848E-002
 Born           2   5.3964231990990817E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3723077660153160     
 Born           1   2.4441564769722587E-002
 Born           2   5.3964231994833589E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5841229165330277     
 Born           1   2.5454132129470609E-002
 Born           2   5.7919383956068009E-005
 end RHOVAL
10.11.2023 12:16:01:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:16:01:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71286265
          p =  0.74901510
          d =  9.54795008
          ns   9.54795008
          -------------------
          TOT 11.00638800
   ==========================
      2   s =  0.70983352
          p =  0.70553428
          d =  9.54073435
          ns   9.54073435
          -------------------
          TOT 10.95242809
   ==========================
      3   s =  0.70982633
          p =  0.70552997
          d =  9.54073397
          ns   9.54073397
          -------------------
          TOT 10.95241656
   ==========================
      4   s =  0.70982633
          p =  0.70552997
          d =  9.54073397
          ns   9.54073397
          -------------------
          TOT 10.95241656
   ==========================
      5   s =  0.70982633
          p =  0.70552997
          d =  9.54073397
          ns   9.54073397
          -------------------
          TOT 10.95241656
   ==========================
      6   s =  0.70983352
          p =  0.70553428
          d =  9.54073435
          ns   9.54073435
          -------------------
          TOT 10.95242809
   ==========================
      7   s =  0.70982633
          p =  0.70552997
          d =  9.54073397
          ns   9.54073397
          -------------------
          TOT 10.95241656
   ==========================
      8   s =  0.70982633
          p =  0.70552997
          d =  9.54073397
          ns   9.54073397
          -------------------
          TOT 10.95241656
   ==========================
      9   s =  0.70983352
          p =  0.70553428
          d =  9.54073435
          ns   9.54073435
          -------------------
          TOT 10.95242809
   ==========================
     10   s =  0.70982633
          p =  0.70552997
          d =  9.54073397
          ns   9.54073397
          -------------------
          TOT 10.95241656
   ==========================
     11   s =  0.70982633
          p =  0.70552997
          d =  9.54073397
          ns   9.54073397
          -------------------
          TOT 10.95241656
   ==========================
     12   s =  0.70982633
          p =  0.70552997
          d =  9.54073397
          ns   9.54073397
          -------------------
          TOT 10.95241656
   ==========================
     13   s =  0.70983352
          p =  0.70553428
          d =  9.54073435
          ns   9.54073435
          -------------------
          TOT 10.95242809

############################################

10.11.2023 12:16:01:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:16:01:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:16:01:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:01:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006388
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =     0.006388

  Atom    2 charge in wigner seitz cell =   28.952428
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047572

  Atom    3 charge in wigner seitz cell =   28.952417
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047583

  Atom    4 charge in wigner seitz cell =   28.952417
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047583

  Atom    5 charge in wigner seitz cell =   28.952417
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047583

  Atom    6 charge in wigner seitz cell =   28.952428
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047572

  Atom    7 charge in wigner seitz cell =   28.952417
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047583

  Atom    8 charge in wigner seitz cell =   28.952417
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047583

  Atom    9 charge in wigner seitz cell =   28.952428
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047572

  Atom   10 charge in wigner seitz cell =   28.952417
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047583

  Atom   11 charge in wigner seitz cell =   28.952417
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047583

  Atom   12 charge in wigner seitz cell =   28.952417
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047583

  Atom   13 charge in wigner seitz cell =   28.952428
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.047572

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:16:01:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:01:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:01:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:01:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:16:01:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:01:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:01:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:01:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:16:02:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:02:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:02:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:02:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:02:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:02:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  3.8313D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.4503D-02
      rms-error for atom  2 :v+ + v- =  3.5723D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.4666D-02
      rms-error for atom  3 :v+ + v- =  3.5716D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.4667D-02
      rms-error for atom  4 :v+ + v- =  3.5716D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.4667D-02
      rms-error for atom  5 :v+ + v- =  3.5716D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.4667D-02
      rms-error for atom  6 :v+ + v- =  3.5723D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.4666D-02
      rms-error for atom  7 :v+ + v- =  3.5716D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.4667D-02
      rms-error for atom  8 :v+ + v- =  3.5716D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.4667D-02
      rms-error for atom  9 :v+ + v- =  3.5723D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.4666D-02
      rms-error for atom 10 :v+ + v- =  3.5716D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.4667D-02
      rms-error for atom 11 :v+ + v- =  3.5716D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.4667D-02
      rms-error for atom 12 :v+ + v- =  3.5716D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.4667D-02
      rms-error for atom 13 :v+ + v- =  3.5723D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.4666D-02
      ITERATION  17 average rms-error : v+ + v- =  1.5088D-02
10.11.2023 12:16:02:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:02:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   6.7753091901545161E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.5367824259104987E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   8.7391992527808858E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.2596301724005315E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.6959860800905191E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   8.8984056410826573E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   6.7546191272818205E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.6849126569396666E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   7.3163406744025404E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.0063221759027576E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   7.7540862800399580E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   2.4389782266159823E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   7.3790331821456240E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   4.4763809956432522E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   8.3634948067085776E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.6006550019634237E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.9500404389803943E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.7665901191164566E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   8.8707136798881866E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.6125925144368450E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3122201154098550E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   6.9155283065193247E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   5.3717744386459738E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5302000957718736E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   2.7536350092736266E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2274682509036265E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   5.1026153596592792E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   1.4774336399989358E-016
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2083161756053439E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   1.1728716380513376E-017
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6311977604289495E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   6.5746754603694968E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6311977604270830E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   9.3184055424283195E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2083161756098059E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7530863625056588E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   3.3321733710818456E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5396210145852621E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   1.1983959421292413E-017
 cutting pot. ispin           1 iatom           2 ilm          22 rms   9.5115365188831843E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.1168668434285158E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   7.0350843616656331E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   5.6675883915806835E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   9.1399642889315374E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   2.4886589726419576E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1139685214861548E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5295303442368621E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3929534325110621E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   7.3327274485328691E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.4694976401548791E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   7.8424837255960731E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7626398890531283E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.0132288243852712E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0504754287803514E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7939943114786149E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   2.1062296596092708E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   2.5006613413961199E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.1874108170101172E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   9.5390056664992640E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4434594304622442E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4947427718837265E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4403998751079367E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   6.9452751146475744E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   3.9554731334380574E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5295303438170710E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1139685214879356E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   2.1433925546296882E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3929534325100549E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7939943114791825E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   4.8231011895396063E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.0132288243855156E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7626398890513085E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.0572521119495556E-016
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0504754287842371E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   9.2544071676949040E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   3.2474036704460196E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4403998751036997E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   4.1690449116658005E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4434594313535255E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.6910758051418516E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4947427718835197E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   3.9606193494606628E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   8.0578167290683543E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   9.7606805777534483E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   2.2356698800480196E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1139685214864388E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5295303442371890E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3929534325100712E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   7.4774344595091157E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   5.7384302591539378E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   6.7199084190449373E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7626398890537116E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.0132288243859125E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0504754287804674E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7939943114790567E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.0067785144298507E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   2.2867728621548797E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   1.0611185257209710E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   8.7904801686277222E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4434594304621860E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4947427718834755E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4403998751079478E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   1.6164988983190268E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5302000957717489E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   3.1879564591872533E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2274682509043128E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.2618340601896368E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   5.4124573248664289E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2083161756047335E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.1842001050007002E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6311977604288400E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   2.0231261738619796E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6311977604269491E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   1.3068577625338528E-016
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2083161756096861E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7832012730361418E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   3.3988613917722702E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5396210145852374E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.3376948585969914E-017
 cutting pot. ispin           1 iatom           6 ilm          22 rms   9.9022305753406254E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.0881308379032029E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.2041653248488571E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   3.2199924460935169E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.4407717291802024E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5295303438171116E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1139685214876998E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   1.2000504726134696E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3929534325097167E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7939943114789374E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   1.4029193872990719E-017
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.0132288243855514E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7626398890513307E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   6.7246738629085586E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0504754287841721E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   4.2041279290165663E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.5787802598868951E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4403998751036929E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.3888018952224072E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4434594313539050E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   3.1659699207409400E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4947427718834324E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   4.3316526815724504E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.2762690103187788E-015
 cutting pot. ispin           1 iatom           8 ilm           5 rms   3.9962570819557675E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5295303438172331E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1139685214869517E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.6762113871946260E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3929534325117354E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7939943114793391E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   5.1389969492626884E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.0132288243855113E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7626398890521498E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   1.0134280520429316E-016
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0504754287849695E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   1.2162557802359545E-016
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.8127497174245833E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4403998751036972E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   4.1829456781001257E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4434594313542953E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   8.0255710942949631E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4947427718839515E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   2.0305492749845815E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   5.6125388701363066E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5302000957715044E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.2398900304441589E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2274682509036764E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   4.3609022679064922E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   2.1292842698661920E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2083161756045063E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   3.4751167776182684E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6311977604288253E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   6.0764294974256009E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6311977604269827E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.0528411371707866E-016
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2083161756099018E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7636034092881168E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   2.7616063509309758E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5396210145852447E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   9.4490572698430270E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.2500041847758101E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.4151127080837123E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   6.1235642216480213E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   6.9311351347139483E-017
 cutting pot. ispin           1 iatom          10 ilm           5 rms   9.4567233154963655E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   4.9396297908307718E-018
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1139685214863884E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5295303442366171E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3929534325082270E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   1.3029569211673706E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   1.1602381128802393E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.7561575145453276E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7626398890528015E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.0132288243860621E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0504754287796938E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7939943114789082E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.6812760363549390E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   6.3293924543398751E-018
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.1724573621133407E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   3.0582063027584458E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4434594304619386E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4947427718830036E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4403998751079091E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   3.3939959311184454E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.0201987056063405E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5295303438171138E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1139685214874661E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.8310881009915533E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3929534325117289E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7939943114787705E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   5.7869750182727788E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.0132288243852961E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7626398890518707E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.3216125928398412E-016
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0504754287849793E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   9.2849161278167337E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.6062678814862999E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4403998751036839E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.3403217118019525E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4434594313540053E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   1.0231104003244530E-017
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4947427718839423E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.8471177354909264E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   2.2832287597460837E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   1.7214288738150590E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   4.2785424023544844E-018
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1139685214877681E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5295303442364366E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3929534325095627E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   2.3715452833286801E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   3.5517211264860876E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   2.5540558171670006E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7626398890525374E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.0132288243858160E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0504754287795463E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7939943114790789E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   2.6303613039636106E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   6.2941047084144693E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   7.1719116764546931E-018
 cutting pot. ispin           1 iatom          12 ilm          20 rms   3.5330741342570722E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4434594304617591E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4947427718833253E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4403998751078839E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   8.5338705802784950E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5302000957717131E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.6695350045632159E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2274682509035192E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   9.5882338858504492E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.0700778379607139E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2083161756043339E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   1.0312596562030149E-017
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6311977604286806E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   9.5894294176176158E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6311977604269074E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.6549359685692927E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2083161756104629E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7837085932676309E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   2.2983115327551481E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5396210145852463E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   8.0064388014169754E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   6.1130418011205476E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   2.9678778890281847E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   1.3880065834764913E-017
10.11.2023 12:16:02:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:02:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:02:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:02:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.74438682 p =  -428.82552882

       valence  contribution :  s =    -0.29157837 p =    -0.20812255
                                d =    -1.85483337
                                ns      0.00109930
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.92335063
                                   band energy per atom :   -2.3534349920

     coulomb  contribution :   0   1423.52286722  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00000073
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.52286795

     ex.-cor. contribution :   0   -130.09670636  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00172993
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09497643

     eff. pot. contribution     :  -2703.97093498
     total double counting contribution                 :  -1410.54304346

   Total contribution of atom  1 = -3309.46639409
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.70997772 p =  -428.75584458

       valence  contribution :  s =    -0.27752851 p =    -0.19098985
                                d =    -1.79542957
                                ns      0.00124034
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.72852989
                                   band energy per atom :   -2.2627075864

     coulomb  contribution :   0   1422.80812236  1     -0.00010350
                               2      0.00000399  3     -0.00000116
                               4      0.00000196
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.80802364

     ex.-cor. contribution :   0   -130.05963485  1     -0.00007180
                               2     -0.00000549  3     -0.00000076
                               4      0.00182198
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05789091

     eff. pot. contribution     :  -2703.43718213
     total double counting contribution                 :  -1410.68704940

   Total contribution of atom  2 = -3309.41557929
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.70998622 p =  -428.75586210

       valence  contribution :  s =    -0.27752416 p =    -0.19099262
                                d =    -1.79544161
                                ns      0.00124023
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.72856648
                                   band energy per atom :   -2.2627181610

     coulomb  contribution :   0   1422.80791910  1     -0.00010348
                               2      0.00000398  3     -0.00000116
                               4      0.00000196
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.80782041

     ex.-cor. contribution :   0   -130.05962705  1     -0.00007176
                               2     -0.00000548  3     -0.00000076
                               4      0.00182180
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05788325

     eff. pot. contribution     :  -2703.43693532
     total double counting contribution                 :  -1410.68699817

   Total contribution of atom  3 = -3309.41556465
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.70998622 p =  -428.75586210

       valence  contribution :  s =    -0.27752416 p =    -0.19099262
                                d =    -1.79544161
                                ns      0.00124023
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.72856648
                                   band energy per atom :   -2.2627181610

     coulomb  contribution :   0   1422.80791910  1     -0.00010348
                               2      0.00000398  3     -0.00000116
                               4      0.00000196
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.80782041

     ex.-cor. contribution :   0   -130.05962705  1     -0.00007176
                               2     -0.00000548  3     -0.00000076
                               4      0.00182180
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05788325

     eff. pot. contribution     :  -2703.43693532
     total double counting contribution                 :  -1410.68699817

   Total contribution of atom  4 = -3309.41556465
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.70998622 p =  -428.75586210

       valence  contribution :  s =    -0.27752416 p =    -0.19099262
                                d =    -1.79544161
                                ns      0.00124023
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.72856648
                                   band energy per atom :   -2.2627181610

     coulomb  contribution :   0   1422.80791910  1     -0.00010348
                               2      0.00000398  3     -0.00000116
                               4      0.00000196
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.80782041

     ex.-cor. contribution :   0   -130.05962705  1     -0.00007176
                               2     -0.00000548  3     -0.00000076
                               4      0.00182180
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05788325

     eff. pot. contribution     :  -2703.43693532
     total double counting contribution                 :  -1410.68699817

   Total contribution of atom  5 = -3309.41556465
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.70997772 p =  -428.75584458

       valence  contribution :  s =    -0.27752851 p =    -0.19098985
                                d =    -1.79542957
                                ns      0.00124034
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.72852989
                                   band energy per atom :   -2.2627075864

     coulomb  contribution :   0   1422.80812236  1     -0.00010350
                               2      0.00000399  3     -0.00000116
                               4      0.00000196
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.80802364

     ex.-cor. contribution :   0   -130.05963485  1     -0.00007180
                               2     -0.00000549  3     -0.00000076
                               4      0.00182198
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05789091

     eff. pot. contribution     :  -2703.43718213
     total double counting contribution                 :  -1410.68704940

   Total contribution of atom  6 = -3309.41557929
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.70998622 p =  -428.75586210

       valence  contribution :  s =    -0.27752416 p =    -0.19099262
                                d =    -1.79544161
                                ns      0.00124023
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.72856648
                                   band energy per atom :   -2.2627181610

     coulomb  contribution :   0   1422.80791910  1     -0.00010348
                               2      0.00000398  3     -0.00000116
                               4      0.00000196
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.80782041

     ex.-cor. contribution :   0   -130.05962705  1     -0.00007176
                               2     -0.00000548  3     -0.00000076
                               4      0.00182180
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05788325

     eff. pot. contribution     :  -2703.43693532
     total double counting contribution                 :  -1410.68699817

   Total contribution of atom  7 = -3309.41556465
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.70998622 p =  -428.75586210

       valence  contribution :  s =    -0.27752416 p =    -0.19099262
                                d =    -1.79544161
                                ns      0.00124023
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.72856648
                                   band energy per atom :   -2.2627181610

     coulomb  contribution :   0   1422.80791910  1     -0.00010348
                               2      0.00000398  3     -0.00000116
                               4      0.00000196
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.80782041

     ex.-cor. contribution :   0   -130.05962705  1     -0.00007176
                               2     -0.00000548  3     -0.00000076
                               4      0.00182180
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05788325

     eff. pot. contribution     :  -2703.43693532
     total double counting contribution                 :  -1410.68699817

   Total contribution of atom  8 = -3309.41556465
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.70997772 p =  -428.75584458

       valence  contribution :  s =    -0.27752851 p =    -0.19098985
                                d =    -1.79542957
                                ns      0.00124034
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.72852989
                                   band energy per atom :   -2.2627075864

     coulomb  contribution :   0   1422.80812236  1     -0.00010350
                               2      0.00000399  3     -0.00000116
                               4      0.00000196
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.80802364

     ex.-cor. contribution :   0   -130.05963485  1     -0.00007180
                               2     -0.00000549  3     -0.00000076
                               4      0.00182198
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05789091

     eff. pot. contribution     :  -2703.43718213
     total double counting contribution                 :  -1410.68704940

   Total contribution of atom  9 = -3309.41557929
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.70998622 p =  -428.75586210

       valence  contribution :  s =    -0.27752416 p =    -0.19099262
                                d =    -1.79544161
                                ns      0.00124023
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.72856648
                                   band energy per atom :   -2.2627181610

     coulomb  contribution :   0   1422.80791910  1     -0.00010348
                               2      0.00000398  3     -0.00000116
                               4      0.00000196
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.80782041

     ex.-cor. contribution :   0   -130.05962705  1     -0.00007176
                               2     -0.00000548  3     -0.00000076
                               4      0.00182180
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05788325

     eff. pot. contribution     :  -2703.43693532
     total double counting contribution                 :  -1410.68699817

   Total contribution of atom 10 = -3309.41556465
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.70998622 p =  -428.75586210

       valence  contribution :  s =    -0.27752416 p =    -0.19099262
                                d =    -1.79544161
                                ns      0.00124023
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.72856648
                                   band energy per atom :   -2.2627181610

     coulomb  contribution :   0   1422.80791910  1     -0.00010348
                               2      0.00000398  3     -0.00000116
                               4      0.00000196
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.80782041

     ex.-cor. contribution :   0   -130.05962705  1     -0.00007176
                               2     -0.00000548  3     -0.00000076
                               4      0.00182180
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05788325

     eff. pot. contribution     :  -2703.43693532
     total double counting contribution                 :  -1410.68699817

   Total contribution of atom 11 = -3309.41556465
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.70998622 p =  -428.75586210

       valence  contribution :  s =    -0.27752416 p =    -0.19099262
                                d =    -1.79544161
                                ns      0.00124023
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.72856648
                                   band energy per atom :   -2.2627181610

     coulomb  contribution :   0   1422.80791910  1     -0.00010348
                               2      0.00000398  3     -0.00000116
                               4      0.00000196
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.80782041

     ex.-cor. contribution :   0   -130.05962705  1     -0.00007176
                               2     -0.00000548  3     -0.00000076
                               4      0.00182180
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05788325

     eff. pot. contribution     :  -2703.43693532
     total double counting contribution                 :  -1410.68699817

   Total contribution of atom 12 = -3309.41556465
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.70997772 p =  -428.75584458

       valence  contribution :  s =    -0.27752851 p =    -0.19098985
                                d =    -1.79542957
                                ns      0.00124034
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.72852989
                                   band energy per atom :   -2.2627075864

     coulomb  contribution :   0   1422.80812236  1     -0.00010350
                               2      0.00000399  3     -0.00000116
                               4      0.00000196
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.80802364

     ex.-cor. contribution :   0   -130.05963485  1     -0.00007180
                               2     -0.00000549  3     -0.00000076
                               4      0.00182198
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05789091

     eff. pot. contribution     :  -2703.43718213
     total double counting contribution                 :  -1410.68704940

   Total contribution of atom 13 = -3309.41557929
                                   sum of band energies :  -29.5060106261
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45322846
                                eV  :  -585354.89413577
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:16:02:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           18
10.11.2023 12:16:02:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.1386706222838     
 Born           1   1.7086822743750434E-002
 Born           2   2.0959392829508736E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3423967843301128     
 Born           1   2.1734959800135890E-002
 Born           2   3.4722434751225665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7846544937917588     
 Born           1   2.1009727637105288E-002
 Born           2   3.2566986019522026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7845006699948636     
 Born           1   2.1009727637104351E-002
 Born           2   3.2566986041555921E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5678293441687083     
 Born           1   2.1009727637126087E-002
 Born           2   3.2566986023442670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7846267933515483     
 Born           1   2.1734959800135466E-002
 Born           2   3.4722434763066772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5691274706342480     
 Born           1   2.1009727637095812E-002
 Born           2   3.2566986037505498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5689736468374669     
 Born           1   2.1009727637123578E-002
 Born           2   3.2566986022998208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5691274633456853     
 Born           1   2.1734959800130668E-002
 Born           2   3.4722434754833327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7846544937917188     
 Born           1   2.1009727637114384E-002
 Born           2   3.2566986026403904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5678293441686435     
 Born           1   2.1009727637102061E-002
 Born           2   3.2566986030733103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7845006699952188     
 Born           1   2.1009727637108434E-002
 Born           2   3.2566986026440049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7846267933514155     
 Born           1   2.1734959800135092E-002
 Born           2   3.4722434758811177E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.0490031858865     
 Born           1   1.7086822743750434E-002
 Born           2   2.0959392829508736E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7501972722564219     
 Born           1   2.1734959800135890E-002
 Born           2   3.4722434751225665E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7846544937917588     
 Born           1   2.1009727637105288E-002
 Born           2   3.2566986019522026E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7845006699948636     
 Born           1   2.1009727637104351E-002
 Born           2   3.2566986041555921E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5678293441687083     
 Born           1   2.1009727637126087E-002
 Born           2   3.2566986023442670E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7846267933515483     
 Born           1   2.1734959800135466E-002
 Born           2   3.4722434763066772E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5691274706342480     
 Born           1   2.1009727637095812E-002
 Born           2   3.2566986037505498E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5689736468374669     
 Born           1   2.1009727637123578E-002
 Born           2   3.2566986022998208E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5691274633456853     
 Born           1   2.1734959800130668E-002
 Born           2   3.4722434754833327E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7846544937917188     
 Born           1   2.1009727637114384E-002
 Born           2   3.2566986026403904E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5678293441686435     
 Born           1   2.1009727637102061E-002
 Born           2   3.2566986030733103E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7845006699952188     
 Born           1   2.1009727637108434E-002
 Born           2   3.2566986026440049E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7846267933514155     
 Born           1   2.1734959800135092E-002
 Born           2   3.4722434758811177E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.306114149135709     
 Born           1   1.6930321564550401E-002
 Born           2   2.0733324735118512E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2707612519256664     
 Born           1   2.1537333520041405E-002
 Born           2   3.4354783801355712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7780313519781670     
 Born           1   2.0819025203920250E-002
 Born           2   3.2222151032931601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7778778041089320     
 Born           1   2.0819025203918179E-002
 Born           2   3.2222151034466845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5545864010884491     
 Born           1   2.0819025203940189E-002
 Born           2   3.2222151034197157E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7780037355002349     
 Born           1   2.1537333520037977E-002
 Born           2   3.4354783799962864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5558815468505207     
 Born           1   2.0819025203945671E-002
 Born           2   3.2222151010995345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5557279989775905     
 Born           1   2.0819025203917988E-002
 Born           2   3.2222151033718224E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5558815395898602     
 Born           1   2.1537333520049433E-002
 Born           2   3.4354783790434699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7780313519781252     
 Born           1   2.0819025203938402E-002
 Born           2   3.2222151018051171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5545864010883843     
 Born           1   2.0819025203931495E-002
 Born           2   3.2222151015699665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7778778041092864     
 Born           1   2.0819025203919376E-002
 Born           2   3.2222151031220371E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7780037355001030     
 Born           1   2.1537333520034799E-002
 Born           2   3.4354783783966579E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1109.0094873924727     
 Born           1   1.6930321564550401E-002
 Born           2   2.0733324735118512E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6748801206329604     
 Born           1   2.1537333520041405E-002
 Born           2   3.4354783801355712E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7780313519781670     
 Born           1   2.0819025203920250E-002
 Born           2   3.2222151032931601E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7778778041089320     
 Born           1   2.0819025203918179E-002
 Born           2   3.2222151034466845E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5545864010884491     
 Born           1   2.0819025203940189E-002
 Born           2   3.2222151034197157E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7780037355002349     
 Born           1   2.1537333520037977E-002
 Born           2   3.4354783799962864E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5558815468505207     
 Born           1   2.0819025203945671E-002
 Born           2   3.2222151010995345E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5557279989775905     
 Born           1   2.0819025203917988E-002
 Born           2   3.2222151033718224E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5558815395898602     
 Born           1   2.1537333520049433E-002
 Born           2   3.4354783790434699E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7780313519781252     
 Born           1   2.0819025203938402E-002
 Born           2   3.2222151018051171E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5545864010883843     
 Born           1   2.0819025203931495E-002
 Born           2   3.2222151015699665E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7778778041092864     
 Born           1   2.0819025203919376E-002
 Born           2   3.2222151031220371E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7780037355001030     
 Born           1   2.1537333520034799E-002
 Born           2   3.4354783783966579E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.959079790879045     
 Born           1   1.6604688854665199E-002
 Born           2   2.0274992071032084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1228038474955708     
 Born           1   2.1124630651331928E-002
 Born           2   3.3600935204722701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7647793330915613     
 Born           1   2.0420932198789585E-002
 Born           2   3.1515832075046274E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7646263347670654     
 Born           1   2.0420932198734913E-002
 Born           2   3.1515832094008976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5280890337342532     
 Born           1   2.0420932198759408E-002
 Born           2   3.1515832082363242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7647518803187849     
 Born           1   2.1124630651325856E-002
 Born           2   3.3600935208199263E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5293782222282797     
 Born           1   2.0420932198753062E-002
 Born           2   3.1515832080836083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5292252238916584     
 Born           1   2.0420932198735364E-002
 Born           2   3.1515832088908042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5293782150247370     
 Born           1   2.1124630651323167E-002
 Born           2   3.3600935214176097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7647793330915182     
 Born           1   2.0420932198753218E-002
 Born           2   3.1515832095700244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5280890337341901     
 Born           1   2.0420932198757565E-002
 Born           2   3.1515832075110858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7646263347674149     
 Born           1   2.0420932198784814E-002
 Born           2   3.1515832070626029E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7647518803186495     
 Born           1   2.1124630651328205E-002
 Born           2   3.3600935200338791E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.4147465434016     
 Born           1   1.6604688854665199E-002
 Born           2   2.0274992071032084E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5194422463979418     
 Born           1   2.1124630651331928E-002
 Born           2   3.3600935204722701E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7647793330915613     
 Born           1   2.0420932198789585E-002
 Born           2   3.1515832075046274E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7646263347670654     
 Born           1   2.0420932198734913E-002
 Born           2   3.1515832094008976E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5280890337342532     
 Born           1   2.0420932198759408E-002
 Born           2   3.1515832082363242E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7647518803187849     
 Born           1   2.1124630651325856E-002
 Born           2   3.3600935208199263E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5293782222282797     
 Born           1   2.0420932198753062E-002
 Born           2   3.1515832080836083E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5292252238916584     
 Born           1   2.0420932198735364E-002
 Born           2   3.1515832088908042E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5293782150247370     
 Born           1   2.1124630651323167E-002
 Born           2   3.3600935214176097E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7647793330915182     
 Born           1   2.0420932198753218E-002
 Born           2   3.1515832095700244E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5280890337341901     
 Born           1   2.0420932198757565E-002
 Born           2   3.1515832075110858E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7646263347674149     
 Born           1   2.0420932198784814E-002
 Born           2   3.1515832070626029E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7647518803186495     
 Born           1   2.1124630651328205E-002
 Born           2   3.3600935200338791E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.753381148036958     
 Born           1   1.6487992527625291E-002
 Born           2   2.0115129410460283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0723130594950430     
 Born           1   2.0976829893020466E-002
 Born           2   3.3338440832621619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7581896624300590     
 Born           1   2.0278314512217909E-002
 Born           2   3.1269805780828097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7580368777983062     
 Born           1   2.0278314512201027E-002
 Born           2   3.1269805772306471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5149129393235281     
 Born           1   2.0278314512211168E-002
 Born           2   3.1269805770409998E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7581623578029437     
 Born           1   2.0976829893018436E-002
 Born           2   3.3338440828111053E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5161992426909654     
 Born           1   2.0278314512189591E-002
 Born           2   3.1269805792667510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5160464580438013     
 Born           1   2.0278314512200246E-002
 Born           2   3.1269805775024207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5161992355237164     
 Born           1   2.0976829892996689E-002
 Born           2   3.3338440841489681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7581896624300173     
 Born           1   2.0278314512208791E-002
 Born           2   3.1269805784063234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5149129393234650     
 Born           1   2.0278314512192950E-002
 Born           2   3.1269805798403556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7580368777986575     
 Born           1   2.0278314512215810E-002
 Born           2   3.1269805784072253E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7581623578028109     
 Born           1   2.0976829893022991E-002
 Born           2   3.3338440833755491E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.5876629958198     
 Born           1   1.6487992527625291E-002
 Born           2   2.0115129410460283E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4661368934358112     
 Born           1   2.0976829893020466E-002
 Born           2   3.3338440832621619E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7581896624300590     
 Born           1   2.0278314512217909E-002
 Born           2   3.1269805780828097E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7580368777983062     
 Born           1   2.0278314512201027E-002
 Born           2   3.1269805772306471E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5149129393235281     
 Born           1   2.0278314512211168E-002
 Born           2   3.1269805770409998E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7581623578029437     
 Born           1   2.0976829893018436E-002
 Born           2   3.3338440828111053E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5161992426909654     
 Born           1   2.0278314512189591E-002
 Born           2   3.1269805792667510E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5160464580438013     
 Born           1   2.0278314512200246E-002
 Born           2   3.1269805775024207E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5161992355237164     
 Born           1   2.0976829892996689E-002
 Born           2   3.3338440841489681E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7581896624300173     
 Born           1   2.0278314512208791E-002
 Born           2   3.1269805784063234E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5149129393234650     
 Born           1   2.0278314512192950E-002
 Born           2   3.1269805798403556E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7580368777986575     
 Born           1   2.0278314512215810E-002
 Born           2   3.1269805784072253E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7581623578028109     
 Born           1   2.0976829893022991E-002
 Born           2   3.3338440833755491E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7581896624298521     
 Born           1   1.6508032482579635E-002
 Born           2   2.0158962496461414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0864843747356723     
 Born           1   2.1003704667253494E-002
 Born           2   3.3416385196343260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7499911486676001     
 Born           1   2.0303958337512352E-002
 Born           2   3.1342194105764704E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7498384560737863     
 Born           1   2.0303958337495570E-002
 Born           2   3.1342194128141634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4985197552429765     
 Born           1   2.0303958337511023E-002
 Born           2   3.1342194130692959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7499642257554777     
 Born           1   2.1003704667251752E-002
 Born           2   3.3416385196981300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4998026888539782     
 Born           1   2.0303958337480204E-002
 Born           2   3.1342194120350408E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4996499962448002     
 Born           1   2.0303958337498190E-002
 Born           2   3.1342194132630204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4998026817520431     
 Born           1   2.1003704667247013E-002
 Born           2   3.3416385206670171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7499911486675552     
 Born           1   2.0303958337497666E-002
 Born           2   3.1342194121698499E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4985197552429179     
 Born           1   2.0303958337491924E-002
 Born           2   3.1342194107317282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7498384560741354     
 Born           1   2.0303958337511738E-002
 Born           2   3.1342194103594714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7499642257553463     
 Born           1   2.1003704667267285E-002
 Born           2   3.3416385192718217E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.8152134585139     
 Born           1   1.6508032482579635E-002
 Born           2   2.0158962496461414E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4797122936895448     
 Born           1   2.1003704667253494E-002
 Born           2   3.3416385196343260E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7499911486676001     
 Born           1   2.0303958337512352E-002
 Born           2   3.1342194105764704E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7498384560737863     
 Born           1   2.0303958337495570E-002
 Born           2   3.1342194128141634E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4985197552429765     
 Born           1   2.0303958337511023E-002
 Born           2   3.1342194130692959E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7499642257554777     
 Born           1   2.1003704667251752E-002
 Born           2   3.3416385196981300E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4998026888539782     
 Born           1   2.0303958337480204E-002
 Born           2   3.1342194120350408E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4996499962448002     
 Born           1   2.0303958337498190E-002
 Born           2   3.1342194132630204E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4998026817520431     
 Born           1   2.1003704667247013E-002
 Born           2   3.3416385206670171E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7499911486675552     
 Born           1   2.0303958337497666E-002
 Born           2   3.1342194121698499E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4985197552429179     
 Born           1   2.0303958337491924E-002
 Born           2   3.1342194107317282E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7498384560741354     
 Born           1   2.0303958337511738E-002
 Born           2   3.1342194103594714E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7499642257553463     
 Born           1   2.1003704667267285E-002
 Born           2   3.3416385192718217E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.8744736125934298     
 Born           1   1.6545059392120365E-002
 Born           2   2.0239160936915532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1123921611459329     
 Born           1   2.1053283459106883E-002
 Born           2   3.3558861459637416E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7354152808531724     
 Born           1   2.0351279013359411E-002
 Born           2   3.1474528515446547E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7352627539790046     
 Born           1   2.0351279013370582E-002
 Born           2   3.1474528513605727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4693748560047002     
 Born           1   2.0351279013363147E-002
 Born           2   3.1474528525047841E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7353890350530952     
 Born           1   2.1053283459101017E-002
 Born           2   3.3558861464820905E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4706517959415457     
 Born           1   2.0351279013353686E-002
 Born           2   3.1474528521324522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4704992690520919     
 Born           1   2.0351279013342542E-002
 Born           2   3.1474528528578986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4706517889554442     
 Born           1   2.1053283459098862E-002
 Born           2   3.3558861470806589E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7354152808531347     
 Born           1   2.0351279013352267E-002
 Born           2   3.1474528524049447E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4693748560046318     
 Born           1   2.0351279013364795E-002
 Born           2   3.1474528504334145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7352627539793497     
 Born           1   2.0351279013364840E-002
 Born           2   3.1474528511420077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7353890350529633     
 Born           1   2.1053283459110197E-002
 Born           2   3.3558861462721964E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.9012962453912     
 Born           1   1.6545059392120365E-002
 Born           2   2.0239160936915532E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5045497869716264     
 Born           1   2.1053283459106883E-002
 Born           2   3.3558861459637416E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7354152808531724     
 Born           1   2.0351279013359411E-002
 Born           2   3.1474528515446547E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7352627539790046     
 Born           1   2.0351279013370582E-002
 Born           2   3.1474528513605727E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4693748560047002     
 Born           1   2.0351279013363147E-002
 Born           2   3.1474528525047841E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7353890350530952     
 Born           1   2.1053283459101017E-002
 Born           2   3.3558861464820905E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4706517959415457     
 Born           1   2.0351279013353686E-002
 Born           2   3.1474528521324522E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4704992690520919     
 Born           1   2.0351279013342542E-002
 Born           2   3.1474528528578986E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4706517889554442     
 Born           1   2.1053283459098862E-002
 Born           2   3.3558861470806589E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7354152808531347     
 Born           1   2.0351279013352267E-002
 Born           2   3.1474528524049447E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4693748560046318     
 Born           1   2.0351279013364795E-002
 Born           2   3.1474528504334145E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7352627539793497     
 Born           1   2.0351279013364840E-002
 Born           2   3.1474528511420077E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7353890350529633     
 Born           1   2.1053283459110197E-002
 Born           2   3.3558861462721964E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.6964774417007487     
 Born           1   1.6600741569587810E-002
 Born           2   2.0358059411507219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1507569476531474     
 Born           1   2.1127694420010456E-002
 Born           2   3.3769792836732289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7147509967442880     
 Born           1   2.0422328999639326E-002
 Born           2   3.1670476651826712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7145987093550410     
 Born           1   2.0422328999601568E-002
 Born           2   3.1670476687493948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4280559868657789     
 Born           1   2.0422328999607067E-002
 Born           2   3.1670476676847367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7147257075740647     
 Born           1   2.1127694420009061E-002
 Born           2   3.3769792838460514E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4293244236758182     
 Born           1   2.0422328999633987E-002
 Born           2   3.1670476650775951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4291721362713954     
 Born           1   2.0422328999598355E-002
 Born           2   3.1670476679465770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4293244168532500     
 Born           1   2.1127694420021392E-002
 Born           2   3.3769792826178184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7147509967442494     
 Born           1   2.0422328999629126E-002
 Born           2   3.1670476647874151E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4280559868657221     
 Born           1   2.0422328999617163E-002
 Born           2   3.1670476659221350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7145987093553812     
 Born           1   2.0422328999636360E-002
 Born           2   3.1670476657728634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7147257075739337     
 Born           1   2.1127694420021312E-002
 Born           2   3.3769792833410883E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.9693139147271     
 Born           1   1.6600741569587810E-002
 Born           2   2.0358059411507219E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5413714914160135     
 Born           1   2.1127694420010456E-002
 Born           2   3.3769792836732289E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7147509967442880     
 Born           1   2.0422328999639326E-002
 Born           2   3.1670476651826712E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7145987093550410     
 Born           1   2.0422328999601568E-002
 Born           2   3.1670476687493948E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4280559868657789     
 Born           1   2.0422328999607067E-002
 Born           2   3.1670476676847367E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7147257075740647     
 Born           1   2.1127694420009061E-002
 Born           2   3.3769792838460514E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4293244236758182     
 Born           1   2.0422328999633987E-002
 Born           2   3.1670476650775951E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4291721362713954     
 Born           1   2.0422328999598355E-002
 Born           2   3.1670476679465770E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4293244168532500     
 Born           1   2.1127694420021392E-002
 Born           2   3.3769792826178184E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7147509967442494     
 Born           1   2.0422328999629126E-002
 Born           2   3.1670476647874151E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4280559868657221     
 Born           1   2.0422328999617163E-002
 Born           2   3.1670476659221350E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7145987093553812     
 Born           1   2.0422328999636360E-002
 Born           2   3.1670476657728634E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7147257075739337     
 Born           1   2.1127694420021312E-002
 Born           2   3.3769792833410883E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.4139105842459774     
 Born           1   1.6677493986870628E-002
 Born           2   2.0519056027463337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2026283151118617     
 Born           1   2.1230022197217133E-002
 Born           2   3.4054891926990750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884071471983915     
 Born           1   2.0520082981392285E-002
 Born           2   3.1935378572225819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6882551727546322     
 Born           1   2.0520082981365921E-002
 Born           2   3.1935378572235346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3753806645739708     
 Born           1   2.0520082981358267E-002
 Born           2   3.1935378572438885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6883830720230160     
 Born           1   2.1230022197212952E-002
 Born           2   3.4054891926401059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3766382513180231     
 Born           1   2.0520082981384552E-002
 Born           2   3.1935378567451833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3764862768592421     
 Born           1   2.0520082981358982E-002
 Born           2   3.1935378573626886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3766382447028285     
 Born           1   2.1230022197220231E-002
 Born           2   3.4054891927889750E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6884071471983519     
 Born           1   2.0520082981386585E-002
 Born           2   3.1935378556486700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3753806645739051     
 Born           1   2.0520082981389000E-002
 Born           2   3.1935378566663448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6882551727549640     
 Born           1   2.0520082981399103E-002
 Born           2   3.1935378566380370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6883830720228845     
 Born           1   2.1230022197249097E-002
 Born           2   3.4054891919190227E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.1942128550963     
 Born           1   1.6677493986870628E-002
 Born           2   2.0519056027463337E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5912266177132279     
 Born           1   2.1230022197217133E-002
 Born           2   3.4054891926990750E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6884071471983915     
 Born           1   2.0520082981392285E-002
 Born           2   3.1935378572225819E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6882551727546322     
 Born           1   2.0520082981365921E-002
 Born           2   3.1935378572235346E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3753806645739708     
 Born           1   2.0520082981358267E-002
 Born           2   3.1935378572438885E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6883830720230160     
 Born           1   2.1230022197212952E-002
 Born           2   3.4054891926401059E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3766382513180231     
 Born           1   2.0520082981384552E-002
 Born           2   3.1935378567451833E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3764862768592421     
 Born           1   2.0520082981358982E-002
 Born           2   3.1935378573626886E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3766382447028285     
 Born           1   2.1230022197220231E-002
 Born           2   3.4054891927889750E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6884071471983519     
 Born           1   2.0520082981386585E-002
 Born           2   3.1935378556486700E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3753806645739051     
 Born           1   2.0520082981389000E-002
 Born           2   3.1935378566663448E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6882551727549640     
 Born           1   2.0520082981399103E-002
 Born           2   3.1935378566380370E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6883830720228845     
 Born           1   2.1230022197249097E-002
 Born           2   3.4054891919190227E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.903672840452204     
 Born           1   1.6778508923834010E-002
 Born           2   2.0726677143884904E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2694023268189465     
 Born           1   2.1364341308428601E-002
 Born           2   3.4421776689445379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6568956639271004     
 Born           1   2.0648469531666755E-002
 Born           2   3.2276354104015194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6567440749130764     
 Born           1   2.0648469531627519E-002
 Born           2   3.2276354118747747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3123725200285126     
 Born           1   2.0648469531657464E-002
 Born           2   3.2276354118148772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6568730328080465     
 Born           1   2.1364341308420749E-002
 Born           2   3.4421776694650538E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3136171140163535     
 Born           1   2.0648469531655517E-002
 Born           2   3.2276354094591607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3134655249874765     
 Born           1   2.0648469531638271E-002
 Born           2   3.2276354131313772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3136171076475467     
 Born           1   2.1364341308429534E-002
 Born           2   3.4421776704286602E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6568956639270591     
 Born           1   2.0648469531632112E-002
 Born           2   3.2276354116763399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3123725200284522     
 Born           1   2.0648469531651604E-002
 Born           2   3.2276354101550620E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6567440749134006     
 Born           1   2.0648469531664548E-002
 Born           2   3.2276354099144552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6568730328079186     
 Born           1   2.1364341308419296E-002
 Born           2   3.4421776689520981E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.7965578598903     
 Born           1   1.6778508923834010E-002
 Born           2   2.0726677143884904E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6555049833670790     
 Born           1   2.1364341308428601E-002
 Born           2   3.4421776689445379E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6568956639271004     
 Born           1   2.0648469531666755E-002
 Born           2   3.2276354104015194E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6567440749130764     
 Born           1   2.0648469531627519E-002
 Born           2   3.2276354118747747E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3123725200285126     
 Born           1   2.0648469531657464E-002
 Born           2   3.2276354118148772E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6568730328080465     
 Born           1   2.1364341308420749E-002
 Born           2   3.4421776694650538E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3136171140163535     
 Born           1   2.0648469531655517E-002
 Born           2   3.2276354094591607E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3134655249874765     
 Born           1   2.0648469531638271E-002
 Born           2   3.2276354131313772E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3136171076475467     
 Born           1   2.1364341308429534E-002
 Born           2   3.4421776704286602E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6568956639270591     
 Born           1   2.0648469531632112E-002
 Born           2   3.2276354116763399E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3123725200284522     
 Born           1   2.0648469531651604E-002
 Born           2   3.2276354101550620E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6567440749134006     
 Born           1   2.0648469531664548E-002
 Born           2   3.2276354099144552E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6568730328079186     
 Born           1   2.1364341308419296E-002
 Born           2   3.4421776689520981E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.112375084648757     
 Born           1   1.6907773676888824E-002
 Born           2   2.0986641621836613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3528290402954370     
 Born           1   2.1535745378816116E-002
 Born           2   3.4880086028423044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6208120827750574     
 Born           1   2.0812398716978101E-002
 Born           2   3.2702409854030712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6206609497806879     
 Born           1   2.0812398716940385E-002
 Born           2   3.2702409870690617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2402223532190915     
 Born           1   2.0812398716959380E-002
 Born           2   3.2702409854455611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6207910945337085     
 Born           1   2.1535745378815332E-002
 Born           2   3.4880086019635139E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2414520503311222     
 Born           1   2.0812398716943434E-002
 Born           2   3.2702409850358716E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2413009173220884     
 Born           1   2.0812398716940551E-002
 Born           2   3.2702409862650112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2414520442422754     
 Born           1   2.1535745378823898E-002
 Born           2   3.4880086022875345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6208120827750165     
 Born           1   2.0812398716947195E-002
 Born           2   3.2702409864792916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2402223532190382     
 Born           1   2.0812398716949686E-002
 Born           2   3.2702409849271661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6206609497810036     
 Born           1   2.0812398716969001E-002
 Born           2   3.2702409856300421E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6207910945335779     
 Born           1   2.1535745378809871E-002
 Born           2   3.4880086018179990E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.0360372981506     
 Born           1   1.6907773676888824E-002
 Born           2   2.0986641621836613E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7359387911994650     
 Born           1   2.1535745378816116E-002
 Born           2   3.4880086028423044E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6208120827750574     
 Born           1   2.0812398716978101E-002
 Born           2   3.2702409854030712E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6206609497806879     
 Born           1   2.0812398716940385E-002
 Born           2   3.2702409870690617E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2402223532190915     
 Born           1   2.0812398716959380E-002
 Born           2   3.2702409854455611E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6207910945337085     
 Born           1   2.1535745378815332E-002
 Born           2   3.4880086019635139E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2414520503311222     
 Born           1   2.0812398716943434E-002
 Born           2   3.2702409850358716E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2413009173220884     
 Born           1   2.0812398716940551E-002
 Born           2   3.2702409862650112E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2414520442422754     
 Born           1   2.1535745378823898E-002
 Born           2   3.4880086022875345E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6208120827750165     
 Born           1   2.0812398716947195E-002
 Born           2   3.2702409864792916E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2402223532190382     
 Born           1   2.0812398716949686E-002
 Born           2   3.2702409849271661E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6206609497810036     
 Born           1   2.0812398716969001E-002
 Born           2   3.2702409856300421E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6207910945335779     
 Born           1   2.1535745378809871E-002
 Born           2   3.4880086018179990E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.014176877638349     
 Born           1   1.7070087442306550E-002
 Born           2   2.1305949571909588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4549995227234307     
 Born           1   2.1750372316886295E-002
 Born           2   3.5441603368828264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5808102171427314     
 Born           1   2.1017785639437753E-002
 Born           2   3.3224553298025661E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5806596079042423     
 Born           1   2.1017785639415355E-002
 Born           2   3.3224553296466138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1602374913653835     
 Born           1   2.1017785639423463E-002
 Born           2   3.3224553308504394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5807910367537308     
 Born           1   2.1750372316878749E-002
 Born           2   3.5441603379976193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1614506503687529     
 Born           1   2.1017785639421561E-002
 Born           2   3.3224553313448295E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1613000411157959     
 Born           1   2.1017785639416253E-002
 Born           2   3.3224553304915061E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1614506445874984     
 Born           1   2.1750372316893363E-002
 Born           2   3.5441603365652351E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5808102171426914     
 Born           1   2.1017785639427414E-002
 Born           2   3.3224553274958006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1602374913653239     
 Born           1   2.1017785639426922E-002
 Born           2   3.3224553304756259E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5806596079045456     
 Born           1   2.1017785639424885E-002
 Born           2   3.3224553296372930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5807910367536011     
 Born           1   2.1750372316874815E-002
 Born           2   3.5441603381937020E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.2037016272550     
 Born           1   1.7070087442306550E-002
 Born           2   2.1305949571909588E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8345810627362944     
 Born           1   2.1750372316886295E-002
 Born           2   3.5441603368828264E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5808102171427314     
 Born           1   2.1017785639437753E-002
 Born           2   3.3224553298025661E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5806596079042423     
 Born           1   2.1017785639415355E-002
 Born           2   3.3224553296466138E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1602374913653835     
 Born           1   2.1017785639423463E-002
 Born           2   3.3224553308504394E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5807910367537308     
 Born           1   2.1750372316878749E-002
 Born           2   3.5441603379976193E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1614506503687529     
 Born           1   2.1017785639421561E-002
 Born           2   3.3224553313448295E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1613000411157959     
 Born           1   2.1017785639416253E-002
 Born           2   3.3224553304915061E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1614506445874984     
 Born           1   2.1750372316893363E-002
 Born           2   3.5441603365652351E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5808102171426914     
 Born           1   2.1017785639427414E-002
 Born           2   3.3224553274958006E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1602374913653239     
 Born           1   2.1017785639426922E-002
 Born           2   3.3224553304756259E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5806596079045456     
 Born           1   2.1017785639424885E-002
 Born           2   3.3224553296372930E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5807910367536011     
 Born           1   2.1750372316874815E-002
 Born           2   3.5441603381937020E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.607070138135157     
 Born           1   1.7271063437847820E-002
 Born           2   2.1692917960370059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5782848811672787     
 Born           1   2.2015412543829146E-002
 Born           2   3.6120366439694018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5375687120069834     
 Born           1   2.1271557475625154E-002
 Born           2   3.3855893575861248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5374186908226988     
 Born           1   2.1271557475620775E-002
 Born           2   3.3855893541738410E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0737749124777061     
 Born           1   2.1271557475652205E-002
 Born           2   3.3855893540336869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5375514693616599     
 Born           1   2.2015412543825538E-002
 Born           2   3.6120366442465591E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0749701655678638     
 Born           1   2.1271557475623246E-002
 Born           2   3.3855893580617216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0748201443693324     
 Born           1   2.1271557475636058E-002
 Born           2   3.3855893545826184E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0749701601157344     
 Born           1   2.2015412543823474E-002
 Born           2   3.6120366437638438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5375687120069466     
 Born           1   2.1271557475618895E-002
 Born           2   3.3855893553809985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0737749124776483     
 Born           1   2.1271557475617792E-002
 Born           2   3.3855893584199115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5374186908229928     
 Born           1   2.1271557475627118E-002
 Born           2   3.3855893570506766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5375514693615360     
 Born           1   2.2015412543817371E-002
 Born           2   3.6120366453649733E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.6127536039212     
 Born           1   1.7271063437847820E-002
 Born           2   2.1692917960370059E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9537318926848490     
 Born           1   2.2015412543829146E-002
 Born           2   3.6120366439694018E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5375687120069834     
 Born           1   2.1271557475625154E-002
 Born           2   3.3855893575861248E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5374186908226988     
 Born           1   2.1271557475620775E-002
 Born           2   3.3855893541738410E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0737749124777061     
 Born           1   2.1271557475652205E-002
 Born           2   3.3855893540336869E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5375514693616599     
 Born           1   2.2015412543825538E-002
 Born           2   3.6120366442465591E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0749701655678638     
 Born           1   2.1271557475623246E-002
 Born           2   3.3855893580617216E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0748201443693324     
 Born           1   2.1271557475636058E-002
 Born           2   3.3855893545826184E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0749701601157344     
 Born           1   2.2015412543823474E-002
 Born           2   3.6120366437638438E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5375687120069466     
 Born           1   2.1271557475618895E-002
 Born           2   3.3855893553809985E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0737749124776483     
 Born           1   2.1271557475617792E-002
 Born           2   3.3855893584199115E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5374186908229928     
 Born           1   2.1271557475627118E-002
 Born           2   3.3855893570506766E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5375514693615360     
 Born           1   2.2015412543817371E-002
 Born           2   3.6120366453649733E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.916398379688776     
 Born           1   1.7517095735250433E-002
 Born           2   2.2157140429203488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7251747520295009     
 Born           1   2.2339075351314651E-002
 Born           2   3.6932717580820181E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5420793607310741     
 Born           1   2.1581619969126081E-002
 Born           2   3.4611686462435762E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4915962894007673     
 Born           1   2.1581619969127722E-002
 Born           2   3.4611686456301976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0891872259562092     
 Born           1   2.1581619969144636E-002
 Born           2   3.4611686457034815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5471078861788117     
 Born           1   2.2339075351319546E-002
 Born           2   3.6932717570042141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9833267455881529     
 Born           1   2.1581619969120319E-002
 Born           2   3.4611686465799445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0891872259525606     
 Born           1   2.1581619969129044E-002
 Born           2   3.4611686451073214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9833267404806456     
 Born           1   2.2339075351318415E-002
 Born           2   3.6932717585418418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5420793607312056     
 Born           1   2.1581619969133742E-002
 Born           2   3.4611686468846764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0891872259561692     
 Born           1   2.1581619969120367E-002
 Born           2   3.4611686456716988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4915962894010528     
 Born           1   2.1581619969129693E-002
 Born           2   3.4611686457031895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5471078861785119     
 Born           1   2.2339075351326051E-002
 Born           2   3.6932717555618051E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5874650784302     
 Born           1   1.7517095735250433E-002
 Born           2   2.2157140429203488E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0957580633264463     
 Born           1   2.2339075351314651E-002
 Born           2   3.6932717580820181E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5420793607310741     
 Born           1   2.1581619969126081E-002
 Born           2   3.4611686462435762E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4915962894007673     
 Born           1   2.1581619969127722E-002
 Born           2   3.4611686456301976E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0891872259562092     
 Born           1   2.1581619969144636E-002
 Born           2   3.4611686457034815E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5471078861788117     
 Born           1   2.2339075351319546E-002
 Born           2   3.6932717570042141E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9833267455881529     
 Born           1   2.1581619969120319E-002
 Born           2   3.4611686465799445E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0891872259525606     
 Born           1   2.1581619969129044E-002
 Born           2   3.4611686451073214E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9833267404806456     
 Born           1   2.2339075351318415E-002
 Born           2   3.6932717585418418E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5420793607312056     
 Born           1   2.1581619969133742E-002
 Born           2   3.4611686468846764E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0891872259561692     
 Born           1   2.1581619969120367E-002
 Born           2   3.4611686456716988E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4915962894010528     
 Born           1   2.1581619969129693E-002
 Born           2   3.4611686457031895E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5471078861785119     
 Born           1   2.2339075351326051E-002
 Born           2   3.6932717555618051E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.001466023705071     
 Born           1   1.7815254039071013E-002
 Born           2   2.2709504820004638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8979193546230624     
 Born           1   2.2730468692682623E-002
 Born           2   3.7897211795337365E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5571244773262856     
 Born           1   2.1956740285138620E-002
 Born           2   3.5509246001661541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4437664195202022     
 Born           1   2.1956740285131258E-002
 Born           2   3.5509245998618978E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1193762547813586     
 Born           1   2.1956740285140552E-002
 Born           2   3.5509246000097471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5622518012875166     
 Born           1   2.2730468692682738E-002
 Born           2   3.7897211788111598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8876683885895122     
 Born           1   2.1956740285133638E-002
 Born           2   3.5509246002381702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1193762547776682     
 Born           1   2.1956740285134498E-002
 Born           2   3.5509245989733806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8876683838364077     
 Born           1   2.2730468692677183E-002
 Born           2   3.7897211777443299E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5571244773264183     
 Born           1   2.1956740285141992E-002
 Born           2   3.5509246002276141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1193762547813231     
 Born           1   2.1956740285121044E-002
 Born           2   3.5509246007817939E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4437664195204740     
 Born           1   2.1956740285136448E-002
 Born           2   3.5509246003036269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5622518012872106     
 Born           1   2.2730468692689819E-002
 Born           2   3.7897211773309873E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.44931705441422     
 Born           1   1.7815254039071013E-002
 Born           2   2.2709504820004638E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2627077252697090     
 Born           1   2.2730468692682623E-002
 Born           2   3.7897211795337365E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5571244773262856     
 Born           1   2.1956740285138620E-002
 Born           2   3.5509246001661541E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4437664195202022     
 Born           1   2.1956740285131258E-002
 Born           2   3.5509245998618978E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1193762547813586     
 Born           1   2.1956740285140552E-002
 Born           2   3.5509246000097471E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5622518012875166     
 Born           1   2.2730468692682738E-002
 Born           2   3.7897211788111598E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8876683885895122     
 Born           1   2.1956740285133638E-002
 Born           2   3.5509246002381702E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1193762547776682     
 Born           1   2.1956740285134498E-002
 Born           2   3.5509245989733806E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8876683838364077     
 Born           1   2.2730468692677183E-002
 Born           2   3.7897211777443299E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5571244773264183     
 Born           1   2.1956740285141992E-002
 Born           2   3.5509246002276141E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1193762547813231     
 Born           1   2.1956740285121044E-002
 Born           2   3.5509246007817939E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4437664195204740     
 Born           1   2.1956740285136448E-002
 Born           2   3.5509246003036269E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5622518012872106     
 Born           1   2.2730468692689819E-002
 Born           2   3.7897211773309873E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.963148302104166     
 Born           1   1.8173042994134282E-002
 Born           2   2.3361902665604215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0978106337534115     
 Born           1   2.3199315280655941E-002
 Born           2   3.9034235971844054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5771485891210664     
 Born           1   2.2406271898565606E-002
 Born           2   3.6567585450832213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3943285419974756     
 Born           1   2.2406271898559520E-002
 Born           2   3.6567585457852849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1595419953851431     
 Born           1   2.2406271898573644E-002
 Born           2   3.6567585443491392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5823934337070584     
 Born           1   2.3199315280657138E-002
 Born           2   3.9034235983382791E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7887939778886537     
 Born           1   2.2406271898571434E-002
 Born           2   3.6567585451933193E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1595419953813986     
 Born           1   2.2406271898555499E-002
 Born           2   3.6567585442087377E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7887939734946290     
 Born           1   2.3199315280658873E-002
 Born           2   3.9034235987394617E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5771485891212000     
 Born           1   2.2406271898548737E-002
 Born           2   3.6567585464564406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1595419953851067     
 Born           1   2.2406271898563184E-002
 Born           2   3.6567585456258238E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3943285419977340     
 Born           1   2.2406271898563722E-002
 Born           2   3.6567585448641711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5823934337067493     
 Born           1   2.3199315280664552E-002
 Born           2   3.9034235985236356E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.49873656711964     
 Born           1   1.8173042994134282E-002
 Born           2   2.3361902665604215E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4555535683218901     
 Born           1   2.3199315280655941E-002
 Born           2   3.9034235971844054E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5771485891210664     
 Born           1   2.2406271898565606E-002
 Born           2   3.6567585450832213E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3943285419974756     
 Born           1   2.2406271898559520E-002
 Born           2   3.6567585457852849E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1595419953851431     
 Born           1   2.2406271898573644E-002
 Born           2   3.6567585443491392E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5823934337070584     
 Born           1   2.3199315280657138E-002
 Born           2   3.9034235983382791E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7887939778886537     
 Born           1   2.2406271898571434E-002
 Born           2   3.6567585451933193E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1595419953813986     
 Born           1   2.2406271898555499E-002
 Born           2   3.6567585442087377E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7887939734946290     
 Born           1   2.3199315280658873E-002
 Born           2   3.9034235987394617E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5771485891212000     
 Born           1   2.2406271898548737E-002
 Born           2   3.6567585464564406E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1595419953851067     
 Born           1   2.2406271898563184E-002
 Born           2   3.6567585456258238E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3943285419977340     
 Born           1   2.2406271898563722E-002
 Born           2   3.6567585448641711E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5823934337067493     
 Born           1   2.3199315280664552E-002
 Born           2   3.9034235985236356E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.947062680255844     
 Born           1   1.8597920644651895E-002
 Born           2   2.4126636270733220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3238517372774652     
 Born           1   2.3755376783278451E-002
 Born           2   4.0365089692292219E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6028789669963399     
 Born           1   2.2939598011521890E-002
 Born           2   3.7806554977325418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3433810543233364     
 Born           1   2.2939598011489634E-002
 Born           2   3.7806554987258187E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2111412607486365     
 Born           1   2.2939598011498641E-002
 Born           2   3.7806554967827190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6082623257347239     
 Born           1   2.3755376783282427E-002
 Born           2   4.0365089690542019E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6869002592977314     
 Born           1   2.2939598011498748E-002
 Born           2   3.7806554971585950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2111412607448280     
 Born           1   2.2939598011498474E-002
 Born           2   3.7806554988314660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6869002552631223     
 Born           1   2.3755376783280442E-002
 Born           2   4.0365089690982530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6028789669964771     
 Born           1   2.2939598011501954E-002
 Born           2   3.7806554970765534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2111412607485921     
 Born           1   2.2939598011501479E-002
 Born           2   3.7806554976156573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3433810543235820     
 Born           1   2.2939598011521567E-002
 Born           2   3.7806554979639275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6082623257344117     
 Born           1   2.3755376783254348E-002
 Born           2   4.0365089700721986E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.98989361170936     
 Born           1   1.8597920644651895E-002
 Born           2   2.4126636270733220E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6728147522545385     
 Born           1   2.3755376783278451E-002
 Born           2   4.0365089692292219E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6028789669963399     
 Born           1   2.2939598011521890E-002
 Born           2   3.7806554977325418E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3433810543233364     
 Born           1   2.2939598011489634E-002
 Born           2   3.7806554987258187E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2111412607486365     
 Born           1   2.2939598011498641E-002
 Born           2   3.7806554967827190E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6082623257347239     
 Born           1   2.3755376783282427E-002
 Born           2   4.0365089690542019E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6869002592977314     
 Born           1   2.2939598011498748E-002
 Born           2   3.7806554971585950E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2111412607448280     
 Born           1   2.2939598011498474E-002
 Born           2   3.7806554988314660E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6869002552631223     
 Born           1   2.3755376783280442E-002
 Born           2   4.0365089690982530E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6028789669964771     
 Born           1   2.2939598011501954E-002
 Born           2   3.7806554970765534E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2111412607485921     
 Born           1   2.2939598011501479E-002
 Born           2   3.7806554976156573E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3433810543235820     
 Born           1   2.2939598011521567E-002
 Born           2   3.7806554979639275E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6082623257344117     
 Born           1   2.3755376783254348E-002
 Born           2   4.0365089700721986E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.129292682293737     
 Born           1   1.9096409163853342E-002
 Born           2   2.5015238468648738E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5705276446082124     
 Born           1   2.4407382825325445E-002
 Born           2   4.1910123201508745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6348711493431956     
 Born           1   2.3565097764322127E-002
 Born           2   3.9245098412201166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2905596156528443     
 Born           1   2.3565097764292216E-002
 Born           2   3.9245098421263342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2752871596337991     
 Born           1   2.3565097764302122E-002
 Born           2   3.9245098417365140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6404160479938255     
 Born           1   2.4407382825333057E-002
 Born           2   4.1910123201549830E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5812584814475468     
 Born           1   2.3565097764301053E-002
 Born           2   3.9245098408403735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2752871596299187     
 Born           1   2.3565097764291242E-002
 Born           2   3.9245098420614216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5812584777693637     
 Born           1   2.4407382825311699E-002
 Born           2   4.1910123205207996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6348711493433341     
 Born           1   2.3565097764295474E-002
 Born           2   3.9245098431329915E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2752871596337556     
 Born           1   2.3565097764302063E-002
 Born           2   3.9245098423576162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2905596156530805     
 Born           1   2.3565097764322213E-002
 Born           2   3.9245098414829706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6404160479935084     
 Born           1   2.4407382825331874E-002
 Born           2   4.1910123196360574E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.09513915463333     
 Born           1   1.9096409163853342E-002
 Born           2   2.5015238468648738E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9082820814135086     
 Born           1   2.4407382825325445E-002
 Born           2   4.1910123201508745E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6348711493431956     
 Born           1   2.3565097764322127E-002
 Born           2   3.9245098412201166E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2905596156528443     
 Born           1   2.3565097764292216E-002
 Born           2   3.9245098421263342E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2752871596337991     
 Born           1   2.3565097764302122E-002
 Born           2   3.9245098417365140E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6404160479938255     
 Born           1   2.4407382825333057E-002
 Born           2   4.1910123201549830E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5812584814475468     
 Born           1   2.3565097764301053E-002
 Born           2   3.9245098408403735E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2752871596299187     
 Born           1   2.3565097764291242E-002
 Born           2   3.9245098420614216E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5812584777693637     
 Born           1   2.4407382825311699E-002
 Born           2   4.1910123205207996E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6348711493433341     
 Born           1   2.3565097764295474E-002
 Born           2   3.9245098431329915E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2752871596337556     
 Born           1   2.3565097764302063E-002
 Born           2   3.9245098423576162E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2905596156530805     
 Born           1   2.3565097764322213E-002
 Born           2   3.9245098414829706E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6404160479935084     
 Born           1   2.4407382825331874E-002
 Born           2   4.1910123196360574E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.664634675124017     
 Born           1   1.9672552544547410E-002
 Born           2   2.6036327372348806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8246337071516336     
 Born           1   2.5161164877082358E-002
 Born           2   4.3685319335589648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6733290226155093     
 Born           1   2.4288346646596608E-002
 Born           2   4.0898057002834982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3207057070669914     
 Born           1   2.4288346646606757E-002
 Born           2   4.0898056985279424E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3523888184058137     
 Born           1   2.4288346646615354E-002
 Born           2   4.0898056992724695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6790598407130082     
 Born           1   2.5161164877079728E-002
 Born           2   4.3685319341970957E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6367450537458135     
 Born           1   2.4288346646599741E-002
 Born           2   4.0898057007889071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3523888184018409     
 Born           1   2.4288346646594173E-002
 Born           2   4.0898056994312258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6368260799939529     
 Born           1   2.5161164877083128E-002
 Born           2   4.3685319333104697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6733290226156474     
 Born           1   2.4288346646590506E-002
 Born           2   4.0898057007023431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3523888184057666     
 Born           1   2.4288346646604144E-002
 Born           2   4.0898057003391360E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3207057070663488     
 Born           1   2.4288346646601969E-002
 Born           2   4.0898057003520401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6790598407126827     
 Born           1   2.5161164877076436E-002
 Born           2   4.3685319341563568E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.85498693297643     
 Born           1   1.9672552544547410E-002
 Born           2   2.6036327372348806E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1478406349959158     
 Born           1   2.5161164877082358E-002
 Born           2   4.3685319335589648E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6733290226155093     
 Born           1   2.4288346646596608E-002
 Born           2   4.0898057002834982E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3207057070669914     
 Born           1   2.4288346646606757E-002
 Born           2   4.0898056985279424E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3523888184058137     
 Born           1   2.4288346646615354E-002
 Born           2   4.0898056992724695E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6790598407130082     
 Born           1   2.5161164877079728E-002
 Born           2   4.3685319341970957E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6367450537458135     
 Born           1   2.4288346646599741E-002
 Born           2   4.0898057007889071E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3523888184018409     
 Born           1   2.4288346646594173E-002
 Born           2   4.0898056994312258E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6368260799939529     
 Born           1   2.5161164877083128E-002
 Born           2   4.3685319333104697E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6733290226156474     
 Born           1   2.4288346646590506E-002
 Born           2   4.0898057007023431E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3523888184057666     
 Born           1   2.4288346646604144E-002
 Born           2   4.0898057003391360E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3207057070663488     
 Born           1   2.4288346646601969E-002
 Born           2   4.0898057003520401E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6790598407126827     
 Born           1   2.5161164877076436E-002
 Born           2   4.3685319341563568E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.631388658183234     
 Born           1   2.0325406852148988E-002
 Born           2   2.7191989322001120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0621267152457037     
 Born           1   2.6016606681915001E-002
 Born           2   4.5696488157580653E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7178281914214795     
 Born           1   2.5109177783251321E-002
 Born           2   4.2770744926201770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3594371183673899     
 Born           1   2.5109177783245836E-002
 Born           2   4.2770744918730235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4415974019915350     
 Born           1   2.5109177783259422E-002
 Born           2   4.2770744911778215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237692645977689     
 Born           1   2.6016606681903771E-002
 Born           2   4.5696488168787069E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7140396155239248     
 Born           1   2.5109177783224142E-002
 Born           2   4.2770744908403541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4415974019874618     
 Born           1   2.5109177783249254E-002
 Born           2   4.2770744903817522E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7141240304826608     
 Born           1   2.6016606681905967E-002
 Born           2   4.5696488162298593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7178281914216260     
 Born           1   2.5109177783260789E-002
 Born           2   4.2770744913231161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4415974019914888     
 Born           1   2.5109177783236129E-002
 Born           2   4.2770744901280394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3594371183667189     
 Born           1   2.5109177783255752E-002
 Born           2   4.2770744918356741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7237692645974385     
 Born           1   2.6016606681912816E-002
 Born           2   4.5696488184639839E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.10952970197695     
 Born           1   2.0325406852148988E-002
 Born           2   2.7191989322001120E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3664347385914386     
 Born           1   2.6016606681915001E-002
 Born           2   4.5696488157580653E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7178281914214795     
 Born           1   2.5109177783251321E-002
 Born           2   4.2770744926201770E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3594371183673899     
 Born           1   2.5109177783245836E-002
 Born           2   4.2770744918730235E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4415974019915350     
 Born           1   2.5109177783259422E-002
 Born           2   4.2770744911778215E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7237692645977689     
 Born           1   2.6016606681903771E-002
 Born           2   4.5696488168787069E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7140396155239248     
 Born           1   2.5109177783224142E-002
 Born           2   4.2770744908403541E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4415974019874618     
 Born           1   2.5109177783249254E-002
 Born           2   4.2770744903817522E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7141240304826608     
 Born           1   2.6016606681905967E-002
 Born           2   4.5696488162298593E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7178281914216260     
 Born           1   2.5109177783260789E-002
 Born           2   4.2770744913231161E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4415974019914888     
 Born           1   2.5109177783236129E-002
 Born           2   4.2770744901280394E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3594371183667189     
 Born           1   2.5109177783255752E-002
 Born           2   4.2770744918356741E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7237692645974385     
 Born           1   2.6016606681912816E-002
 Born           2   4.5696488184639839E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.059303747698316     
 Born           1   2.1045274959171179E-002
 Born           2   2.8472173159290601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2480490417464809     
 Born           1   2.6963041859994173E-002
 Born           2   4.7930196974345922E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7669227267574783     
 Born           1   2.6017249834492110E-002
 Born           2   4.4850481261140178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4021683572837182     
 Born           1   2.6017249834477413E-002
 Born           2   4.4850481241841183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5400185227435044     
 Born           1   2.6017249834496690E-002
 Born           2   4.4850481252433391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7730958614522425     
 Born           1   2.6963041860006955E-002
 Born           2   4.7930196969640322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7993165173248356     
 Born           1   2.6017249834463546E-002
 Born           2   4.4850481288460900E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5400185227393290     
 Born           1   2.6017249834480855E-002
 Born           2   4.4850481251415122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7994046742586542     
 Born           1   2.6963041859999107E-002
 Born           2   4.7930196971280104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7669227267576209     
 Born           1   2.6017249834494209E-002
 Born           2   4.4850481261389470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5400185227434671     
 Born           1   2.6017249834457471E-002
 Born           2   4.4850481273183082E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4021683572830201     
 Born           1   2.6017249834491416E-002
 Born           2   4.4850481256771345E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7730958614519032     
 Born           1   2.6963041860009879E-002
 Born           2   4.7930196968337382E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.41125603135276     
 Born           1   2.1045274959171179E-002
 Born           2   2.8472173159290601E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.5283288249619869     
 Born           1   2.6963041859994173E-002
 Born           2   4.7930196974345922E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7669227267574783     
 Born           1   2.6017249834492110E-002
 Born           2   4.4850481261140178E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4021683572837182     
 Born           1   2.6017249834477413E-002
 Born           2   4.4850481241841183E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5400185227435044     
 Born           1   2.6017249834496690E-002
 Born           2   4.4850481252433391E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7730958614522425     
 Born           1   2.6963041860006955E-002
 Born           2   4.7930196969640322E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7993165173248356     
 Born           1   2.6017249834463546E-002
 Born           2   4.4850481288460900E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5400185227393290     
 Born           1   2.6017249834480855E-002
 Born           2   4.4850481251415122E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7994046742586542     
 Born           1   2.6963041859999107E-002
 Born           2   4.7930196971280104E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7669227267576209     
 Born           1   2.6017249834494209E-002
 Born           2   4.4850481261389470E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5400185227434671     
 Born           1   2.6017249834457471E-002
 Born           2   4.4850481273183082E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4021683572830201     
 Born           1   2.6017249834491416E-002
 Born           2   4.4850481256771345E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7730958614519032     
 Born           1   2.6963041860009879E-002
 Born           2   4.7930196968337382E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.376416778140126     
 Born           1   2.1808720729433642E-002
 Born           2   2.9846973647917385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.9152538783617707     
 Born           1   2.7973090156618526E-002
 Born           2   5.0341129758540723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8176568605295946     
 Born           1   2.6986115914390880E-002
 Born           2   4.7094797047076038E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4463334112242756     
 Born           1   2.6986115914380760E-002
 Born           2   4.7094797054079449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6417341686791795     
 Born           1   2.6986115914398177E-002
 Born           2   4.7094797050897085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8240773878624350     
 Born           1   2.7973090156621003E-002
 Born           2   5.0341129763766353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8874490658078633     
 Born           1   2.6986115914381010E-002
 Born           2   4.7094797046793719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6417341686748737     
 Born           1   2.6986115914379372E-002
 Born           2   4.7094797053646073E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8875412259014324     
 Born           1   2.7973090156615345E-002
 Born           2   5.0341129775568396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8176568605297421     
 Born           1   2.6986115914396834E-002
 Born           2   4.7094797033062352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6417341686791307     
 Born           1   2.6986115914384358E-002
 Born           2   4.7094797046601347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4463334112235389     
 Born           1   2.6986115914401011E-002
 Born           2   4.7094797029041643E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8240773878620899     
 Born           1   2.7973090156632897E-002
 Born           2   5.0341129766245138E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.93534901529642     
 Born           1   2.1808720729433642E-002
 Born           2   2.9846973647917385E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.9152538783617707     
 Born           1   2.7973090156618526E-002
 Born           2   5.0341129758540723E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8176568605295946     
 Born           1   2.6986115914390880E-002
 Born           2   4.7094797047076038E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4463334112242756     
 Born           1   2.6986115914380760E-002
 Born           2   4.7094797054079449E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6417341686791795     
 Born           1   2.6986115914398177E-002
 Born           2   4.7094797050897085E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8240773878624350     
 Born           1   2.7973090156621003E-002
 Born           2   5.0341129763766353E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8874490658078633     
 Born           1   2.6986115914381010E-002
 Born           2   4.7094797046793719E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6417341686748737     
 Born           1   2.6986115914379372E-002
 Born           2   4.7094797053646073E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8875412259014324     
 Born           1   2.7973090156615345E-002
 Born           2   5.0341129775568396E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8176568605297421     
 Born           1   2.6986115914396834E-002
 Born           2   4.7094797033062352E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6417341686791307     
 Born           1   2.6986115914384358E-002
 Born           2   4.7094797046601347E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4463334112235389     
 Born           1   2.6986115914401011E-002
 Born           2   4.7094797029041643E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8240773878620899     
 Born           1   2.7973090156632897E-002
 Born           2   5.0341129766245138E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.328292825454895     
 Born           1   2.2573353060521360E-002
 Born           2   3.1258003555552010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6436432917886554     
 Born           1   2.8996024861060305E-002
 Born           2   5.2837580436141062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8651092204298574     
 Born           1   2.7966849491949889E-002
 Born           2   4.9417915607931898E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4876587695348733     
 Born           1   2.7966849491948838E-002
 Born           2   4.9417915607331867E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7368895923944709     
 Born           1   2.7966849491956935E-002
 Born           2   4.9417915608496930E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8717804691564677     
 Born           1   2.8996024861061887E-002
 Born           2   5.2837580436153232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9699000557703394     
 Born           1   2.7966849491944803E-002
 Born           2   4.9417915597209579E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7368895923900496     
 Born           1   2.7966849491948175E-002
 Born           2   4.9417915605603513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9699963049806168     
 Born           1   2.8996024861071248E-002
 Born           2   5.2837580430418941E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8651092204300044     
 Born           1   2.7966849491966136E-002
 Born           2   4.9417915598698853E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7368895923944203     
 Born           1   2.7966849491931449E-002
 Born           2   4.9417915607849953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4876587695340979     
 Born           1   2.7966849491943762E-002
 Born           2   4.9417915603618190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8717804691561142     
 Born           1   2.8996024861053269E-002
 Born           2   5.2837580439763225E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.43668240505349     
 Born           1   2.2573353060521360E-002
 Born           2   3.1258003555552010E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6436432917886554     
 Born           1   2.8996024861060305E-002
 Born           2   5.2837580436141062E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8651092204298574     
 Born           1   2.7966849491949889E-002
 Born           2   4.9417915607931898E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4876587695348733     
 Born           1   2.7966849491948838E-002
 Born           2   4.9417915607331867E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7368895923944709     
 Born           1   2.7966849491956935E-002
 Born           2   4.9417915608496930E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8717804691564677     
 Born           1   2.8996024861061887E-002
 Born           2   5.2837580436153232E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9699000557703394     
 Born           1   2.7966849491944803E-002
 Born           2   4.9417915597209579E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7368895923900496     
 Born           1   2.7966849491948175E-002
 Born           2   4.9417915605603513E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9699963049806168     
 Born           1   2.8996024861071248E-002
 Born           2   5.2837580430418941E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8651092204300044     
 Born           1   2.7966849491966136E-002
 Born           2   4.9417915598698853E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7368895923944203     
 Born           1   2.7966849491931449E-002
 Born           2   4.9417915607849953E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4876587695340979     
 Born           1   2.7966849491943762E-002
 Born           2   4.9417915603618190E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8717804691561142     
 Born           1   2.8996024861053269E-002
 Born           2   5.2837580439763225E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.413270420023636     
 Born           1   2.3275203677585149E-002
 Born           2   3.2612783716297356E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3888308152982631     
 Born           1   2.9953928689174941E-002
 Born           2   5.5271039335913548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9022823769026127     
 Born           1   2.8884367908039926E-002
 Born           2   5.1681077208682768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5200669185889262     
 Born           1   2.8884367908023987E-002
 Born           2   5.1681077222209254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8114714682797359     
 Born           1   2.8884367908042507E-002
 Born           2   5.1681077218291645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9091892095222942     
 Born           1   2.9953928689182997E-002
 Born           2   5.5271039329419739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0345294931534239     
 Born           1   2.8884367908025170E-002
 Born           2   5.1681077218521150E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8114714682752195     
 Born           1   2.8884367908021822E-002
 Born           2   5.1681077227673280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0346296432543385     
 Born           1   2.9953928689185710E-002
 Born           2   5.5271039340040380E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9022823769027593     
 Born           1   2.8884367908034551E-002
 Born           2   5.1681077229843982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8114714682796853     
 Born           1   2.8884367908031547E-002
 Born           2   5.1681077211115806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5200669185881144     
 Born           1   2.8884367908038340E-002
 Born           2   5.1681077205584145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9091892095219358     
 Born           1   2.9953928689191594E-002
 Born           2   5.5271039328649752E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.34211832353765     
 Born           1   2.3275203677585149E-002
 Born           2   3.2612783716297356E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.3888308152982631     
 Born           1   2.9953928689174941E-002
 Born           2   5.5271039335913548E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9022823769026127     
 Born           1   2.8884367908039926E-002
 Born           2   5.1681077208682768E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5200669185889262     
 Born           1   2.8884367908023987E-002
 Born           2   5.1681077222209254E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8114714682797359     
 Born           1   2.8884367908042507E-002
 Born           2   5.1681077218291645E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9091892095222942     
 Born           1   2.9953928689182997E-002
 Born           2   5.5271039329419739E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0345294931534239     
 Born           1   2.8884367908025170E-002
 Born           2   5.1681077218521150E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8114714682752195     
 Born           1   2.8884367908021822E-002
 Born           2   5.1681077227673280E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0346296432543385     
 Born           1   2.9953928689185710E-002
 Born           2   5.5271039340040380E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9022823769027593     
 Born           1   2.8884367908034551E-002
 Born           2   5.1681077229843982E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8114714682796853     
 Born           1   2.8884367908031547E-002
 Born           2   5.1681077211115806E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5200669185881144     
 Born           1   2.8884367908038340E-002
 Born           2   5.1681077205584145E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9091892095219358     
 Born           1   2.9953928689191594E-002
 Born           2   5.5271039328649752E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.848662191840162     
 Born           1   2.3833583759685684E-002
 Born           2   3.3789469910971366E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0835395803234071     
 Born           1   3.0746470898193958E-002
 Born           2   5.7441405740668170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9208322645587268     
 Born           1   2.9642070227412099E-002
 Born           2   5.3697474854917788E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5363091253961021     
 Born           1   2.9642070227396258E-002
 Born           2   5.3697474851322072E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8487678211813376     
 Born           1   2.9642070227412446E-002
 Born           2   5.3697474860925271E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9279356990822429     
 Born           1   3.0746470898199440E-002
 Born           2   5.7441405736241548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0668592341804644     
 Born           1   2.9642070227396188E-002
 Born           2   5.3697474849325331E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8487678211767351     
 Born           1   2.9642070227402520E-002
 Born           2   5.3697474852279789E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0669627375110524     
 Born           1   3.0746470898200103E-002
 Born           2   5.7441405736160491E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9208322645588831     
 Born           1   2.9642070227416849E-002
 Born           2   5.3697474848846473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8487678211812870     
 Born           1   2.9642070227393010E-002
 Born           2   5.3697474851523022E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5363091253952583     
 Born           1   2.9642070227416394E-002
 Born           2   5.3697474854843412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9279356990818783     
 Born           1   3.0746470898202989E-002
 Born           2   5.7441405743119361E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.07815116583788     
 Born           1   2.3833583759685684E-002
 Born           2   3.3789469910971366E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0835395803234071     
 Born           1   3.0746470898193958E-002
 Born           2   5.7441405740668170E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9208322645587268     
 Born           1   2.9642070227412099E-002
 Born           2   5.3697474854917788E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5363091253961021     
 Born           1   2.9642070227396258E-002
 Born           2   5.3697474851322072E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8487678211813376     
 Born           1   2.9642070227412446E-002
 Born           2   5.3697474860925271E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9279356990822429     
 Born           1   3.0746470898199440E-002
 Born           2   5.7441405736241548E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0668592341804644     
 Born           1   2.9642070227396188E-002
 Born           2   5.3697474849325331E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8487678211767351     
 Born           1   2.9642070227402520E-002
 Born           2   5.3697474852279789E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0669627375110524     
 Born           1   3.0746470898200103E-002
 Born           2   5.7441405736160491E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9208322645588831     
 Born           1   2.9642070227416849E-002
 Born           2   5.3697474848846473E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8487678211812870     
 Born           1   2.9642070227393010E-002
 Born           2   5.3697474851523022E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5363091253952583     
 Born           1   2.9642070227416394E-002
 Born           2   5.3697474854843412E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9279356990818783     
 Born           1   3.0746470898202989E-002
 Born           2   5.7441405743119361E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.649607555031047     
 Born           1   2.4167939422894247E-002
 Born           2   3.4659495816566950E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6456561135659467     
 Born           1   3.1270154174945657E-002
 Born           2   5.9130664073467119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9130356795668426     
 Born           1   3.0140410410211628E-002
 Born           2   5.5263767929793630E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5296736697298776     
 Born           1   3.0140410410188983E-002
 Born           2   5.5263767936835672E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8333075275290440     
 Born           1   3.0140410410206993E-002
 Born           2   5.5263767930039920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9202720174790553     
 Born           1   3.1270154174945386E-002
 Born           2   5.9130664064755419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0534857389668231     
 Born           1   3.0140410410182041E-002
 Born           2   5.5263767941024460E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8333075275244068     
 Born           1   3.0140410410186939E-002
 Born           2   5.5263767933251659E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0535916681485000     
 Born           1   3.1270154174945698E-002
 Born           2   5.9130664068868936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9130356795669936     
 Born           1   3.0140410410205369E-002
 Born           2   5.5263767941758601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8333075275289934     
 Born           1   3.0140410410184247E-002
 Born           2   5.5263767946611171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5296736697290134     
 Born           1   3.0140410410210143E-002
 Born           2   5.5263767933579637E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9202720174786929     
 Born           1   3.1270154174945684E-002
 Born           2   5.9130664065746224E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.65624960916318     
 Born           1   2.4167939422894247E-002
 Born           2   3.4659495816566950E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6456561135659467     
 Born           1   3.1270154174945657E-002
 Born           2   5.9130664073467119E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9130356795668426     
 Born           1   3.0140410410211628E-002
 Born           2   5.5263767929793630E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5296736697298776     
 Born           1   3.0140410410188983E-002
 Born           2   5.5263767936835672E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8333075275290440     
 Born           1   3.0140410410206993E-002
 Born           2   5.5263767930039920E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9202720174790553     
 Born           1   3.1270154174945386E-002
 Born           2   5.9130664064755419E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0534857389668231     
 Born           1   3.0140410410182041E-002
 Born           2   5.5263767941024460E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8333075275244068     
 Born           1   3.0140410410186939E-002
 Born           2   5.5263767933251659E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0535916681485000     
 Born           1   3.1270154174945698E-002
 Born           2   5.9130664068868936E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9130356795669936     
 Born           1   3.0140410410205369E-002
 Born           2   5.5263767941758601E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8333075275289934     
 Born           1   3.0140410410184247E-002
 Born           2   5.5263767946611171E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5296736697290134     
 Born           1   3.0140410410210143E-002
 Born           2   5.5263767933579637E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9202720174786929     
 Born           1   3.1270154174945684E-002
 Born           2   5.9130664065746224E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.875898721783585     
 Born           1   2.4224842670383207E-002
 Born           2   3.5127081949866534E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.003394937514708     
 Born           1   3.1450925060075539E-002
 Born           2   6.0165639230878412E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8746863135111900     
 Born           1   3.0308315999358820E-002
 Born           2   5.6218704784323820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4965012034115555     
 Born           1   3.0308315999334440E-002
 Born           2   5.6218704789479093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7566600843008349     
 Born           1   3.0308315999349685E-002
 Born           2   5.6218704797236838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8819739689612938     
 Born           1   3.1450925060064652E-002
 Born           2   6.0165639231502777E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9871045196725801     
 Born           1   3.0308315999331155E-002
 Born           2   5.6218704792753662E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7566600842962110     
 Born           1   3.0308315999330069E-002
 Born           2   5.6218704793822563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9872116618773106     
 Born           1   3.1450925060059268E-002
 Born           2   6.0165639229702005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8746863135113343     
 Born           1   3.0308315999347774E-002
 Born           2   5.6218704793332815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7566600843007780     
 Born           1   3.0308315999346518E-002
 Born           2   5.6218704787542329E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4965012034106699     
 Born           1   3.0308315999347014E-002
 Born           2   5.6218704786005940E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8819739689609416     
 Born           1   3.1450925060067719E-002
 Born           2   6.0165639233001090E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.32483008058762     
 Born           1   2.4224842670383207E-002
 Born           2   3.5127081949866534E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.003394937514708     
 Born           1   3.1450925060075539E-002
 Born           2   6.0165639230878412E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8746863135111900     
 Born           1   3.0308315999358820E-002
 Born           2   5.6218704784323820E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4965012034115555     
 Born           1   3.0308315999334440E-002
 Born           2   5.6218704789479093E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7566600843008349     
 Born           1   3.0308315999349685E-002
 Born           2   5.6218704797236838E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8819739689612938     
 Born           1   3.1450925060064652E-002
 Born           2   6.0165639231502777E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9871045196725801     
 Born           1   3.0308315999331155E-002
 Born           2   5.6218704792753662E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7566600842962110     
 Born           1   3.0308315999330069E-002
 Born           2   5.6218704793822563E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9872116618773106     
 Born           1   3.1450925060059268E-002
 Born           2   6.0165639229702005E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8746863135113343     
 Born           1   3.0308315999347774E-002
 Born           2   5.6218704793332815E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7566600843007780     
 Born           1   3.0308315999346518E-002
 Born           2   5.6218704787542329E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4965012034106699     
 Born           1   3.0308315999347014E-002
 Born           2   5.6218704786005940E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8819739689609416     
 Born           1   3.1450925060067719E-002
 Born           2   6.0165639233001090E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.965297170971027     
 Born           1   2.4002459623528049E-002
 Born           2   3.5168236505587270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.125302263920371     
 Born           1   3.1276038683293594E-002
 Born           2   6.0484628234807640E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8075147126678259     
 Born           1   3.0133841583656042E-002
 Born           2   5.6505279300085293E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4382876443629682     
 Born           1   3.0133841583638611E-002
 Born           2   5.6505279295728230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6222831246492806     
 Born           1   3.0133841583653929E-002
 Born           2   5.6505279299865159E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8147686389099813     
 Born           1   3.1276038683302726E-002
 Born           2   6.0484628241916103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8707098201767991     
 Born           1   3.0133841583624452E-002
 Born           2   5.6505279312543968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6222831246447358     
 Born           1   3.0133841583627152E-002
 Born           2   5.6505279297480443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8708168876638842     
 Born           1   3.1276038683297216E-002
 Born           2   6.0484628244269520E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8075147126679654     
 Born           1   3.0133841583651615E-002
 Born           2   5.6505279297056493E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6222831246492344     
 Born           1   3.0133841583638299E-002
 Born           2   5.6505279299340432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4382876443620862     
 Born           1   3.0133841583660299E-002
 Born           2   5.6505279300338711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8147686389096385     
 Born           1   3.1276038683289806E-002
 Born           2   6.0484628237306889E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.87550756929727     
 Born           1   2.4002459623528049E-002
 Born           2   3.5168236505587270E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.125302263920371     
 Born           1   3.1276038683293594E-002
 Born           2   6.0484628234807640E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8075147126678259     
 Born           1   3.0133841583656042E-002
 Born           2   5.6505279300085293E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4382876443629682     
 Born           1   3.0133841583638611E-002
 Born           2   5.6505279295728230E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6222831246492806     
 Born           1   3.0133841583653929E-002
 Born           2   5.6505279299865159E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8147686389099813     
 Born           1   3.1276038683302726E-002
 Born           2   6.0484628241916103E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8707098201767991     
 Born           1   3.0133841583624452E-002
 Born           2   5.6505279312543968E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6222831246447358     
 Born           1   3.0133841583627152E-002
 Born           2   5.6505279297480443E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8708168876638842     
 Born           1   3.1276038683297216E-002
 Born           2   6.0484628244269520E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8075147126679654     
 Born           1   3.0133841583651615E-002
 Born           2   5.6505279297056493E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6222831246492344     
 Born           1   3.0133841583638299E-002
 Born           2   5.6505279299340432E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4382876443620862     
 Born           1   3.0133841583660299E-002
 Born           2   5.6505279300338711E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8147686389096385     
 Born           1   3.1276038683289806E-002
 Born           2   6.0484628237306889E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.965533866353191     
 Born           1   2.3555956797261777E-002
 Born           2   3.4844007554507232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.034817027433659     
 Born           1   3.0804614587318754E-002
 Born           2   6.0166758543962275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7194257838801268     
 Born           1   2.9674258992600552E-002
 Born           2   5.6198008099040298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3618922315557676     
 Born           1   2.9674258992591414E-002
 Born           2   5.6198008090688065E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4460000544068770     
 Born           1   2.9674258992605923E-002
 Born           2   5.6198008091419265E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7265745247796311     
 Born           1   3.0804614587319906E-002
 Born           2   6.0166758546778619E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7180087222379612     
 Born           1   2.9674258992579639E-002
 Born           2   5.6198008096460778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4460000544024396     
 Born           1   2.9674258992591327E-002
 Born           2   5.6198008093927553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7181146075511258     
 Born           1   3.0804614587312353E-002
 Born           2   6.0166758542588469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7194257838802645     
 Born           1   2.9674258992618805E-002
 Born           2   5.6198008087123595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4460000544068352     
 Born           1   2.9674258992581821E-002
 Born           2   5.6198008099115067E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3618922315548905     
 Born           1   2.9674258992604501E-002
 Born           2   5.6198008095905368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7265745247792976     
 Born           1   3.0804614587324655E-002
 Born           2   6.0166758546125780E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.28623980443024     
 Born           1   2.3555956797261777E-002
 Born           2   3.4844007554507232E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.034817027433659     
 Born           1   3.0804614587318754E-002
 Born           2   6.0166758543962275E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7194257838801268     
 Born           1   2.9674258992600552E-002
 Born           2   5.6198008099040298E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3618922315557676     
 Born           1   2.9674258992591414E-002
 Born           2   5.6198008090688065E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4460000544068770     
 Born           1   2.9674258992605923E-002
 Born           2   5.6198008091419265E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7265745247796311     
 Born           1   3.0804614587319906E-002
 Born           2   6.0166758546778619E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7180087222379612     
 Born           1   2.9674258992579639E-002
 Born           2   5.6198008096460778E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4460000544024396     
 Born           1   2.9674258992591327E-002
 Born           2   5.6198008093927553E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7181146075511258     
 Born           1   3.0804614587312353E-002
 Born           2   6.0166758542588469E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7194257838802645     
 Born           1   2.9674258992618805E-002
 Born           2   5.6198008087123595E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4460000544068352     
 Born           1   2.9674258992581821E-002
 Born           2   5.6198008099115067E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3618922315548905     
 Born           1   2.9674258992604501E-002
 Born           2   5.6198008095905368E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7265745247792976     
 Born           1   3.0804614587324655E-002
 Born           2   6.0166758546125780E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.492049791445154     
 Born           1   2.2979295412077161E-002
 Born           2   3.4278356461658367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7984386066742406     
 Born           1   3.0148688833731438E-002
 Born           2   5.9403411378699809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6222037441823809     
 Born           1   2.9037731636450355E-002
 Born           2   5.5476105014923612E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2775457062657387     
 Born           1   2.9037731636419983E-002
 Born           2   5.5476105031795885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2514056001227569     
 Born           1   2.9037731636447729E-002
 Born           2   5.5476105016557850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6292021347839141     
 Born           1   3.0148688833728766E-002
 Born           2   5.9403411382193237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5494411568044804     
 Born           1   2.9037731636431564E-002
 Born           2   5.5476105018569242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2514056001184422     
 Born           1   2.9037731636429309E-002
 Born           2   5.5476105022217596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5495451282586314     
 Born           1   3.0148688833736614E-002
 Born           2   5.9403411376380660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6222037441825043     
 Born           1   2.9037731636448103E-002
 Born           2   5.5476105016837744E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2514056001227090     
 Born           1   2.9037731636435634E-002
 Born           2   5.5476105021442635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2775457062648607     
 Born           1   2.9037731636449089E-002
 Born           2   5.5476105013294774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6292021347835934     
 Born           1   3.0148688833724936E-002
 Born           2   5.9403411382789244E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   668.85929209509789     
 Born           1   2.2979295412077161E-002
 Born           2   3.4278356461658367E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7984386066742406     
 Born           1   3.0148688833731438E-002
 Born           2   5.9403411378699809E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6222037441823809     
 Born           1   2.9037731636450355E-002
 Born           2   5.5476105014923612E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2775457062657387     
 Born           1   2.9037731636419983E-002
 Born           2   5.5476105031795885E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2514056001227569     
 Born           1   2.9037731636447729E-002
 Born           2   5.5476105016557850E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6292021347839141     
 Born           1   3.0148688833728766E-002
 Born           2   5.9403411382193237E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5494411568044804     
 Born           1   2.9037731636431564E-002
 Born           2   5.5476105018569242E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2514056001184422     
 Born           1   2.9037731636429309E-002
 Born           2   5.5476105022217596E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5495451282586314     
 Born           1   3.0148688833736614E-002
 Born           2   5.9403411376380660E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6222037441825043     
 Born           1   2.9037731636448103E-002
 Born           2   5.5476105016837744E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2514056001227090     
 Born           1   2.9037731636435634E-002
 Born           2   5.5476105021442635E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2775457062648607     
 Born           1   2.9037731636449089E-002
 Born           2   5.5476105013294774E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6292021347835934     
 Born           1   3.0148688833724936E-002
 Born           2   5.9403411382789244E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.428678748073537     
 Born           1   2.2376072559418956E-002
 Born           2   3.3616868759809952E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5031189295754324     
 Born           1   2.9437902149679659E-002
 Born           2   5.8432940844690756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5281679300146100     
 Born           1   2.8349268300714943E-002
 Born           2   5.4562450432569746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1959462347663301     
 Born           1   2.8349268300687212E-002
 Born           2   5.4562450433846401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0631691317419172     
 Born           1   2.8349268300708969E-002
 Born           2   5.4562450430293660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5350015014666978     
 Born           1   2.9437902149678345E-002
 Born           2   5.8432940851343414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3863785152577490     
 Born           1   2.8349268300692475E-002
 Born           2   5.4562450422288562E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0631691317377232     
 Born           1   2.8349268300689755E-002
 Born           2   5.4562450440092551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3864802908796907     
 Born           1   2.9437902149677810E-002
 Born           2   5.8432940852608135E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5281679300147264     
 Born           1   2.8349268300713697E-002
 Born           2   5.4562450423833631E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0631691317418621     
 Born           1   2.8349268300692364E-002
 Born           2   5.4562450426957462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1959462347654757     
 Born           1   2.8349268300714089E-002
 Born           2   5.4562450429131192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5350015014663936     
 Born           1   2.9437902149674976E-002
 Born           2   5.8432940841698541E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.38623263120303     
 Born           1   2.2376072559418956E-002
 Born           2   3.3616868759809952E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5031189295754324     
 Born           1   2.9437902149679659E-002
 Born           2   5.8432940844690756E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5281679300146100     
 Born           1   2.8349268300714943E-002
 Born           2   5.4562450432569746E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1959462347663301     
 Born           1   2.8349268300687212E-002
 Born           2   5.4562450433846401E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0631691317419172     
 Born           1   2.8349268300708969E-002
 Born           2   5.4562450430293660E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5350015014666978     
 Born           1   2.9437902149678345E-002
 Born           2   5.8432940851343414E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3863785152577490     
 Born           1   2.8349268300692475E-002
 Born           2   5.4562450422288562E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0631691317377232     
 Born           1   2.8349268300689755E-002
 Born           2   5.4562450440092551E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3864802908796907     
 Born           1   2.9437902149677810E-002
 Born           2   5.8432940852608135E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5281679300147264     
 Born           1   2.8349268300713697E-002
 Born           2   5.4562450423833631E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0631691317418621     
 Born           1   2.8349268300692364E-002
 Born           2   5.4562450426957462E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1959462347654757     
 Born           1   2.8349268300714089E-002
 Born           2   5.4562450429131192E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5350015014663936     
 Born           1   2.9437902149674976E-002
 Born           2   5.8432940841698541E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.599677858092413     
 Born           1   2.1836148649568458E-002
 Born           2   3.2990963434082195E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.2179471602043215     
 Born           1   2.8788638206956745E-002
 Born           2   5.7478755830421635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4476309760121486     
 Born           1   2.7721010362598487E-002
 Born           2   5.3665786020410599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1260511864444425     
 Born           1   2.7721010362589289E-002
 Born           2   5.3665786006753047E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9019436801005645     
 Born           1   2.7721010362603112E-002
 Born           2   5.3665786015996230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4543130203665071     
 Born           1   2.8788638206957245E-002
 Born           2   5.7478755828714396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2467131115683907     
 Born           1   2.7721010362590465E-002
 Born           2   5.3665785998418168E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9019436800964904     
 Born           1   2.7721010362589497E-002
 Born           2   5.3665786009208765E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2468128223936734     
 Born           1   2.8788638206962258E-002
 Born           2   5.7478755828474028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4476309760122654     
 Born           1   2.7721010362599406E-002
 Born           2   5.3665786007425096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9019436801005201     
 Born           1   2.7721010362582191E-002
 Born           2   5.3665786011853134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1260511864436040     
 Born           1   2.7721010362600804E-002
 Born           2   5.3665786022193339E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4543130203662096     
 Born           1   2.8788638206952020E-002
 Born           2   5.7478755833759636E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.74655115031840     
 Born           1   2.1836148649568458E-002
 Born           2   3.2990963434082195E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.2179471602043215     
 Born           1   2.8788638206956745E-002
 Born           2   5.7478755830421635E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4476309760121486     
 Born           1   2.7721010362598487E-002
 Born           2   5.3665786020410599E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1260511864444425     
 Born           1   2.7721010362589289E-002
 Born           2   5.3665786006753047E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.9019436801005645     
 Born           1   2.7721010362603112E-002
 Born           2   5.3665786015996230E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4543130203665071     
 Born           1   2.8788638206957245E-002
 Born           2   5.7478755828714396E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2467131115683907     
 Born           1   2.7721010362590465E-002
 Born           2   5.3665785998418168E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.9019436800964904     
 Born           1   2.7721010362589497E-002
 Born           2   5.3665786009208765E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2468128223936734     
 Born           1   2.8788638206962258E-002
 Born           2   5.7478755828474028E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4476309760122654     
 Born           1   2.7721010362599406E-002
 Born           2   5.3665786007425096E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.9019436801005201     
 Born           1   2.7721010362582191E-002
 Born           2   5.3665786011853134E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1260511864436040     
 Born           1   2.7721010362600804E-002
 Born           2   5.3665786022193339E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4543130203662096     
 Born           1   2.8788638206952020E-002
 Born           2   5.7478755833759636E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.580599489766321     
 Born           1   2.1425244885742233E-002
 Born           2   3.2499848359717438E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9918523913340742     
 Born           1   2.8288414173917240E-002
 Born           2   5.6714411332646498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3878986671149551     
 Born           1   2.7237235254466703E-002
 Born           2   5.2948180570569099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0742074453324224     
 Born           1   2.7237235254438105E-002
 Born           2   5.2948180574511129E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7823618465229067     
 Born           1   2.7237235254455473E-002
 Born           2   5.2948180574883763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3944635074153156     
 Born           1   2.8288414173919932E-002
 Born           2   5.6714411335644927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1431218032096728     
 Born           1   2.7237235254434309E-002
 Born           2   5.2948180567631595E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7823618465189259     
 Born           1   2.7237235254440152E-002
 Born           2   5.2948180569519842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1432198970217415     
 Born           1   2.8288414173925747E-002
 Born           2   5.6714411330591752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3878986671150635     
 Born           1   2.7237235254448901E-002
 Born           2   5.2948180580202201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7823618465228606     
 Born           1   2.7237235254436627E-002
 Born           2   5.2948180569085829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0742074453315840     
 Born           1   2.7237235254457544E-002
 Born           2   5.2948180574659773E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3944635074150229     
 Born           1   2.8288414173914658E-002
 Born           2   5.6714411340380661E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   589.95519245778291     
 Born           1   2.1425244885742233E-002
 Born           2   3.2499848359717438E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9918523913340742     
 Born           1   2.8288414173917240E-002
 Born           2   5.6714411332646498E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3878986671149551     
 Born           1   2.7237235254466703E-002
 Born           2   5.2948180570569099E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0742074453324224     
 Born           1   2.7237235254438105E-002
 Born           2   5.2948180574511129E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7823618465229067     
 Born           1   2.7237235254455473E-002
 Born           2   5.2948180574883763E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3944635074153156     
 Born           1   2.8288414173919932E-002
 Born           2   5.6714411335644927E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1431218032096728     
 Born           1   2.7237235254434309E-002
 Born           2   5.2948180567631595E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7823618465189259     
 Born           1   2.7237235254440152E-002
 Born           2   5.2948180569519842E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1432198970217415     
 Born           1   2.8288414173925747E-002
 Born           2   5.6714411330591752E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3878986671150635     
 Born           1   2.7237235254448901E-002
 Born           2   5.2948180580202201E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7823618465228606     
 Born           1   2.7237235254436627E-002
 Born           2   5.2948180569085829E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0742074453315840     
 Born           1   2.7237235254457544E-002
 Born           2   5.2948180574659773E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3944635074150229     
 Born           1   2.8288414173914658E-002
 Born           2   5.6714411340380661E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.674587310631509     
 Born           1   2.1184645220789864E-002
 Born           2   3.2207555514014175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8569862678919939     
 Born           1   2.7993470832105578E-002
 Born           2   5.6254466237484859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3534170356817774     
 Born           1   2.6952074646881517E-002
 Born           2   5.2516562725612252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0442782176576357     
 Born           1   2.6952074646860530E-002
 Born           2   5.2516562722106667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7133293127810161     
 Born           1   2.6952074646882675E-002
 Born           2   5.2516562718428871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3599126117260640     
 Born           1   2.7993470832103535E-002
 Born           2   5.6254466237989501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0833200946987436     
 Born           1   2.6952074646866418E-002
 Born           2   5.2516562719723699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7133293127770628     
 Born           1   2.6952074646867753E-002
 Born           2   5.2516562714153218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0834172265411768     
 Born           1   2.7993470832100308E-002
 Born           2   5.6254466247792667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3534170356818822     
 Born           1   2.6952074646889368E-002
 Born           2   5.2516562718295568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7133293127809761     
 Born           1   2.6952074646866508E-002
 Born           2   5.2516562716789266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0442782176568106     
 Born           1   2.6952074646882349E-002
 Born           2   5.2516562719209347E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3599126117257776     
 Born           1   2.7993470832099517E-002
 Born           2   5.6254466238873918E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.43582553564386     
 Born           1   2.1184645220789864E-002
 Born           2   3.2207555514014175E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8569862678919939     
 Born           1   2.7993470832105578E-002
 Born           2   5.6254466237484859E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3534170356817774     
 Born           1   2.6952074646881517E-002
 Born           2   5.2516562725612252E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0442782176576357     
 Born           1   2.6952074646860530E-002
 Born           2   5.2516562722106667E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7133293127810161     
 Born           1   2.6952074646882675E-002
 Born           2   5.2516562718428871E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3599126117260640     
 Born           1   2.7993470832103535E-002
 Born           2   5.6254466237989501E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0833200946987436     
 Born           1   2.6952074646866418E-002
 Born           2   5.2516562719723699E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7133293127770628     
 Born           1   2.6952074646867753E-002
 Born           2   5.2516562714153218E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0834172265411768     
 Born           1   2.7993470832100308E-002
 Born           2   5.6254466247792667E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3534170356818822     
 Born           1   2.6952074646889368E-002
 Born           2   5.2516562718295568E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7133293127809761     
 Born           1   2.6952074646866508E-002
 Born           2   5.2516562716789266E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0442782176568106     
 Born           1   2.6952074646882349E-002
 Born           2   5.2516562719209347E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3599126117257776     
 Born           1   2.7993470832099517E-002
 Born           2   5.6254466238873918E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.375420542288111     
 Born           1   2.0219576087037585E-002
 Born           2   3.1007557663386541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3051039634727974     
 Born           1   2.6797922727038941E-002
 Born           2   5.4336056003901315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2179668702582553     
 Born           1   2.5796670610123015E-002
 Born           2   5.0717454802467289E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9267021151604273     
 Born           1   2.5796670610106414E-002
 Born           2   5.0717454797404634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4421471650321918     
 Born           1   2.5796670610123962E-002
 Born           2   5.0717454797536548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2241806547343566     
 Born           1   2.6797922727033671E-002
 Born           2   5.4336056015582956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8483982207030318     
 Born           1   2.5796670610103670E-002
 Born           2   5.0717454801746464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4421471650284516     
 Born           1   2.5796670610113349E-002
 Born           2   5.0717454789142946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8484914013617733     
 Born           1   2.6797922727040461E-002
 Born           2   5.4336056006131681E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2179668702583499     
 Born           1   2.5796670610130055E-002
 Born           2   5.0717454794328610E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4421471650321473     
 Born           1   2.5796670610107975E-002
 Born           2   5.0717454801145179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9267021151596408     
 Born           1   2.5796670610119213E-002
 Born           2   5.0717454806025552E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2241806547340945     
 Born           1   2.6797922727043223E-002
 Born           2   5.4336056011502812E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.14857862489282     
 Born           1   2.0219576087037585E-002
 Born           2   3.1007557663386541E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.3051039634727974     
 Born           1   2.6797922727038941E-002
 Born           2   5.4336056003901315E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2179668702582553     
 Born           1   2.5796670610123015E-002
 Born           2   5.0717454802467289E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9267021151604273     
 Born           1   2.5796670610106414E-002
 Born           2   5.0717454797404634E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4421471650321918     
 Born           1   2.5796670610123962E-002
 Born           2   5.0717454797536548E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2241806547343566     
 Born           1   2.6797922727033671E-002
 Born           2   5.4336056015582956E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8483982207030318     
 Born           1   2.5796670610103670E-002
 Born           2   5.0717454801746464E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4421471650284516     
 Born           1   2.5796670610113349E-002
 Born           2   5.0717454789142946E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8484914013617733     
 Born           1   2.6797922727040461E-002
 Born           2   5.4336056006131681E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2179668702583499     
 Born           1   2.5796670610130055E-002
 Born           2   5.0717454794328610E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4421471650321473     
 Born           1   2.5796670610107975E-002
 Born           2   5.0717454801145179E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9267021151596408     
 Born           1   2.5796670610119213E-002
 Born           2   5.0717454806025552E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2241806547340945     
 Born           1   2.6797922727043223E-002
 Born           2   5.4336056011502812E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.60851461034122     
 Born           1   1.6783287563458836E-002
 Born           2   2.6508768228998635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3402506369085527     
 Born           1   2.2430643249897120E-002
 Born           2   4.6885087444575163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7593016636206955     
 Born           1   2.1580058481554542E-002
 Born           2   4.3738972504793458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5284852446862689     
 Born           1   2.1580058481543242E-002
 Born           2   4.3738972503798960E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5237752928656705     
 Born           1   2.1580058481558580E-002
 Born           2   4.3738972501807992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7644740769526461     
 Born           1   2.2430643249899122E-002
 Born           2   4.6885087443888829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0528109814850941     
 Born           1   2.1580058481547419E-002
 Born           2   4.3738972498288401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5237752928626449     
 Born           1   2.1580058481543245E-002
 Born           2   4.3738972505885731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0528892344021465     
 Born           1   2.2430643249896298E-002
 Born           2   4.6885087447480913E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7593016636207670     
 Born           1   2.1580058481562494E-002
 Born           2   4.3738972501078108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5237752928656452     
 Born           1   2.1580058481538805E-002
 Born           2   4.3738972509154878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5284852446855945     
 Born           1   2.1580058481554039E-002
 Born           2   4.3738972505235095E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7644740769524381     
 Born           1   2.2430643249899601E-002
 Born           2   4.6885087443965632E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.56735573305713     
 Born           1   1.6783287563458836E-002
 Born           2   2.6508768228998635E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3402506369085527     
 Born           1   2.2430643249897120E-002
 Born           2   4.6885087444575163E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7593016636206955     
 Born           1   2.1580058481554542E-002
 Born           2   4.3738972504793458E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5284852446862689     
 Born           1   2.1580058481543242E-002
 Born           2   4.3738972503798960E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5237752928656705     
 Born           1   2.1580058481558580E-002
 Born           2   4.3738972501807992E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7644740769526461     
 Born           1   2.2430643249899122E-002
 Born           2   4.6885087443888829E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0528109814850941     
 Born           1   2.1580058481547419E-002
 Born           2   4.3738972498288401E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5237752928626449     
 Born           1   2.1580058481543245E-002
 Born           2   4.3738972505885731E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0528892344021465     
 Born           1   2.2430643249896298E-002
 Born           2   4.6885087447480913E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7593016636207670     
 Born           1   2.1580058481562494E-002
 Born           2   4.3738972501078108E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5237752928656452     
 Born           1   2.1580058481538805E-002
 Born           2   4.3738972509154878E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5284852446855945     
 Born           1   2.1580058481554039E-002
 Born           2   4.3738972505235095E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7644740769524381     
 Born           1   2.2430643249899601E-002
 Born           2   4.6885087443965632E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.852836872719763     
 Born           1   1.3516356793546267E-002
 Born           2   2.2034821445139441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6351862902728307     
 Born           1   1.8181144803086708E-002
 Born           2   3.9254375584336541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3461871954144504     
 Born           1   1.7480653126382643E-002
 Born           2   3.6599466055158217E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1697303104670493     
 Born           1   1.7480653126375773E-002
 Born           2   3.6599466047903428E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6965118356892241     
 Born           1   1.7480653126387059E-002
 Born           2   3.6599466051735398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3503251920804014     
 Born           1   1.8181144803088297E-002
 Born           2   3.9254375583147225E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3361374654066402     
 Born           1   1.7480653126375346E-002
 Born           2   3.6599466048744511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6965118356868469     
 Born           1   1.7480653126377664E-002
 Born           2   3.6599466047414358E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3362005562494721     
 Born           1   1.8181144803085494E-002
 Born           2   3.9254375585561276E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3461871954145017     
 Born           1   1.7480653126389141E-002
 Born           2   3.6599466045055235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6965118356891931     
 Born           1   1.7480653126372439E-002
 Born           2   3.6599466050552926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1697303104664973     
 Born           1   1.7480653126383007E-002
 Born           2   3.6599466054997369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3503251920802366     
 Born           1   1.8181144803083815E-002
 Born           2   3.9254375587592271E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.21346390901977     
 Born           1   1.3516356793546267E-002
 Born           2   2.2034821445139441E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6351862902728307     
 Born           1   1.8181144803086708E-002
 Born           2   3.9254375584336541E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3461871954144504     
 Born           1   1.7480653126382643E-002
 Born           2   3.6599466055158217E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1697303104670493     
 Born           1   1.7480653126375773E-002
 Born           2   3.6599466047903428E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6965118356892241     
 Born           1   1.7480653126387059E-002
 Born           2   3.6599466051735398E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3503251920804014     
 Born           1   1.8181144803088297E-002
 Born           2   3.9254375583147225E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3361374654066402     
 Born           1   1.7480653126375346E-002
 Born           2   3.6599466048744511E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6965118356868469     
 Born           1   1.7480653126377664E-002
 Born           2   3.6599466047414358E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3362005562494721     
 Born           1   1.8181144803085494E-002
 Born           2   3.9254375585561276E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3461871954145017     
 Born           1   1.7480653126389141E-002
 Born           2   3.6599466045055235E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6965118356891931     
 Born           1   1.7480653126372439E-002
 Born           2   3.6599466050552926E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1697303104664973     
 Born           1   1.7480653126383007E-002
 Born           2   3.6599466054997369E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3503251920802366     
 Born           1   1.8181144803083815E-002
 Born           2   3.9254375587592271E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.662517021422104     
 Born           1   1.3280016695747155E-002
 Born           2   2.1904583856447533E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7965429254660714     
 Born           1   1.7918777582317455E-002
 Born           2   3.9133754287505001E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2844375226761520     
 Born           1   1.7223964418108213E-002
 Born           2   3.6480662588161214E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1162109513937359     
 Born           1   1.7223964418104046E-002
 Born           2   3.6480662586823227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5729761605934640     
 Born           1   1.7223964418109385E-002
 Born           2   3.6480662586454856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2885391959140036     
 Born           1   1.7918777582320269E-002
 Born           2   3.9133754289264667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2291320833264678     
 Born           1   1.7223964418095532E-002
 Born           2   3.6480662591800948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5729761605911450     
 Born           1   1.7223964418104077E-002
 Born           2   3.6480662585243355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2291950337490509     
 Born           1   1.7918777582318444E-002
 Born           2   3.9133754292438473E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2844375226762039     
 Born           1   1.7223964418114381E-002
 Born           2   3.6480662585684530E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5729761605934423     
 Born           1   1.7223964418098037E-002
 Born           2   3.6480662586604306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1162109513931824     
 Born           1   1.7223964418109979E-002
 Born           2   3.6480662592362003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2885391959138481     
 Born           1   1.7918777582320442E-002
 Born           2   3.9133754288479177E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.68674205904625     
 Born           1   1.3280016695747155E-002
 Born           2   2.1904583856447533E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7965429254660714     
 Born           1   1.7918777582317455E-002
 Born           2   3.9133754287505001E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2844375226761520     
 Born           1   1.7223964418108213E-002
 Born           2   3.6480662588161214E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1162109513937359     
 Born           1   1.7223964418104046E-002
 Born           2   3.6480662586823227E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5729761605934640     
 Born           1   1.7223964418109385E-002
 Born           2   3.6480662586454856E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2885391959140036     
 Born           1   1.7918777582320269E-002
 Born           2   3.9133754289264667E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2291320833264678     
 Born           1   1.7223964418095532E-002
 Born           2   3.6480662591800948E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5729761605911450     
 Born           1   1.7223964418104077E-002
 Born           2   3.6480662585243355E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2291950337490509     
 Born           1   1.7918777582318444E-002
 Born           2   3.9133754292438473E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2844375226762039     
 Born           1   1.7223964418114381E-002
 Born           2   3.6480662585684530E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5729761605934423     
 Born           1   1.7223964418098037E-002
 Born           2   3.6480662586604306E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1162109513931824     
 Born           1   1.7223964418109979E-002
 Born           2   3.6480662592362003E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2885391959138481     
 Born           1   1.7918777582320442E-002
 Born           2   3.9133754288479177E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.258229706567093     
 Born           1   1.4219273930141666E-002
 Born           2   2.3633701178696982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.9080242930163891     
 Born           1   1.9259086402621611E-002
 Born           2   4.2350697089144505E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3309354427510089     
 Born           1   1.8508728547733735E-002
 Born           2   3.9476674082778297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1568404892601818     
 Born           1   1.8508728547720441E-002
 Born           2   3.9476674080604871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6663701831083473     
 Born           1   1.8508728547730866E-002
 Born           2   3.9476674083335563E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3354352361472688     
 Born           1   1.9259086402620931E-002
 Born           2   4.2350697088658077E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3100789163596991     
 Born           1   1.8508728547718695E-002
 Born           2   3.9476674080884596E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6663701831058630     
 Born           1   1.8508728547722512E-002
 Born           2   3.9476674086160140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3101486322516007     
 Born           1   1.9259086402621355E-002
 Born           2   4.2350697088086269E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3309354427510669     
 Born           1   1.8508728547733118E-002
 Born           2   3.9476674085271779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6663701831083269     
 Born           1   1.8508728547723376E-002
 Born           2   3.9476674079539528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1568404892595674     
 Born           1   1.8508728547736570E-002
 Born           2   3.9476674083700682E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3354352361471085     
 Born           1   1.9259086402619013E-002
 Born           2   4.2350697089497731E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.56196518940635     
 Born           1   1.4219273930141666E-002
 Born           2   2.3633701178696982E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.9080242930163891     
 Born           1   1.9259086402621611E-002
 Born           2   4.2350697089144505E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3309354427510089     
 Born           1   1.8508728547733735E-002
 Born           2   3.9476674082778297E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1568404892601818     
 Born           1   1.8508728547720441E-002
 Born           2   3.9476674080604871E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6663701831083473     
 Born           1   1.8508728547730866E-002
 Born           2   3.9476674083335563E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3354352361472688     
 Born           1   1.9259086402620931E-002
 Born           2   4.2350697088658077E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3100789163596991     
 Born           1   1.8508728547718695E-002
 Born           2   3.9476674080884596E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6663701831058630     
 Born           1   1.8508728547722512E-002
 Born           2   3.9476674086160140E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3101486322516007     
 Born           1   1.9259086402621355E-002
 Born           2   4.2350697088086269E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3309354427510669     
 Born           1   1.8508728547733118E-002
 Born           2   3.9476674085271779E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6663701831083269     
 Born           1   1.8508728547723376E-002
 Born           2   3.9476674079539528E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1568404892595674     
 Born           1   1.8508728547736570E-002
 Born           2   3.9476674083700682E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3354352361471085     
 Born           1   1.9259086402619013E-002
 Born           2   4.2350697089497731E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.712528111193663     
 Born           1   1.5226711772524798E-002
 Born           2   2.5474759057132372E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.2156864608204296     
 Born           1   2.0705803887280643E-002
 Born           2   4.5799908577489042E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3832958807795155     
 Born           1   1.9895769380389068E-002
 Born           2   4.2689278663230895E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2025803940053437     
 Born           1   1.9895769380374573E-002
 Born           2   4.2689278664151864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715256556057208     
 Born           1   1.9895769380388454E-002
 Born           2   4.2689278661187052E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3882301813207067     
 Born           1   2.0705803887281871E-002
 Born           2   4.5799908579485756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4012179661755111     
 Born           1   1.9895769380370423E-002
 Born           2   4.2689278674010541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715256556030337     
 Born           1   1.9895769380374066E-002
 Born           2   4.2689278662911713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4012950519258736     
 Born           1   2.0705803887281372E-002
 Born           2   4.5799908583386018E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3832958807795765     
 Born           1   1.9895769380393162E-002
 Born           2   4.2689278657981005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7715256556056960     
 Born           1   1.9895769380371454E-002
 Born           2   4.2689278663633337E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2025803940046584     
 Born           1   1.9895769380386119E-002
 Born           2   4.2689278663303211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3882301813205429     
 Born           1   2.0705803887280848E-002
 Born           2   4.5799908585116743E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.43124140748677     
 Born           1   1.5226711772524798E-002
 Born           2   2.5474759057132372E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.2156864608204296     
 Born           1   2.0705803887280643E-002
 Born           2   4.5799908577489042E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3832958807795155     
 Born           1   1.9895769380389068E-002
 Born           2   4.2689278663230895E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2025803940053437     
 Born           1   1.9895769380374573E-002
 Born           2   4.2689278664151864E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7715256556057208     
 Born           1   1.9895769380388454E-002
 Born           2   4.2689278661187052E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3882301813207067     
 Born           1   2.0705803887281871E-002
 Born           2   4.5799908579485756E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4012179661755111     
 Born           1   1.9895769380370423E-002
 Born           2   4.2689278674010541E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7715256556030337     
 Born           1   1.9895769380374066E-002
 Born           2   4.2689278662911713E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4012950519258736     
 Born           1   2.0705803887281372E-002
 Born           2   4.5799908583386018E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3832958807795765     
 Born           1   1.9895769380393162E-002
 Born           2   4.2689278657981005E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7715256556056960     
 Born           1   1.9895769380371454E-002
 Born           2   4.2689278663633337E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2025803940046584     
 Born           1   1.9895769380386119E-002
 Born           2   4.2689278663303211E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3882301813205429     
 Born           1   2.0705803887280848E-002
 Born           2   4.5799908585116743E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.927155302555100     
 Born           1   1.6253430488229737E-002
 Born           2   2.7339524949494949E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6795109325306541     
 Born           1   2.2191658968279831E-002
 Born           2   4.9322629404811344E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4391898743763953     
 Born           1   2.1320578824492599E-002
 Born           2   4.5970597285479982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2513944915619539     
 Born           1   2.1320578824478791E-002
 Born           2   4.5970597290821785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8837634191342159     
 Born           1   2.1320578824496582E-002
 Born           2   4.5970597281726989E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4445738396442007     
 Born           1   2.2191658968277485E-002
 Born           2   4.9322629404848207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4984935533304675     
 Born           1   2.1320578824484401E-002
 Born           2   4.5970597283460221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8837634191313710     
 Born           1   2.1320578824483575E-002
 Born           2   4.5970597282280426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4985782510976002     
 Born           1   2.2191658968276226E-002
 Born           2   4.9322629401532906E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4391898743764480     
 Born           1   2.1320578824495062E-002
 Born           2   4.5970597284977108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8837634191341937     
 Born           1   2.1320578824481965E-002
 Born           2   4.5970597279830441E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2513944915611943     
 Born           1   2.1320578824499579E-002
 Born           2   4.5970597285485071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4445738396440246     
 Born           1   2.2191658968277329E-002
 Born           2   4.9322629403572778E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.85932621428464     
 Born           1   1.6253430488229737E-002
 Born           2   2.7339524949494949E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6795109325306541     
 Born           1   2.2191658968279831E-002
 Born           2   4.9322629404811344E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4391898743763953     
 Born           1   2.1320578824492599E-002
 Born           2   4.5970597285479982E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2513944915619539     
 Born           1   2.1320578824478791E-002
 Born           2   4.5970597290821785E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8837634191342159     
 Born           1   2.1320578824496582E-002
 Born           2   4.5970597281726989E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4445738396442007     
 Born           1   2.2191658968277485E-002
 Born           2   4.9322629404848207E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4984935533304675     
 Born           1   2.1320578824484401E-002
 Born           2   4.5970597283460221E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8837634191313710     
 Born           1   2.1320578824483575E-002
 Born           2   4.5970597282280426E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4985782510976002     
 Born           1   2.2191658968276226E-002
 Born           2   4.9322629401532906E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4391898743764480     
 Born           1   2.1320578824495062E-002
 Born           2   4.5970597284977108E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8837634191341937     
 Born           1   2.1320578824481965E-002
 Born           2   4.5970597279830441E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2513944915611943     
 Born           1   2.1320578824499579E-002
 Born           2   4.5970597285485071E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4445738396440246     
 Born           1   2.2191658968277329E-002
 Born           2   4.9322629403572778E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.551542931784020     
 Born           1   1.7213148966652110E-002
 Born           2   2.9073984454897766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.183481914045686     
 Born           1   2.3592872065396581E-002
 Born           2   5.2629698872847323E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4937213474045357     
 Born           1   2.2664415267202854E-002
 Born           2   4.9051240095555045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2990071932119809     
 Born           1   2.2664415267185954E-002
 Born           2   4.9051240109001917E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9932522776801487     
 Born           1   2.2664415267200203E-002
 Born           2   4.9051240101456507E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4995311052318725     
 Born           1   2.3592872065397608E-002
 Born           2   5.2629698870945937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5933851218130362     
 Born           1   2.2664415267180642E-002
 Born           2   4.9051240101257929E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9932522776770902     
 Born           1   2.2664415267185083E-002
 Born           2   4.9051240100391515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5934770133245122     
 Born           1   2.3592872065397133E-002
 Born           2   5.2629698871090014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4937213474045832     
 Born           1   2.2664415267204616E-002
 Born           2   4.9051240102975244E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9932522776800985     
 Born           1   2.2664415267181898E-002
 Born           2   4.9051240102928521E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2990071932111538     
 Born           1   2.2664415267205494E-002
 Born           2   4.9051240094771093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4995311052316842     
 Born           1   2.3592872065398843E-002
 Born           2   5.2629698868891347E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.57994344014361     
 Born           1   1.7213148966652110E-002
 Born           2   2.9073984454897766E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.183481914045686     
 Born           1   2.3592872065396581E-002
 Born           2   5.2629698872847323E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4937213474045357     
 Born           1   2.2664415267202854E-002
 Born           2   4.9051240095555045E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2990071932119809     
 Born           1   2.2664415267185954E-002
 Born           2   4.9051240109001917E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9932522776801487     
 Born           1   2.2664415267200203E-002
 Born           2   4.9051240101456507E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4995311052318725     
 Born           1   2.3592872065397608E-002
 Born           2   5.2629698870945937E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5933851218130362     
 Born           1   2.2664415267180642E-002
 Born           2   4.9051240101257929E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9932522776770902     
 Born           1   2.2664415267185083E-002
 Born           2   4.9051240100391515E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5934770133245122     
 Born           1   2.3592872065397133E-002
 Born           2   5.2629698871090014E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4937213474045832     
 Born           1   2.2664415267204616E-002
 Born           2   4.9051240102975244E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9932522776800985     
 Born           1   2.2664415267181898E-002
 Born           2   4.9051240102928521E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2990071932111538     
 Born           1   2.2664415267205494E-002
 Born           2   4.9051240094771093E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4995311052316842     
 Born           1   2.3592872065398843E-002
 Born           2   5.2629698868891347E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.844998441608908     
 Born           1   1.7982541473099165E-002
 Born           2   3.0459166266981805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.514733404857438     
 Born           1   2.4726768683419637E-002
 Born           2   5.5296470790330264E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5391606559101949     
 Born           1   2.3752004433579596E-002
 Born           2   5.1535554365397629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3386724249255502     
 Born           1   2.3752004433563186E-002
 Born           2   5.1535554364292908E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0844757851383764     
 Born           1   2.3752004433584811E-002
 Born           2   5.1535554364967621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5453151995048835     
 Born           1   2.4726768683429209E-002
 Born           2   5.5296470788183618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6724453160253629     
 Born           1   2.3752004433562495E-002
 Born           2   5.1535554371747395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0844757851351758     
 Born           1   2.3752004433556823E-002
 Born           2   5.1535554368087216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6725430213281069     
 Born           1   2.4726768683429764E-002
 Born           2   5.5296470784651315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5391606559102364     
 Born           1   2.3752004433574642E-002
 Born           2   5.1535554369521284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0844757851383169     
 Born           1   2.3752004433562741E-002
 Born           2   5.1535554365915688E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3386724249246285     
 Born           1   2.3752004433585012E-002
 Born           2   5.1535554365017548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5453151995046917     
 Born           1   2.4726768683435763E-002
 Born           2   5.5296470780552197E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.65319736474117     
 Born           1   1.7982541473099165E-002
 Born           2   3.0459166266981805E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.514733404857438     
 Born           1   2.4726768683419637E-002
 Born           2   5.5296470790330264E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5391606559101949     
 Born           1   2.3752004433579596E-002
 Born           2   5.1535554365397629E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3386724249255502     
 Born           1   2.3752004433563186E-002
 Born           2   5.1535554364292908E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0844757851383764     
 Born           1   2.3752004433584811E-002
 Born           2   5.1535554364967621E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5453151995048835     
 Born           1   2.4726768683429209E-002
 Born           2   5.5296470788183618E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6724453160253629     
 Born           1   2.3752004433562495E-002
 Born           2   5.1535554371747395E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0844757851351758     
 Born           1   2.3752004433556823E-002
 Born           2   5.1535554368087216E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6725430213281069     
 Born           1   2.4726768683429764E-002
 Born           2   5.5296470784651315E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5391606559102364     
 Born           1   2.3752004433574642E-002
 Born           2   5.1535554369521284E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0844757851383169     
 Born           1   2.3752004433562741E-002
 Born           2   5.1535554365915688E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3386724249246285     
 Born           1   2.3752004433585012E-002
 Born           2   5.1535554365017548E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5453151995046917     
 Born           1   2.4726768683435763E-002
 Born           2   5.5296470780552197E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.703960369756103     
 Born           1   1.8425602915460217E-002
 Born           2   3.1254318608957647E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.396017520154317     
 Born           1   2.5386608329685964E-002
 Born           2   5.6843698214236161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5663899154493068     
 Born           1   2.4384957206837553E-002
 Born           2   5.2976982650565663E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3624355506547716     
 Born           1   2.4384957206821146E-002
 Born           2   5.2976982649686842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1391341621653126     
 Born           1   2.4384957206844252E-002
 Born           2   5.2976982651153314E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5727442549953363     
 Born           1   2.5386608329676132E-002
 Born           2   5.6843698210318972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7198149903823667     
 Born           1   2.4384957206827752E-002
 Born           2   5.2976982644631201E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1391341621620348     
 Born           1   2.4384957206820140E-002
 Born           2   5.2976982651862796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7199160567894527     
 Born           1   2.5386608329672534E-002
 Born           2   5.6843698220443035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5663899154493806     
 Born           1   2.4384957206849696E-002
 Born           2   5.2976982644279432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1391341621652749     
 Born           1   2.4384957206830433E-002
 Born           2   5.2976982646845304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3624355506538597     
 Born           1   2.4384957206842608E-002
 Born           2   5.2976982650535888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5727442549951149     
 Born           1   2.5386608329683598E-002
 Born           2   5.6843698210092428E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.19158199379586     
 Born           1   1.8425602915460217E-002
 Born           2   3.1254318608957647E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.396017520154317     
 Born           1   2.5386608329685964E-002
 Born           2   5.6843698214236161E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5663899154493068     
 Born           1   2.4384957206837553E-002
 Born           2   5.2976982650565663E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3624355506547716     
 Born           1   2.4384957206821146E-002
 Born           2   5.2976982649686842E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1391341621653126     
 Born           1   2.4384957206844252E-002
 Born           2   5.2976982651153314E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5727442549953363     
 Born           1   2.5386608329676132E-002
 Born           2   5.6843698210318972E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7198149903823667     
 Born           1   2.4384957206827752E-002
 Born           2   5.2976982644631201E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1391341621620348     
 Born           1   2.4384957206820140E-002
 Born           2   5.2976982651862796E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7199160567894527     
 Born           1   2.5386608329672534E-002
 Born           2   5.6843698220443035E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5663899154493806     
 Born           1   2.4384957206849696E-002
 Born           2   5.2976982644279432E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1391341621652749     
 Born           1   2.4384957206830433E-002
 Born           2   5.2976982646845304E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3624355506538597     
 Born           1   2.4384957206842608E-002
 Born           2   5.2976982650535888E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5727442549951149     
 Born           1   2.5386608329683598E-002
 Born           2   5.6843698210092428E-005
 end RHOVAL
10.11.2023 12:16:09:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:16:09:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71278453
          p =  0.74908459
          d =  9.54786726
          ns   9.54786726
          -------------------
          TOT 11.00632179
   ==========================
      2   s =  0.70978861
          p =  0.70560509
          d =  9.54069856
          ns   9.54069856
          -------------------
          TOT 10.95243739
   ==========================
      3   s =  0.70978129
          p =  0.70560062
          d =  9.54069820
          ns   9.54069820
          -------------------
          TOT 10.95242560
   ==========================
      4   s =  0.70978129
          p =  0.70560062
          d =  9.54069820
          ns   9.54069820
          -------------------
          TOT 10.95242560
   ==========================
      5   s =  0.70978129
          p =  0.70560062
          d =  9.54069820
          ns   9.54069820
          -------------------
          TOT 10.95242560
   ==========================
      6   s =  0.70978861
          p =  0.70560509
          d =  9.54069856
          ns   9.54069856
          -------------------
          TOT 10.95243739
   ==========================
      7   s =  0.70978129
          p =  0.70560062
          d =  9.54069820
          ns   9.54069820
          -------------------
          TOT 10.95242560
   ==========================
      8   s =  0.70978129
          p =  0.70560062
          d =  9.54069820
          ns   9.54069820
          -------------------
          TOT 10.95242560
   ==========================
      9   s =  0.70978861
          p =  0.70560509
          d =  9.54069856
          ns   9.54069856
          -------------------
          TOT 10.95243739
   ==========================
     10   s =  0.70978129
          p =  0.70560062
          d =  9.54069820
          ns   9.54069820
          -------------------
          TOT 10.95242560
   ==========================
     11   s =  0.70978129
          p =  0.70560062
          d =  9.54069820
          ns   9.54069820
          -------------------
          TOT 10.95242560
   ==========================
     12   s =  0.70978129
          p =  0.70560062
          d =  9.54069820
          ns   9.54069820
          -------------------
          TOT 10.95242560
   ==========================
     13   s =  0.70978861
          p =  0.70560509
          d =  9.54069856
          ns   9.54069856
          -------------------
          TOT 10.95243739

############################################

10.11.2023 12:16:09:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:16:09:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:16:09:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:09:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006322
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =     0.006322

  Atom    2 charge in wigner seitz cell =   28.952437
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047563

  Atom    3 charge in wigner seitz cell =   28.952426
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047574

  Atom    4 charge in wigner seitz cell =   28.952426
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047574

  Atom    5 charge in wigner seitz cell =   28.952426
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047574

  Atom    6 charge in wigner seitz cell =   28.952437
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047563

  Atom    7 charge in wigner seitz cell =   28.952426
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047574

  Atom    8 charge in wigner seitz cell =   28.952426
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047574

  Atom    9 charge in wigner seitz cell =   28.952437
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047563

  Atom   10 charge in wigner seitz cell =   28.952426
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047574

  Atom   11 charge in wigner seitz cell =   28.952426
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047574

  Atom   12 charge in wigner seitz cell =   28.952426
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047574

  Atom   13 charge in wigner seitz cell =   28.952437
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  18 charge neutrality in unit cell =    -0.047563

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:16:09:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:09:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:09:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:09:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:16:09:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:09:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:09:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:09:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:16:10:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:10:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:10:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:10:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:10:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:10:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  3.6346D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.3776D-02
      rms-error for atom  2 :v+ + v- =  3.3929D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.3942D-02
      rms-error for atom  3 :v+ + v- =  3.3923D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.3943D-02
      rms-error for atom  4 :v+ + v- =  3.3923D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.3943D-02
      rms-error for atom  5 :v+ + v- =  3.3923D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.3943D-02
      rms-error for atom  6 :v+ + v- =  3.3929D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.3942D-02
      rms-error for atom  7 :v+ + v- =  3.3923D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.3943D-02
      rms-error for atom  8 :v+ + v- =  3.3923D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.3943D-02
      rms-error for atom  9 :v+ + v- =  3.3929D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.3942D-02
      rms-error for atom 10 :v+ + v- =  3.3923D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.3943D-02
      rms-error for atom 11 :v+ + v- =  3.3923D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.3943D-02
      rms-error for atom 12 :v+ + v- =  3.3923D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.3943D-02
      rms-error for atom 13 :v+ + v- =  3.3929D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.3942D-02
      ITERATION  18 average rms-error : v+ + v- =  1.4342D-02
10.11.2023 12:16:10:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:10:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.8478390078451761E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   3.6035146183536863E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.2653995514765872E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   2.2560595150513598E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   1.7016855091663027E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   9.4895479586070971E-008
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.0589355973945351E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.9767988537912462E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   7.4943081652403880E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.0035017587472430E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   9.3002801231811600E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   4.1427752863416214E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   4.7558129531053821E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   6.2639933898308925E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   3.5468576290409767E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   9.2132500252057525E-019
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.5966698103468184E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   2.6198654195688414E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   6.6044088233427557E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   2.1063474729796975E-017
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3790194107610574E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   5.5371215288619662E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   6.2551355243035661E-017
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5235659240651253E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   1.7209124235845888E-016
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2244098200990767E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   1.5797664578440997E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   7.9394533001368047E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.2034930117835026E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   5.6050530456309659E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6328316546833294E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.0995427048971112E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6328316546822842E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   6.8082722060174563E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.2034930117890256E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7269703571938159E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   2.3207448057357842E-017
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5401816890042147E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   7.6468754858006895E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   5.6539334439374537E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   4.3885624337460651E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   1.6788211776406327E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   2.7140565327083277E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.3670071864568690E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   3.4455870875911516E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1124459554788793E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5229031603523461E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3902730300178921E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   4.0227242507388520E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   5.1590024225001095E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   5.1766943310228321E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7623461114831135E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.0074805988402205E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0476630069687001E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7960495219952444E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.3647435836085427E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   5.6445350905736582E-018
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.4807957652053009E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   3.6013251462614959E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4454788800405050E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4941311986434503E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4409337614935264E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   4.2503181935322753E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   2.9082758023480610E-016
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5229031599331626E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1124459554780233E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   1.2307911922033310E-016
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3902730300178488E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7960495219944030E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.4821848595789358E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.0074805988397656E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7623461114823898E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   9.4364846099969043E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0476630069735616E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   8.5671334319548293E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   3.2941921378330362E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4409337614893622E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   3.0203756849403058E-017
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4454788809334533E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   4.6049730652338825E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4941311986434991E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   1.4571719350870342E-017
 cutting pot. ispin           1 iatom           5 ilm           2 rms   2.8475868767050459E-017
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.0222473992581816E-017
 cutting pot. ispin           1 iatom           5 ilm           6 rms   4.7509149876934303E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1124459554789243E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5229031603526919E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3902730300166399E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   2.0233055620124592E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   6.1789945520345622E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   1.3263679638656053E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7623461114834529E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.0074805988405620E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0476630069688139E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7960495219953528E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.1252545044405504E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   7.1691490358334109E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   5.9860860804684261E-018
 cutting pot. ispin           1 iatom           5 ilm          20 rms   2.6018574704563667E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4454788800405382E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4941311986431434E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4409337614935288E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   3.0202788410814964E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5235659240649957E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   1.4779288217115143E-016
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2244098201003030E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.1904867381694679E-017
 cutting pot. ispin           1 iatom           6 ilm           9 rms   6.7849141052488411E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.2034930117835905E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   7.9772683348292704E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6328316546832323E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   3.4541412625864392E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6328316546826664E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   5.2615169944749548E-018
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.2034930117888038E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7625586701460779E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   2.0506716737345589E-017
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5401816890041887E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   6.9058953189885247E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   5.8483381069822952E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   5.5155630557320964E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   7.6591398671605845E-018
 cutting pot. ispin           1 iatom           7 ilm           4 rms   4.6633677275668152E-016
 cutting pot. ispin           1 iatom           7 ilm           5 rms   1.8085371475070387E-016
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5229031599332125E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1124459554791872E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   3.3282574905004569E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3902730300186316E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7960495219949630E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   9.6554496446212765E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.0074805988401370E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7623461114818791E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   4.6756018312891892E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0476630069735101E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   4.7218914811617191E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.2506926863661230E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4409337614893649E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   2.2465519425247042E-017
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4454788809336139E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   4.1001952662622161E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4941311986436934E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   3.9289872086618467E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   8.4776396957166477E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   2.2588872422662827E-016
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5229031599328276E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1124459554778613E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1182109888342656E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3902730300177436E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7960495219945868E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   1.0067762188094301E-017
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.0074805988396236E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7623461114818428E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   6.4991383368142345E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0476630069728509E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   8.1526216077741529E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.9125099744557192E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4409337614893151E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   2.6957677232688495E-017
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4454788809336288E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   5.0363042946734101E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4941311986434587E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.6167886234253385E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   8.8709428827578159E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5235659240648602E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   2.8208533440036648E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2244098200993565E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.1620512567701742E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   1.0134647984796973E-016
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.2034930117830700E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   3.8958650654158202E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6328316546835440E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.0374284032892915E-016
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6328316546823189E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   7.4540387405571282E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.2034930117890537E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7428880546503802E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   3.5954142606504293E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5401816890041954E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   1.3172245947321754E-017
 cutting pot. ispin           1 iatom           9 ilm          22 rms   5.2030608208210023E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   3.7557402406049156E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.2775713998880970E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   7.2243333376286189E-017
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.6326322581269866E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   2.2499306561573702E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1124459554784435E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5229031603523873E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3902730300160544E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   9.3882760605111392E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   3.3861074973960728E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   1.0623999066598149E-016
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7623461114831363E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.0074805988406411E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0476630069685000E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7960495219953148E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   2.0943308192056037E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   2.5990162297161086E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.6744634731130593E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.0707034523013844E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4454788800404529E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4941311986429805E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4409337614935069E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   9.6170662868034079E-017
 cutting pot. ispin           1 iatom          11 ilm           5 rms   1.8931297288004246E-016
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5229031599332006E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1124459554795255E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   2.2661466286881885E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3902730300174281E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7960495219950134E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   2.7832991485046622E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.0074805988403397E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7623461114816097E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   1.2381011245304078E-016
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0476630069728715E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   7.7224730014940113E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   2.0515783729816114E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4409337614893587E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   2.1910996177147883E-017
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4454788809333814E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   9.5157074236944718E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4941311986433662E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   2.3228977240951076E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   5.2811368851315521E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   5.3193399736644955E-017
 cutting pot. ispin           1 iatom          12 ilm           6 rms   1.1007427379671801E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1124459554795694E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5229031603522149E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3902730300170551E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   7.6352354669002746E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   5.0624554709942000E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   7.7225374821078415E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7623461114827378E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.0074805988403262E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0476630069685006E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7960495219953202E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.6553947057844662E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   2.4466633949096668E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   1.0254836804821091E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   8.4062775257757057E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4454788800401967E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4941311986432245E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4409337614934768E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   5.3498528035481416E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5235659240650554E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   3.3964365219596405E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2244098200999549E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   5.6548560723568887E-017
 cutting pot. ispin           1 iatom          13 ilm           9 rms   7.0259247254848168E-017
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.2034930117835964E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   2.8787809072398007E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6328316546833418E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   6.3801585786245197E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6328316546826588E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.2224395046945632E-016
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.2034930117891432E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7770512123111172E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   3.5297328226588868E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5401816890042009E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   1.2889635853036727E-017
 cutting pot. ispin           1 iatom          13 ilm          22 rms   2.9707959787177088E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.8069465488536309E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   7.1701123165596434E-018
10.11.2023 12:16:10:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:10:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:10:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:10:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.72144798 p =  -428.81272357

       valence  contribution :  s =    -0.29156842 p =    -0.20816338
                                d =    -1.85448024
                                ns      0.00108883
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.88729476
                                   band energy per atom :   -2.3531232122

     coulomb  contribution :   0   1423.51242904  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00000020
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.51242924

     ex.-cor. contribution :   0   -130.09591257  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00171742
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09419515

     eff. pot. contribution     :  -2703.99731396
     total double counting contribution                 :  -1410.57907987

   Total contribution of atom  1 = -3309.46637463
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.68707142 p =  -428.74308320

       valence  contribution :  s =    -0.27753216 p =    -0.19102400
                                d =    -1.79526761
                                ns      0.00123291
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.69274548
                                   band energy per atom :   -2.2625908597

     coulomb  contribution :   0   1422.79949794  1     -0.00010351
                               2      0.00000398  3     -0.00000117
                               4      0.00000154
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79939879

     ex.-cor. contribution :   0   -130.05884887  1     -0.00007188
                               2     -0.00000549  3     -0.00000077
                               4      0.00181274
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05711428

     eff. pot. contribution     :  -2703.46506022
     total double counting contribution                 :  -1410.72277572

   Total contribution of atom  2 = -3309.41552120
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.68708003 p =  -428.74310095

       valence  contribution :  s =    -0.27752771 p =    -0.19102677
                                d =    -1.79527990
                                ns      0.00123281
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.69278255
                                   band energy per atom :   -2.2626015710

     coulomb  contribution :   0   1422.79929335  1     -0.00010349
                               2      0.00000398  3     -0.00000117
                               4      0.00000155
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79919422

     ex.-cor. contribution :   0   -130.05884101  1     -0.00007185
                               2     -0.00000549  3     -0.00000077
                               4      0.00181255
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05710657

     eff. pot. contribution     :  -2703.46481143
     total double counting contribution                 :  -1410.72272378

   Total contribution of atom  3 = -3309.41550633
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.68708003 p =  -428.74310095

       valence  contribution :  s =    -0.27752771 p =    -0.19102677
                                d =    -1.79527990
                                ns      0.00123281
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.69278255
                                   band energy per atom :   -2.2626015710

     coulomb  contribution :   0   1422.79929335  1     -0.00010349
                               2      0.00000398  3     -0.00000117
                               4      0.00000155
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79919422

     ex.-cor. contribution :   0   -130.05884101  1     -0.00007185
                               2     -0.00000549  3     -0.00000077
                               4      0.00181255
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05710657

     eff. pot. contribution     :  -2703.46481143
     total double counting contribution                 :  -1410.72272378

   Total contribution of atom  4 = -3309.41550633
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.68708003 p =  -428.74310095

       valence  contribution :  s =    -0.27752771 p =    -0.19102677
                                d =    -1.79527990
                                ns      0.00123281
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.69278255
                                   band energy per atom :   -2.2626015710

     coulomb  contribution :   0   1422.79929335  1     -0.00010349
                               2      0.00000398  3     -0.00000117
                               4      0.00000155
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79919422

     ex.-cor. contribution :   0   -130.05884101  1     -0.00007185
                               2     -0.00000549  3     -0.00000077
                               4      0.00181255
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05710657

     eff. pot. contribution     :  -2703.46481143
     total double counting contribution                 :  -1410.72272378

   Total contribution of atom  5 = -3309.41550633
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.68707142 p =  -428.74308320

       valence  contribution :  s =    -0.27753216 p =    -0.19102400
                                d =    -1.79526761
                                ns      0.00123291
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.69274548
                                   band energy per atom :   -2.2625908597

     coulomb  contribution :   0   1422.79949794  1     -0.00010351
                               2      0.00000398  3     -0.00000117
                               4      0.00000154
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79939879

     ex.-cor. contribution :   0   -130.05884887  1     -0.00007188
                               2     -0.00000549  3     -0.00000077
                               4      0.00181274
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05711428

     eff. pot. contribution     :  -2703.46506022
     total double counting contribution                 :  -1410.72277572

   Total contribution of atom  6 = -3309.41552120
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.68708003 p =  -428.74310095

       valence  contribution :  s =    -0.27752771 p =    -0.19102677
                                d =    -1.79527990
                                ns      0.00123281
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.69278255
                                   band energy per atom :   -2.2626015710

     coulomb  contribution :   0   1422.79929335  1     -0.00010349
                               2      0.00000398  3     -0.00000117
                               4      0.00000155
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79919422

     ex.-cor. contribution :   0   -130.05884101  1     -0.00007185
                               2     -0.00000549  3     -0.00000077
                               4      0.00181255
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05710657

     eff. pot. contribution     :  -2703.46481143
     total double counting contribution                 :  -1410.72272378

   Total contribution of atom  7 = -3309.41550633
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.68708003 p =  -428.74310095

       valence  contribution :  s =    -0.27752771 p =    -0.19102677
                                d =    -1.79527990
                                ns      0.00123281
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.69278255
                                   band energy per atom :   -2.2626015710

     coulomb  contribution :   0   1422.79929335  1     -0.00010349
                               2      0.00000398  3     -0.00000117
                               4      0.00000155
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79919422

     ex.-cor. contribution :   0   -130.05884101  1     -0.00007185
                               2     -0.00000549  3     -0.00000077
                               4      0.00181255
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05710657

     eff. pot. contribution     :  -2703.46481143
     total double counting contribution                 :  -1410.72272378

   Total contribution of atom  8 = -3309.41550633
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.68707142 p =  -428.74308320

       valence  contribution :  s =    -0.27753216 p =    -0.19102400
                                d =    -1.79526761
                                ns      0.00123291
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.69274548
                                   band energy per atom :   -2.2625908597

     coulomb  contribution :   0   1422.79949794  1     -0.00010351
                               2      0.00000398  3     -0.00000117
                               4      0.00000154
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79939879

     ex.-cor. contribution :   0   -130.05884887  1     -0.00007188
                               2     -0.00000549  3     -0.00000077
                               4      0.00181274
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05711428

     eff. pot. contribution     :  -2703.46506022
     total double counting contribution                 :  -1410.72277572

   Total contribution of atom  9 = -3309.41552120
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.68708003 p =  -428.74310095

       valence  contribution :  s =    -0.27752771 p =    -0.19102677
                                d =    -1.79527990
                                ns      0.00123281
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.69278255
                                   band energy per atom :   -2.2626015710

     coulomb  contribution :   0   1422.79929335  1     -0.00010349
                               2      0.00000398  3     -0.00000117
                               4      0.00000155
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79919422

     ex.-cor. contribution :   0   -130.05884101  1     -0.00007185
                               2     -0.00000549  3     -0.00000077
                               4      0.00181255
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05710657

     eff. pot. contribution     :  -2703.46481143
     total double counting contribution                 :  -1410.72272378

   Total contribution of atom 10 = -3309.41550633
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.68708003 p =  -428.74310095

       valence  contribution :  s =    -0.27752771 p =    -0.19102677
                                d =    -1.79527990
                                ns      0.00123281
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.69278255
                                   band energy per atom :   -2.2626015710

     coulomb  contribution :   0   1422.79929335  1     -0.00010349
                               2      0.00000398  3     -0.00000117
                               4      0.00000155
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79919422

     ex.-cor. contribution :   0   -130.05884101  1     -0.00007185
                               2     -0.00000549  3     -0.00000077
                               4      0.00181255
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05710657

     eff. pot. contribution     :  -2703.46481143
     total double counting contribution                 :  -1410.72272378

   Total contribution of atom 11 = -3309.41550633
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.68708003 p =  -428.74310095

       valence  contribution :  s =    -0.27752771 p =    -0.19102677
                                d =    -1.79527990
                                ns      0.00123281
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.69278255
                                   band energy per atom :   -2.2626015710

     coulomb  contribution :   0   1422.79929335  1     -0.00010349
                               2      0.00000398  3     -0.00000117
                               4      0.00000155
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79919422

     ex.-cor. contribution :   0   -130.05884101  1     -0.00007185
                               2     -0.00000549  3     -0.00000077
                               4      0.00181255
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05710657

     eff. pot. contribution     :  -2703.46481143
     total double counting contribution                 :  -1410.72272378

   Total contribution of atom 12 = -3309.41550633
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.68707142 p =  -428.74308320

       valence  contribution :  s =    -0.27753216 p =    -0.19102400
                                d =    -1.79526761
                                ns      0.00123291
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.69274548
                                   band energy per atom :   -2.2625908597

     coulomb  contribution :   0   1422.79949794  1     -0.00010351
                               2      0.00000398  3     -0.00000117
                               4      0.00000154
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79939879

     ex.-cor. contribution :   0   -130.05884887  1     -0.00007188
                               2     -0.00000549  3     -0.00000077
                               4      0.00181274
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05711428

     eff. pot. contribution     :  -2703.46506022
     total double counting contribution                 :  -1410.72277572

   Total contribution of atom 13 = -3309.41552120
                                   sum of band energies :  -29.5042992193
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45251007
                                eV  :  -585354.88436156
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:16:10:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           19
10.11.2023 12:16:10:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.1216868155793     
 Born           1   1.6878035817020985E-002
 Born           2   2.0442669328903010E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3240403197389643     
 Born           1   2.1487693737529841E-002
 Born           2   3.3891043106528585E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7776118310251068     
 Born           1   2.0767459707638040E-002
 Born           2   3.1784958119311096E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7774695688229367     
 Born           1   2.0767459707620801E-002
 Born           2   3.1784958102971878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5538234241574722     
 Born           1   2.0767459707632351E-002
 Born           2   3.1784958093462557E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7775842892394422     
 Born           1   2.1487693737529436E-002
 Born           2   3.3891043105602676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5550538648280519     
 Born           1   2.0767459707630581E-002
 Born           2   3.1784958109766559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5549116026259462     
 Born           1   2.0767459707625814E-002
 Born           2   3.1784958106469778E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5550538580616351     
 Born           1   2.1487693737528842E-002
 Born           2   3.3891043112927119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7776118310250575     
 Born           1   2.0767459707653729E-002
 Born           2   3.1784958106472489E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5538234241573479     
 Born           1   2.0767459707629023E-002
 Born           2   3.1784958111211367E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7774695688232778     
 Born           1   2.0767459707635785E-002
 Born           2   3.1784958118405346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7775842892393130     
 Born           1   2.1487693737520384E-002
 Born           2   3.3891043118793209E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.0363983450889     
 Born           1   1.6878035817020985E-002
 Born           2   2.0442669328903010E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7317978038277690     
 Born           1   2.1487693737529841E-002
 Born           2   3.3891043106528585E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7776118310251068     
 Born           1   2.0767459707638040E-002
 Born           2   3.1784958119311096E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7774695688229367     
 Born           1   2.0767459707620801E-002
 Born           2   3.1784958102971878E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5538234241574722     
 Born           1   2.0767459707632351E-002
 Born           2   3.1784958093462557E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7775842892394422     
 Born           1   2.1487693737529436E-002
 Born           2   3.3891043105602676E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5550538648280519     
 Born           1   2.0767459707630581E-002
 Born           2   3.1784958109766559E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5549116026259462     
 Born           1   2.0767459707625814E-002
 Born           2   3.1784958106469778E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5550538580616351     
 Born           1   2.1487693737528842E-002
 Born           2   3.3891043112927119E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7776118310250575     
 Born           1   2.0767459707653729E-002
 Born           2   3.1784958106472489E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5538234241573479     
 Born           1   2.0767459707629023E-002
 Born           2   3.1784958111211367E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7774695688232778     
 Born           1   2.0767459707635785E-002
 Born           2   3.1784958118405346E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7775842892393130     
 Born           1   2.1487693737520384E-002
 Born           2   3.3891043118793209E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.309150698717872     
 Born           1   1.6722730647074534E-002
 Born           2   2.0221284834071197E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2527261101856153     
 Born           1   2.1291684374567306E-002
 Born           2   3.3531238390069086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710063092519510     
 Born           1   2.0578309977415381E-002
 Born           2   3.1447462749991936E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7708642942077382     
 Born           1   2.0578309977404494E-002
 Born           2   3.1447462747294014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5406155269375246     
 Born           1   2.0578309977416175E-002
 Born           2   3.1447462737496987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7709788506468529     
 Born           1   2.1291684374557685E-002
 Born           2   3.3531238389242260E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5418431515763880     
 Born           1   2.0578309977397107E-002
 Born           2   3.1447462750118916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5417011365283972     
 Born           1   2.0578309977401423E-002
 Born           2   3.1447462742681113E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5418431448361352     
 Born           1   2.1291684374561949E-002
 Born           2   3.3531238406505280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7710063092519044     
 Born           1   2.0578309977420106E-002
 Born           2   3.1447462744537776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5406155269374064     
 Born           1   2.0578309977391771E-002
 Born           2   3.1447462754233470E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7708642942080837     
 Born           1   2.0578309977412158E-002
 Born           2   3.1447462752678081E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7709788506467246     
 Born           1   2.1291684374539929E-002
 Born           2   3.3531238384972347E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.9973943725399     
 Born           1   1.6722730647074534E-002
 Born           2   2.0221284834071197E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6568091941191456     
 Born           1   2.1291684374567306E-002
 Born           2   3.3531238390069086E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7710063092519510     
 Born           1   2.0578309977415381E-002
 Born           2   3.1447462749991936E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7708642942077382     
 Born           1   2.0578309977404494E-002
 Born           2   3.1447462747294014E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5406155269375246     
 Born           1   2.0578309977416175E-002
 Born           2   3.1447462737496987E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7709788506468529     
 Born           1   2.1291684374557685E-002
 Born           2   3.3531238389242260E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5418431515763880     
 Born           1   2.0578309977397107E-002
 Born           2   3.1447462750118916E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5417011365283972     
 Born           1   2.0578309977401423E-002
 Born           2   3.1447462742681113E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5418431448361352     
 Born           1   2.1291684374561949E-002
 Born           2   3.3531238406505280E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7710063092519044     
 Born           1   2.0578309977420106E-002
 Born           2   3.1447462744537776E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5406155269374064     
 Born           1   2.0578309977391771E-002
 Born           2   3.1447462754233470E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7708642942080837     
 Born           1   2.0578309977412158E-002
 Born           2   3.1447462752678081E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7709788506467246     
 Born           1   2.1291684374539929E-002
 Born           2   3.3531238384972347E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.965390728830982     
 Born           1   1.6399625942081619E-002
 Born           2   1.9772739772177452E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1054338006673516     
 Born           1   2.0882369824012488E-002
 Born           2   3.2793826717016374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7577898874377182     
 Born           1   2.0183470092249692E-002
 Born           2   3.0756508694386556E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7576483637653619     
 Born           1   2.0183470092240034E-002
 Born           2   3.0756508712673103E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5141889631959913     
 Born           1   2.0183470092260639E-002
 Born           2   3.0756508706806526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7577625909062466     
 Born           1   2.0882369824034682E-002
 Born           2   3.2793826714390449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5154109612999660     
 Born           1   2.0183470092252000E-002
 Born           2   3.0756508703411855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5152694376153013     
 Born           1   2.0183470092249231E-002
 Born           2   3.0756508707045931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5154109546132828     
 Born           1   2.0882369824023316E-002
 Born           2   3.2793826701267531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7577898874376703     
 Born           1   2.0183470092260989E-002
 Born           2   3.0756508698038291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5141889631958714     
 Born           1   2.0183470092262457E-002
 Born           2   3.0756508699375810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7576483637657065     
 Born           1   2.0183470092251403E-002
 Born           2   3.0756508691948599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7577625909061187     
 Born           1   2.0882369824037652E-002
 Born           2   3.2793826702314511E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.4032028239828     
 Born           1   1.6399625942081619E-002
 Born           2   1.9772739772177452E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5020516229272660     
 Born           1   2.0882369824012488E-002
 Born           2   3.2793826717016374E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7577898874377182     
 Born           1   2.0183470092249692E-002
 Born           2   3.0756508694386556E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7576483637653619     
 Born           1   2.0183470092240034E-002
 Born           2   3.0756508712673103E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5141889631959913     
 Born           1   2.0183470092260639E-002
 Born           2   3.0756508706806526E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7577625909062466     
 Born           1   2.0882369824034682E-002
 Born           2   3.2793826714390449E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5154109612999660     
 Born           1   2.0183470092252000E-002
 Born           2   3.0756508703411855E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5152694376153013     
 Born           1   2.0183470092249231E-002
 Born           2   3.0756508707045931E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5154109546132828     
 Born           1   2.0882369824023316E-002
 Born           2   3.2793826701267531E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7577898874376703     
 Born           1   2.0183470092260989E-002
 Born           2   3.0756508698038291E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5141889631958714     
 Born           1   2.0183470092262457E-002
 Born           2   3.0756508699375810E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7576483637657065     
 Born           1   2.0183470092251403E-002
 Born           2   3.0756508691948599E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7577625909061187     
 Born           1   2.0882369824037652E-002
 Born           2   3.2793826702314511E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.759107746622490     
 Born           1   1.6283921627820778E-002
 Born           2   1.9616407767581992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0551652676979479     
 Born           1   2.0735870455384341E-002
 Born           2   3.2537192645479108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7512165537282360     
 Born           1   2.0042106816914842E-002
 Born           2   3.0515968374167229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7510752187266205     
 Born           1   2.0042106816873503E-002
 Born           2   3.0515968401767954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5010453576881755     
 Born           1   2.0042106816899684E-002
 Born           2   3.0515968388989693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7511894044269098     
 Born           1   2.0735870455389677E-002
 Born           2   3.2537192640649123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5022646297319850     
 Born           1   2.0042106816898726E-002
 Born           2   3.0515968366168311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5021232947147256     
 Born           1   2.0042106816898757E-002
 Born           2   3.0515968390832833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5022646230795393     
 Born           1   2.0735870455393830E-002
 Born           2   3.2537192638421501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7512165537281885     
 Born           1   2.0042106816884106E-002
 Born           2   3.0515968405568458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5010453576880556     
 Born           1   2.0042106816910838E-002
 Born           2   3.0515968356468401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7510752187269638     
 Born           1   2.0042106816915293E-002
 Born           2   3.0515968371226934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7511894044267846     
 Born           1   2.0735870455401127E-002
 Born           2   3.2537192624693957E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.5763650951435     
 Born           1   1.6283921627820778E-002
 Born           2   1.9616407767581992E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4489742159093835     
 Born           1   2.0735870455384341E-002
 Born           2   3.2537192645479108E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7512165537282360     
 Born           1   2.0042106816914842E-002
 Born           2   3.0515968374167229E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7510752187266205     
 Born           1   2.0042106816873503E-002
 Born           2   3.0515968401767954E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5010453576881755     
 Born           1   2.0042106816899684E-002
 Born           2   3.0515968388989693E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7511894044269098     
 Born           1   2.0735870455389677E-002
 Born           2   3.2537192640649123E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5022646297319850     
 Born           1   2.0042106816898726E-002
 Born           2   3.0515968366168311E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5021232947147256     
 Born           1   2.0042106816898757E-002
 Born           2   3.0515968390832833E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5022646230795393     
 Born           1   2.0735870455393830E-002
 Born           2   3.2537192638421501E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7512165537281885     
 Born           1   2.0042106816884106E-002
 Born           2   3.0515968405568458E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5010453576880556     
 Born           1   2.0042106816910838E-002
 Born           2   3.0515968356468401E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7510752187269638     
 Born           1   2.0042106816915293E-002
 Born           2   3.0515968371226934E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7511894044267846     
 Born           1   2.0735870455401127E-002
 Born           2   3.2537192624693957E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7512165537280491     
 Born           1   1.6304222382333554E-002
 Born           2   1.9659727501605926E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0692505314007148     
 Born           1   2.0762922034360559E-002
 Born           2   3.2613927212956169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7430337313030764     
 Born           1   2.0067943383739191E-002
 Born           2   3.0587265491486689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7428924698954509     
 Born           1   2.0067943383734018E-002
 Born           2   3.0587265476092251E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4846833568190778     
 Born           1   2.0067943383727624E-002
 Born           2   3.0587265483456803E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7430069624101741     
 Born           1   2.0762922034366482E-002
 Born           2   3.2613927219222844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858994388222984     
 Born           1   2.0067943383719335E-002
 Born           2   3.0587265483481252E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4857581773990747     
 Born           1   2.0067943383729362E-002
 Born           2   3.0587265470286003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4858994322319301     
 Born           1   2.0762922034356181E-002
 Born           2   3.2613927233326294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7430337313030284     
 Born           1   2.0067943383726760E-002
 Born           2   3.0587265477231483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4846833568189499     
 Born           1   2.0067943383718846E-002
 Born           2   3.0587265497054914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7428924698957879     
 Born           1   2.0067943383743524E-002
 Born           2   3.0587265488405874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7430069624100479     
 Born           1   2.0762922034359008E-002
 Born           2   3.2613927204791604E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.8039565465467     
 Born           1   1.6304222382333554E-002
 Born           2   1.9659727501605926E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4624638178507352     
 Born           1   2.0762922034360559E-002
 Born           2   3.2613927212956169E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7430337313030764     
 Born           1   2.0067943383739191E-002
 Born           2   3.0587265491486689E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7428924698954509     
 Born           1   2.0067943383734018E-002
 Born           2   3.0587265476092251E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4846833568190778     
 Born           1   2.0067943383727624E-002
 Born           2   3.0587265483456803E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7430069624101741     
 Born           1   2.0762922034366482E-002
 Born           2   3.2613927219222844E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4858994388222984     
 Born           1   2.0067943383719335E-002
 Born           2   3.0587265483481252E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4857581773990747     
 Born           1   2.0067943383729362E-002
 Born           2   3.0587265470286003E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4858994322319301     
 Born           1   2.0762922034356181E-002
 Born           2   3.2613927233326294E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7430337313030284     
 Born           1   2.0067943383726760E-002
 Born           2   3.0587265477231483E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4846833568189499     
 Born           1   2.0067943383718846E-002
 Born           2   3.0587265497054914E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7428924698957879     
 Born           1   2.0067943383743524E-002
 Born           2   3.0587265488405874E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7430069624100479     
 Born           1   2.0762922034359008E-002
 Born           2   3.2613927204791604E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.8845428690854189     
 Born           1   1.6341700966580063E-002
 Born           2   1.9738974609382601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0950014079294457     
 Born           1   2.0812808221955272E-002
 Born           2   3.2754179359449918E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7284857715839310     
 Born           1   2.0115600493335686E-002
 Born           2   3.0717592182014116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7283446430569485     
 Born           1   2.0115600493328594E-002
 Born           2   3.0717592179826359E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4555939190703366     
 Born           1   2.0115600493321509E-002
 Born           2   3.0717592192527747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7284596774853727     
 Born           1   2.0812808221955137E-002
 Born           2   3.2754179360855404E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4568043269494577     
 Born           1   2.0115600493318078E-002
 Born           2   3.0717592181979828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4566631984069636     
 Born           1   2.0115600493327661E-002
 Born           2   3.0717592189768357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4568043204691739     
 Born           1   2.0812808221945464E-002
 Born           2   3.2754179369302721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7284857715838839     
 Born           1   2.0115600493342909E-002
 Born           2   3.0717592199997398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4555939190702123     
 Born           1   2.0115600493323067E-002
 Born           2   3.0717592176659309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7283446430572802     
 Born           1   2.0115600493341126E-002
 Born           2   3.0717592182944646E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7284596774852496     
 Born           1   2.0812808221949173E-002
 Born           2   3.2754179353840968E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.8901116711206     
 Born           1   1.6341700966580063E-002
 Born           2   1.9738974609382601E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4871448674456138     
 Born           1   2.0812808221955272E-002
 Born           2   3.2754179359449918E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7284857715839310     
 Born           1   2.0115600493335686E-002
 Born           2   3.0717592182014116E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7283446430569485     
 Born           1   2.0115600493328594E-002
 Born           2   3.0717592179826359E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4555939190703366     
 Born           1   2.0115600493321509E-002
 Born           2   3.0717592192527747E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7284596774853727     
 Born           1   2.0812808221955137E-002
 Born           2   3.2754179360855404E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4568043269494577     
 Born           1   2.0115600493318078E-002
 Born           2   3.0717592181979828E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4566631984069636     
 Born           1   2.0115600493327661E-002
 Born           2   3.0717592189768357E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4568043204691739     
 Born           1   2.0812808221945464E-002
 Born           2   3.2754179369302721E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7284857715838839     
 Born           1   2.0115600493342909E-002
 Born           2   3.0717592199997398E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4555939190702123     
 Born           1   2.0115600493323067E-002
 Born           2   3.0717592176659309E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7283446430572802     
 Born           1   2.0115600493341126E-002
 Born           2   3.0717592182944646E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7284596774852496     
 Born           1   2.0812808221949173E-002
 Born           2   3.2754179353840968E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7091231265922078     
 Born           1   1.6398014342050495E-002
 Born           2   1.9856436020026045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1331347413100374     
 Born           1   2.0887639078686012E-002
 Born           2   3.2961789468727003E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7078610758903907     
 Born           1   2.0187113157120018E-002
 Born           2   3.0910539136297083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7077201401894899     
 Born           1   2.0187113157107112E-002
 Born           2   3.0910539144190285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4143537237271113     
 Born           1   2.0187113157119720E-002
 Born           2   3.0910539139854858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7078359351472527     
 Born           1   2.0887639078685006E-002
 Born           2   3.2961789467020231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4155560815892319     
 Born           1   2.0187113157116302E-002
 Born           2   3.0910539125746325E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4154151458729336     
 Born           1   2.0187113157112066E-002
 Born           2   3.0910539133151311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4155560752643650     
 Born           1   2.0887639078691542E-002
 Born           2   3.2961789453758968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7078610758903441     
 Born           1   2.0187113157100256E-002
 Born           2   3.0910539172871925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4143537237269923     
 Born           1   2.0187113157112149E-002
 Born           2   3.0910539125900987E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7077201401898190     
 Born           1   2.0187113157120726E-002
 Born           2   3.0910539134423310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7078359351471288     
 Born           1   2.0887639078663423E-002
 Born           2   3.2961789465234639E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.9582307115134     
 Born           1   1.6398014342050495E-002
 Born           2   1.9856436020026045E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5237358169889648     
 Born           1   2.0887639078686012E-002
 Born           2   3.2961789468727003E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7078610758903907     
 Born           1   2.0187113157120018E-002
 Born           2   3.0910539136297083E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7077201401894899     
 Born           1   2.0187113157107112E-002
 Born           2   3.0910539144190285E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4143537237271113     
 Born           1   2.0187113157119720E-002
 Born           2   3.0910539139854858E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7078359351472527     
 Born           1   2.0887639078685006E-002
 Born           2   3.2961789467020231E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4155560815892319     
 Born           1   2.0187113157116302E-002
 Born           2   3.0910539125746325E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4154151458729336     
 Born           1   2.0187113157112066E-002
 Born           2   3.0910539133151311E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4155560752643650     
 Born           1   2.0887639078691542E-002
 Born           2   3.2961789453758968E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7078610758903441     
 Born           1   2.0187113157100256E-002
 Born           2   3.0910539172871925E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4143537237269923     
 Born           1   2.0187113157112149E-002
 Born           2   3.0910539125900987E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7077201401898190     
 Born           1   2.0187113157120726E-002
 Born           2   3.0910539134423310E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7078359351471288     
 Born           1   2.0887639078663423E-002
 Born           2   3.2961789465234639E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.4274699695790947     
 Born           1   1.6475579382249445E-002
 Born           2   2.0015440517650868E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1846947126830010     
 Born           1   2.0990473379836377E-002
 Born           2   3.3242350037080319E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6815677319208264     
 Born           1   2.0285431126481186E-002
 Born           2   3.1171334561608842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6814270495138723     
 Born           1   2.0285431126461567E-002
 Born           2   3.1171334576270928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3617787710141895     
 Born           1   2.0285431126453271E-002
 Born           2   3.1171334593029719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6815438010172707     
 Born           1   2.0990473379835454E-002
 Born           2   3.3242350045825115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3629708565875651     
 Born           1   2.0285431126445479E-002
 Born           2   3.1171334584223090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3628301741653654     
 Born           1   2.0285431126442925E-002
 Born           2   3.1171334586355743E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3629708504597593     
 Born           1   2.0990473379827977E-002
 Born           2   3.3242350047135685E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6815677319207794     
 Born           1   2.0285431126462701E-002
 Born           2   3.1171334585020439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3617787710140741     
 Born           1   2.0285431126446790E-002
 Born           2   3.1171334581591846E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6814270495141965     
 Born           1   2.0285431126480239E-002
 Born           2   3.1171334559494315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6815438010171482     
 Born           1   2.0990473379817253E-002
 Born           2   3.3242350048746050E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.1832568692291     
 Born           1   1.6475579382249445E-002
 Born           2   2.0015440517650868E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5732805066151387     
 Born           1   2.0990473379836377E-002
 Born           2   3.3242350037080319E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6815677319208264     
 Born           1   2.0285431126481186E-002
 Born           2   3.1171334561608842E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6814270495138723     
 Born           1   2.0285431126461567E-002
 Born           2   3.1171334576270928E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3617787710141895     
 Born           1   2.0285431126453271E-002
 Born           2   3.1171334593029719E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6815438010172707     
 Born           1   2.0990473379835454E-002
 Born           2   3.3242350045825115E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3629708565875651     
 Born           1   2.0285431126445479E-002
 Born           2   3.1171334584223090E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3628301741653654     
 Born           1   2.0285431126442925E-002
 Born           2   3.1171334586355743E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3629708504597593     
 Born           1   2.0990473379827977E-002
 Born           2   3.3242350047135685E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6815677319207794     
 Born           1   2.0285431126462701E-002
 Born           2   3.1171334585020439E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3617787710140741     
 Born           1   2.0285431126446790E-002
 Born           2   3.1171334581591846E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6814270495141965     
 Born           1   2.0285431126480239E-002
 Born           2   3.1171334559494315E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6815438010171482     
 Born           1   2.0990473379817253E-002
 Born           2   3.3242350048746050E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.917703912864260     
 Born           1   1.6577548768523024E-002
 Born           2   2.0220423218541161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2510701304778156     
 Born           1   2.1125352456224874E-002
 Born           2   3.3603320178816541E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6501167098373362     
 Born           1   2.0414451046059282E-002
 Born           2   3.1506950402615927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6499763412702970     
 Born           1   2.0414451046059188E-002
 Born           2   3.1506950414259059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2988907810338546     
 Born           1   2.0414451046066040E-002
 Born           2   3.1506950414555859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6500942180476725     
 Born           1   2.1125352456229925E-002
 Born           2   3.3603320177223340E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3000705651414588     
 Born           1   2.0414451046052415E-002
 Born           2   3.1506950414246435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2999301965593562     
 Born           1   2.0414451046055902E-002
 Born           2   3.1506950418610294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3000705592477972     
 Born           1   2.1125352456225484E-002
 Born           2   3.3603320169322644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6501167098372878     
 Born           1   2.0414451046046549E-002
 Born           2   3.1506950426658795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2988907810337400     
 Born           1   2.0414451046063035E-002
 Born           2   3.1506950409631705E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6499763412706172     
 Born           1   2.0414451046066037E-002
 Born           2   3.1506950402046796E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6500942180475562     
 Born           1   2.1125352456242124E-002
 Born           2   3.3603320148902590E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.7857511306222     
 Born           1   1.6577548768523024E-002
 Born           2   2.0220423218541161E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6371615403886732     
 Born           1   2.1125352456224874E-002
 Born           2   3.3603320178816541E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6501167098373362     
 Born           1   2.0414451046059282E-002
 Born           2   3.1506950402615927E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6499763412702970     
 Born           1   2.0414451046059188E-002
 Born           2   3.1506950414259059E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2988907810338546     
 Born           1   2.0414451046066040E-002
 Born           2   3.1506950414555859E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6500942180476725     
 Born           1   2.1125352456229925E-002
 Born           2   3.3603320177223340E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3000705651414588     
 Born           1   2.0414451046052415E-002
 Born           2   3.1506950414246435E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2999301965593562     
 Born           1   2.0414451046055902E-002
 Born           2   3.1506950418610294E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3000705592477972     
 Born           1   2.1125352456225484E-002
 Born           2   3.3603320169322644E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6501167098372878     
 Born           1   2.0414451046046549E-002
 Born           2   3.1506950426658795E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2988907810337400     
 Born           1   2.0414451046063035E-002
 Born           2   3.1506950409631705E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6499763412706172     
 Born           1   2.0414451046066037E-002
 Born           2   3.1506950402046796E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6500942180475562     
 Born           1   2.1125352456242124E-002
 Born           2   3.3603320148902590E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.126679419174172     
 Born           1   1.6707880622801256E-002
 Born           2   2.0476989202588919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3340018347109197     
 Born           1   2.1297330020407890E-002
 Born           2   3.4054139213185924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6141024195596234     
 Born           1   2.0579044673758311E-002
 Born           2   3.1926207814389848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6139624247330024     
 Born           1   2.0579044673741199E-002
 Born           2   3.1926207818950497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2268783162806001     
 Born           1   2.0579044673736807E-002
 Born           2   3.1926207826145723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6140815650253368     
 Born           1   2.1297330020412748E-002
 Born           2   3.4054139203402443E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2280439953172193     
 Born           1   2.0579044673751542E-002
 Born           2   3.1926207806939034E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2279040004757320     
 Born           1   2.0579044673723478E-002
 Born           2   3.1926207825342085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2280439896895698     
 Born           1   2.1297330020405836E-002
 Born           2   3.4054139220242766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6141024195595755     
 Born           1   2.0579044673766679E-002
 Born           2   3.1926207795928229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2268783162804890     
 Born           1   2.0579044673761548E-002
 Born           2   3.1926207809216564E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6139624247333102     
 Born           1   2.0579044673756781E-002
 Born           2   3.1926207814551028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6140815650252200     
 Born           1   2.1297330020419555E-002
 Born           2   3.4054139215665400E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.0253978302228     
 Born           1   1.6707880622801256E-002
 Born           2   2.0476989202588919E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7171019603573683     
 Born           1   2.1297330020407890E-002
 Born           2   3.4054139213185924E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6141024195596234     
 Born           1   2.0579044673758311E-002
 Born           2   3.1926207814389848E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6139624247330024     
 Born           1   2.0579044673741199E-002
 Born           2   3.1926207818950497E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2268783162806001     
 Born           1   2.0579044673736807E-002
 Born           2   3.1926207826145723E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6140815650253368     
 Born           1   2.1297330020412748E-002
 Born           2   3.4054139203402443E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2280439953172193     
 Born           1   2.0579044673751542E-002
 Born           2   3.1926207806939034E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2279040004757320     
 Born           1   2.0579044673723478E-002
 Born           2   3.1926207825342085E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2280439896895698     
 Born           1   2.1297330020405836E-002
 Born           2   3.4054139220242766E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6141024195595755     
 Born           1   2.0579044673766679E-002
 Born           2   3.1926207795928229E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2268783162804890     
 Born           1   2.0579044673761548E-002
 Born           2   3.1926207809216564E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6139624247333102     
 Born           1   2.0579044673756781E-002
 Born           2   3.1926207814551028E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6140815650252200     
 Born           1   2.1297330020419555E-002
 Born           2   3.4054139215665400E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.028611441414327     
 Born           1   1.6871341482333727E-002
 Born           2   2.0791980513534448E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4355696811548508     
 Born           1   2.1512498167505837E-002
 Born           2   3.4606349532122972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5741774317248134     
 Born           1   2.0785083276059390E-002
 Born           2   3.2439890326626814E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5740378690752515     
 Born           1   2.0785083276054203E-002
 Born           2   3.2439890308971849E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1470462342414534     
 Born           1   2.0785083276058328E-002
 Born           2   3.2439890310892086E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5741583788568105     
 Born           1   2.1512498167501452E-002
 Born           2   3.4606349541729783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1481962532002976     
 Born           1   2.0785083276034840E-002
 Born           2   3.2439890312078766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1480566905360812     
 Born           1   2.0785083276052229E-002
 Born           2   3.2439890315466518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1481962478648846     
 Born           1   2.1512498167495078E-002
 Born           2   3.4606349545442565E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5741774317247690     
 Born           1   2.0785083276077695E-002
 Born           2   3.2439890310949725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1470462342413370     
 Born           1   2.0785083276038153E-002
 Born           2   3.2439890318381227E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5740378690755503     
 Born           1   2.0785083276054994E-002
 Born           2   3.2439890326475250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5741583788566937     
 Born           1   2.1512498167502943E-002
 Born           2   3.4606349541947355E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.1932437996954     
 Born           1   1.6871341482333727E-002
 Born           2   2.0791980513534448E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.8151436528418419     
 Born           1   2.1512498167505837E-002
 Born           2   3.4606349532122972E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5741774317248134     
 Born           1   2.0785083276059390E-002
 Born           2   3.2439890326626814E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5740378690752515     
 Born           1   2.0785083276054203E-002
 Born           2   3.2439890308971849E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1470462342414534     
 Born           1   2.0785083276058328E-002
 Born           2   3.2439890310892086E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5741583788568105     
 Born           1   2.1512498167501452E-002
 Born           2   3.4606349541729783E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1481962532002976     
 Born           1   2.0785083276034840E-002
 Born           2   3.2439890312078766E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1480566905360812     
 Born           1   2.0785083276052229E-002
 Born           2   3.2439890315466518E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1481962478648846     
 Born           1   2.1512498167495078E-002
 Born           2   3.4606349545442565E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5741774317247690     
 Born           1   2.0785083276077695E-002
 Born           2   3.2439890310949725E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1470462342413370     
 Born           1   2.0785083276038153E-002
 Born           2   3.2439890318381227E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5740378690755503     
 Born           1   2.0785083276054994E-002
 Born           2   3.2439890326475250E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5741583788566937     
 Born           1   2.1512498167502943E-002
 Born           2   3.4606349541947355E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.621479726744269     
 Born           1   1.7073509767518744E-002
 Born           2   2.1173544358994725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5581317464629310     
 Born           1   2.1777996791034163E-002
 Born           2   3.5273705124083342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5310190996396931     
 Born           1   2.1039445880977902E-002
 Born           2   3.3060843842416575E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5308800256086217     
 Born           1   2.1039445880977833E-002
 Born           2   3.3060843854101462E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0607489459735371     
 Born           1   2.1039445881002698E-002
 Born           2   3.3060843862640550E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5310019778857020     
 Born           1   2.1777996791039301E-002
 Born           2   3.5273705121486122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0618820084516578     
 Born           1   2.1039445880990160E-002
 Born           2   3.3060843827938315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0617429344061708     
 Born           1   2.1039445880976108E-002
 Born           2   3.3060843865348955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0618820034289245     
 Born           1   2.1777996791044543E-002
 Born           2   3.5273705123581241E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5310190996396500     
 Born           1   2.1039445880991808E-002
 Born           2   3.3060843838035016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0607489459734225     
 Born           1   2.1039445880997203E-002
 Born           2   3.3060843821934986E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5308800256089081     
 Born           1   2.1039445880977430E-002
 Born           2   3.3060843841934634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5310019778855835     
 Born           1   2.1777996791044380E-002
 Born           2   3.5273705129108646E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.6024896150252     
 Born           1   1.7073509767518744E-002
 Born           2   2.1173544358994725E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9335737833405355     
 Born           1   2.1777996791034163E-002
 Born           2   3.5273705124083342E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5310190996396931     
 Born           1   2.1039445880977902E-002
 Born           2   3.3060843842416575E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5308800256086217     
 Born           1   2.1039445880977833E-002
 Born           2   3.3060843854101462E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0607489459735371     
 Born           1   2.1039445881002698E-002
 Born           2   3.3060843862640550E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5310019778857020     
 Born           1   2.1777996791039301E-002
 Born           2   3.5273705121486122E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0618820084516578     
 Born           1   2.1039445880990160E-002
 Born           2   3.3060843827938315E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0617429344061708     
 Born           1   2.1039445880976108E-002
 Born           2   3.3060843865348955E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0618820034289245     
 Born           1   2.1777996791044543E-002
 Born           2   3.5273705123581241E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5310190996396500     
 Born           1   2.1039445880991808E-002
 Born           2   3.3060843838035016E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0607489459734225     
 Born           1   2.1039445880997203E-002
 Born           2   3.3060843821934986E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5308800256089081     
 Born           1   2.1039445880977430E-002
 Born           2   3.3060843841934634E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5310019778855835     
 Born           1   2.1777996791044380E-002
 Born           2   3.5273705129108646E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.930572507974446     
 Born           1   1.7320744502184394E-002
 Born           2   2.1631173367422831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7041634542105948     
 Born           1   2.2101981699842493E-002
 Born           2   3.6072222985511040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5333048349146643     
 Born           1   2.1349987549386888E-002
 Born           2   3.3804022715837658E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4851457454066059     
 Born           1   2.1349987549361162E-002
 Born           2   3.3804022720136316E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0716699223353974     
 Born           1   2.1349987549372028E-002
 Born           2   3.3804022731212309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5383651088176080     
 Born           1   2.2101981699845719E-002
 Born           2   3.6072222987690178E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9704149299150462     
 Born           1   2.1349987549378915E-002
 Born           2   3.3804022727737718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0716699223316581     
 Born           1   2.1349987549354979E-002
 Born           2   3.3804022723194532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9704149252196528     
 Born           1   2.2101981699841958E-002
 Born           2   3.6072222976886829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5333048349147833     
 Born           1   2.1349987549400665E-002
 Born           2   3.3804022713426311E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0716699223353023     
 Born           1   2.1349987549383515E-002
 Born           2   3.3804022724331162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4851457454068822     
 Born           1   2.1349987549390947E-002
 Born           2   3.3804022717114916E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5383651088172949     
 Born           1   2.2101981699834652E-002
 Born           2   3.6072222999058438E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5774080791186     
 Born           1   1.7320744502184394E-002
 Born           2   2.1631173367422831E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0747450544293642     
 Born           1   2.2101981699842493E-002
 Born           2   3.6072222985511040E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5333048349146643     
 Born           1   2.1349987549386888E-002
 Born           2   3.3804022715837658E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4851457454066059     
 Born           1   2.1349987549361162E-002
 Born           2   3.3804022720136316E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0716699223353974     
 Born           1   2.1349987549372028E-002
 Born           2   3.3804022731212309E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5383651088176080     
 Born           1   2.2101981699845719E-002
 Born           2   3.6072222987690178E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9704149299150462     
 Born           1   2.1349987549378915E-002
 Born           2   3.3804022727737718E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0716699223316581     
 Born           1   2.1349987549354979E-002
 Born           2   3.3804022723194532E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9704149252196528     
 Born           1   2.2101981699841958E-002
 Born           2   3.6072222976886829E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5333048349147833     
 Born           1   2.1349987549400665E-002
 Born           2   3.3804022713426311E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0716699223353023     
 Born           1   2.1349987549383515E-002
 Born           2   3.3804022724331162E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4851457454068822     
 Born           1   2.1349987549390947E-002
 Born           2   3.3804022717114916E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5383651088172949     
 Born           1   2.2101981699834652E-002
 Born           2   3.6072222999058438E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.015099231772776     
 Born           1   1.7620082806508147E-002
 Born           2   2.2175510678661807E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8759012041393381     
 Born           1   2.2493507095024543E-002
 Born           2   3.7020095195222732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5481797160246695     
 Born           1   2.1725424913211243E-002
 Born           2   3.4686405343503465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4374080032712127     
 Born           1   2.1725424913173839E-002
 Born           2   3.4686405337938723E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1015190109023054     
 Born           1   2.1725424913172614E-002
 Born           2   3.4686405342057309E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5533393192158993     
 Born           1   2.2493507095020199E-002
 Born           2   3.7020095194961310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8749409326730637     
 Born           1   2.1725424913176351E-002
 Born           2   3.4686405351869495E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1015190108985262     
 Born           1   2.1725424913160662E-002
 Born           2   3.4686405347172948E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8749409283142748     
 Born           1   2.2493507095013215E-002
 Born           2   3.7020095198814938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5481797160247912     
 Born           1   2.1725424913184650E-002
 Born           2   3.4686405353091770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1015190109022113     
 Born           1   2.1725424913178325E-002
 Born           2   3.4686405353166350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4374080032714751     
 Born           1   2.1725424913210868E-002
 Born           2   3.4686405351909054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5533393192155773     
 Born           1   2.2493507095025417E-002
 Born           2   3.7020095186126743E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.43948702861098     
 Born           1   1.7620082806508147E-002
 Born           2   2.2175510678661807E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2406919699916727     
 Born           1   2.2493507095024543E-002
 Born           2   3.7020095195222732E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5481797160246695     
 Born           1   2.1725424913211243E-002
 Born           2   3.4686405343503465E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4374080032712127     
 Born           1   2.1725424913173839E-002
 Born           2   3.4686405337938723E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1015190109023054     
 Born           1   2.1725424913172614E-002
 Born           2   3.4686405342057309E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5533393192158993     
 Born           1   2.2493507095020199E-002
 Born           2   3.7020095194961310E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8749409326730637     
 Born           1   2.1725424913176351E-002
 Born           2   3.4686405351869495E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1015190108985262     
 Born           1   2.1725424913160662E-002
 Born           2   3.4686405347172948E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8749409283142748     
 Born           1   2.2493507095013215E-002
 Born           2   3.7020095198814938E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5481797160247912     
 Born           1   2.1725424913184650E-002
 Born           2   3.4686405353091770E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1015190109022113     
 Born           1   2.1725424913178325E-002
 Born           2   3.4686405353166350E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4374080032714751     
 Born           1   2.1725424913210868E-002
 Born           2   3.4686405351909054E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5533393192155773     
 Born           1   2.2493507095025417E-002
 Born           2   3.7020095186126743E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.975804516352412     
 Born           1   1.7979003193178179E-002
 Born           2   2.2818240478521120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0746268697069059     
 Born           1   2.2962245851796143E-002
 Born           2   3.8137318931596753E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5680005814917135     
 Born           1   2.2175065198919531E-002
 Born           2   3.5726645185612845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3880656398166145     
 Born           1   2.2175065198938838E-002
 Born           2   3.5726645191881051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1412788907755846     
 Born           1   2.2175065198936073E-002
 Born           2   3.5726645188367497E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5732783373117627     
 Born           1   2.2962245851797725E-002
 Born           2   3.8137318928830838E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7762576593960873     
 Born           1   2.2175065198939265E-002
 Born           2   3.5726645174703968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1412788907717495     
 Born           1   2.2175065198936306E-002
 Born           2   3.5726645186705097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7762576553782568     
 Born           1   2.2962245851798280E-002
 Born           2   3.8137318925937116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5680005814918370     
 Born           1   2.2175065198944518E-002
 Born           2   3.5726645194391779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1412788907754887     
 Born           1   2.2175065198929970E-002
 Born           2   3.5726645183592874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3880656398168658     
 Born           1   2.2175065198920575E-002
 Born           2   3.5726645184630273E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5732783373114412     
 Born           1   2.2962245851799890E-002
 Born           2   3.8137318927080699E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.48917067183152     
 Born           1   1.7979003193178179E-002
 Born           2   2.2818240478521120E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4323773677598153     
 Born           1   2.2962245851796143E-002
 Born           2   3.8137318931596753E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5680005814917135     
 Born           1   2.2175065198919531E-002
 Born           2   3.5726645185612845E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3880656398166145     
 Born           1   2.2175065198938838E-002
 Born           2   3.5726645191881051E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1412788907755846     
 Born           1   2.2175065198936073E-002
 Born           2   3.5726645188367497E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5732783373117627     
 Born           1   2.2962245851797725E-002
 Born           2   3.8137318928830838E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7762576593960873     
 Born           1   2.2175065198939265E-002
 Born           2   3.5726645174703968E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1412788907717495     
 Born           1   2.2175065198936306E-002
 Born           2   3.5726645186705097E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7762576553782568     
 Born           1   2.2962245851798280E-002
 Born           2   3.8137318925937116E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5680005814918370     
 Born           1   2.2175065198944518E-002
 Born           2   3.5726645194391779E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1412788907754887     
 Born           1   2.2175065198929970E-002
 Born           2   3.5726645183592874E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3880656398168658     
 Born           1   2.2175065198920575E-002
 Born           2   3.5726645184630273E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5732783373114412     
 Born           1   2.2962245851799890E-002
 Born           2   3.8137318927080699E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.958163223264858     
 Born           1   1.8404949956168017E-002
 Born           2   2.3571462970184540E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2993437367042224     
 Born           1   2.3517920281287723E-002
 Born           2   3.9444799289724478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5934906301556322     
 Born           1   2.2708256072876128E-002
 Born           2   3.6944229511076794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3372171762369742     
 Born           1   2.2708256072857685E-002
 Born           2   3.6944229501095297E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1923982422803601     
 Born           1   2.2708256072858868E-002
 Born           2   3.6944229508311984E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5989076447922885     
 Born           1   2.3517920281288469E-002
 Born           2   3.9444799286294313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6745621042823720     
 Born           1   2.2708256072853282E-002
 Born           2   3.6944229525839155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1923982422764583     
 Born           1   2.2708256072845625E-002
 Born           2   3.6944229496485079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6745621006057023     
 Born           1   2.3517920281296463E-002
 Born           2   3.9444799291111092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5934906301557548     
 Born           1   2.2708256072857376E-002
 Born           2   3.6944229517061624E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1923982422802650     
 Born           1   2.2708256072862476E-002
 Born           2   3.6944229514187207E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3372171762372140     
 Born           1   2.2708256072879879E-002
 Born           2   3.6944229508651136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5989076447919639     
 Born           1   2.3517920281275553E-002
 Born           2   3.9444799277230288E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.98066373533879     
 Born           1   1.8404949956168017E-002
 Born           2   2.3571462970184540E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6483208114178698     
 Born           1   2.3517920281287723E-002
 Born           2   3.9444799289724478E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5934906301556322     
 Born           1   2.2708256072876128E-002
 Born           2   3.6944229511076794E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3372171762369742     
 Born           1   2.2708256072857685E-002
 Born           2   3.6944229501095297E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1923982422803601     
 Born           1   2.2708256072858868E-002
 Born           2   3.6944229508311984E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5989076447922885     
 Born           1   2.3517920281288469E-002
 Born           2   3.9444799286294313E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6745621042823720     
 Born           1   2.2708256072853282E-002
 Born           2   3.6944229525839155E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1923982422764583     
 Born           1   2.2708256072845625E-002
 Born           2   3.6944229496485079E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6745621006057023     
 Born           1   2.3517920281296463E-002
 Born           2   3.9444799291111092E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5934906301557548     
 Born           1   2.2708256072857376E-002
 Born           2   3.6944229517061624E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1923982422802650     
 Born           1   2.2708256072862476E-002
 Born           2   3.6944229514187207E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3372171762372140     
 Born           1   2.2708256072879879E-002
 Born           2   3.6944229508651136E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5989076447919639     
 Born           1   2.3517920281275553E-002
 Born           2   3.9444799277230288E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.138167614824855     
 Born           1   1.8904452689680312E-002
 Born           2   2.4446540835420400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5445583342330158     
 Born           1   2.4169241362578423E-002
 Born           2   4.0962529585581943E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6252017750464596     
 Born           1   2.3333361783906204E-002
 Born           2   3.8357775525664248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2844995671390755     
 Born           1   2.3333361783895439E-002
 Born           2   3.8357775530865498E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2559829328760692     
 Born           1   2.3333361783929012E-002
 Born           2   3.8357775525149747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6307811963453456     
 Born           1   2.4169241362564802E-002
 Born           2   4.0962529594318349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5691281098077061     
 Born           1   2.3333361783911263E-002
 Born           2   3.8357775524491087E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2559829328720955     
 Born           1   2.3333361783907020E-002
 Born           2   3.8357775521028112E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5691281064691820     
 Born           1   2.4169241362574170E-002
 Born           2   4.0962529584683844E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6252017750465835     
 Born           1   2.3333361783910562E-002
 Born           2   3.8357775534036017E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2559829328759680     
 Born           1   2.3333361783922354E-002
 Born           2   3.8357775516842725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2844995671393078     
 Born           1   2.3333361783907755E-002
 Born           2   3.8357775525489712E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6307811963450130     
 Born           1   2.4169241362549901E-002
 Born           2   4.0962529591628701E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.08638097813559     
 Born           1   1.8904452689680312E-002
 Born           2   2.4446540835420400E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8823349498005930     
 Born           1   2.4169241362578423E-002
 Born           2   4.0962529585581943E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6252017750464596     
 Born           1   2.3333361783906204E-002
 Born           2   3.8357775525664248E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2844995671390755     
 Born           1   2.3333361783895439E-002
 Born           2   3.8357775530865498E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2559829328760692     
 Born           1   2.3333361783929012E-002
 Born           2   3.8357775525149747E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6307811963453456     
 Born           1   2.4169241362564802E-002
 Born           2   4.0962529594318349E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5691281098077061     
 Born           1   2.3333361783911263E-002
 Born           2   3.8357775524491087E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2559829328720955     
 Born           1   2.3333361783907020E-002
 Born           2   3.8357775521028112E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5691281064691820     
 Born           1   2.4169241362574170E-002
 Born           2   4.0962529584683844E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6252017750465835     
 Born           1   2.3333361783910562E-002
 Born           2   3.8357775534036017E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2559829328759680     
 Born           1   2.3333361783922354E-002
 Born           2   3.8357775516842725E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2844995671393078     
 Born           1   2.3333361783907755E-002
 Born           2   3.8357775525489712E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6307811963450130     
 Born           1   2.4169241362549901E-002
 Born           2   4.0962529591628701E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.670671654208423     
 Born           1   1.9481596716188241E-002
 Born           2   2.5452000135464305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7971255631807663     
 Born           1   2.4922058194846997E-002
 Born           2   4.2706247281181657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6633355220161756     
 Born           1   2.4055978571130537E-002
 Born           2   3.9981903059874725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3120583045276248     
 Born           1   2.4055978571116264E-002
 Born           2   3.9981903050182690E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3324373324529795     
 Born           1   2.4055978571125795E-002
 Born           2   3.9981903055610768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6691018563342963     
 Born           1   2.4922058194844547E-002
 Born           2   4.2706247284728766E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6193979045558837     
 Born           1   2.4055978571132446E-002
 Born           2   3.9981903042278388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3324373324489089     
 Born           1   2.4055978571120806E-002
 Born           2   3.9981903052930607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6194794324693538     
 Born           1   2.4922058194833747E-002
 Born           2   4.2706247272741305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6633355220163017     
 Born           1   2.4055978571127647E-002
 Born           2   3.9981903046285660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3324373324528782     
 Born           1   2.4055978571113957E-002
 Born           2   3.9981903055556578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3120583045269498     
 Born           1   2.4055978571135013E-002
 Born           2   3.9981903059343785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6691018563339610     
 Born           1   2.4922058194823113E-002
 Born           2   4.2706247287308510E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.84694636238555     
 Born           1   1.9481596716188241E-002
 Born           2   2.5452000135464305E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.1203646782663457     
 Born           1   2.4922058194846997E-002
 Born           2   4.2706247281181657E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6633355220161756     
 Born           1   2.4055978571130537E-002
 Born           2   3.9981903059874725E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3120583045276248     
 Born           1   2.4055978571116264E-002
 Born           2   3.9981903050182690E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3324373324529795     
 Born           1   2.4055978571125795E-002
 Born           2   3.9981903055610768E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6691018563342963     
 Born           1   2.4922058194844547E-002
 Born           2   4.2706247284728766E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6193979045558837     
 Born           1   2.4055978571132446E-002
 Born           2   3.9981903042278388E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3324373324489089     
 Born           1   2.4055978571120806E-002
 Born           2   3.9981903052930607E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6194794324693538     
 Born           1   2.4922058194833747E-002
 Born           2   4.2706247272741305E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6633355220163017     
 Born           1   2.4055978571127647E-002
 Born           2   3.9981903046285660E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3324373324528782     
 Born           1   2.4055978571113957E-002
 Born           2   3.9981903055556578E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3120583045269498     
 Born           1   2.4055978571135013E-002
 Born           2   3.9981903059343785E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6691018563339610     
 Born           1   2.4922058194823113E-002
 Born           2   4.2706247287308510E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.616476615071910     
 Born           1   2.0135530859046118E-002
 Born           2   2.6589987436816232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0331175812938156     
 Born           1   2.5776331013716413E-002
 Born           2   4.4681750682901516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7074676460753522     
 Born           1   2.4876017549303190E-002
 Born           2   4.1821923819578607E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3504723241421885     
 Born           1   2.4876017549305674E-002
 Born           2   4.1821923833562674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4209129425175098     
 Born           1   2.4876017549308304E-002
 Born           2   4.1821923829669954E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7134453516514307     
 Born           1   2.5776331013710078E-002
 Born           2   4.4681750686233588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6960556874267976     
 Born           1   2.4876017549288299E-002
 Born           2   4.1821923825183044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4209129425133389     
 Born           1   2.4876017549301271E-002
 Born           2   4.1821923828841671E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6961406274971731     
 Born           1   2.5776331013710643E-002
 Born           2   4.4681750689205786E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7074676460754796     
 Born           1   2.4876017549309470E-002
 Born           2   4.1821923812365281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4209129425173996     
 Born           1   2.4876017549288417E-002
 Born           2   4.1821923830399819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3504723241414855     
 Born           1   2.4876017549302264E-002
 Born           2   4.1821923820352924E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7134453516510852     
 Born           1   2.5776331013703666E-002
 Born           2   4.4681750700366692E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.10263275598061     
 Born           1   2.0135530859046118E-002
 Born           2   2.6589987436816232E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3374698078746796     
 Born           1   2.5776331013716413E-002
 Born           2   4.4681750682901516E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7074676460753522     
 Born           1   2.4876017549303190E-002
 Born           2   4.1821923819578607E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3504723241421885     
 Born           1   2.4876017549305674E-002
 Born           2   4.1821923833562674E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4209129425175098     
 Born           1   2.4876017549308304E-002
 Born           2   4.1821923829669954E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7134453516514307     
 Born           1   2.5776331013710078E-002
 Born           2   4.4681750686233588E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6960556874267976     
 Born           1   2.4876017549288299E-002
 Born           2   4.1821923825183044E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4209129425133389     
 Born           1   2.4876017549301271E-002
 Born           2   4.1821923828841671E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6961406274971731     
 Born           1   2.5776331013710643E-002
 Born           2   4.4681750689205786E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7074676460754796     
 Born           1   2.4876017549309470E-002
 Born           2   4.1821923812365281E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4209129425173996     
 Born           1   2.4876017549288417E-002
 Born           2   4.1821923830399819E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3504723241414855     
 Born           1   2.4876017549302264E-002
 Born           2   4.1821923820352924E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7134453516510852     
 Born           1   2.5776331013703666E-002
 Born           2   4.4681750700366692E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.040681606539863     
 Born           1   2.0856723857014151E-002
 Born           2   2.7850774326018221E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2224413697443026     
 Born           1   2.6721558882320282E-002
 Born           2   4.6876014599302869E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7561569118827283     
 Born           1   2.5783301120082269E-002
 Born           2   4.3865545446315035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3928531061378453     
 Born           1   2.5783301120070757E-002
 Born           2   4.3865545439440969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5185247433010520     
 Born           1   2.5783301120104605E-002
 Born           2   4.3865545440562014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7623678983287823     
 Born           1   2.6721558882320695E-002
 Born           2   4.6876014600399933E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7806294805212186     
 Born           1   2.5783301120084035E-002
 Born           2   4.3865545446082236E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5185247432967612     
 Born           1   2.5783301120085748E-002
 Born           2   4.3865545442854526E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7807181883258760     
 Born           1   2.6721558882319061E-002
 Born           2   4.6876014601289859E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7561569118828602     
 Born           1   2.5783301120094967E-002
 Born           2   4.3865545440729327E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5185247433009446     
 Born           1   2.5783301120077682E-002
 Born           2   4.3865545446757755E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3928531061371103     
 Born           1   2.5783301120082543E-002
 Born           2   4.3865545448900518E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7623678983284266     
 Born           1   2.6721558882330469E-002
 Born           2   4.6876014584048246E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.40620455471844     
 Born           1   2.0856723857014151E-002
 Born           2   2.7850774326018221E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4980899710870679     
 Born           1   2.6721558882320282E-002
 Born           2   4.6876014599302869E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7561569118827283     
 Born           1   2.5783301120082269E-002
 Born           2   4.3865545446315035E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3928531061378453     
 Born           1   2.5783301120070757E-002
 Born           2   4.3865545439440969E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5185247433010520     
 Born           1   2.5783301120104605E-002
 Born           2   4.3865545440562014E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7623678983287823     
 Born           1   2.6721558882320695E-002
 Born           2   4.6876014600399933E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7806294805212186     
 Born           1   2.5783301120084035E-002
 Born           2   4.3865545446082236E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5185247432967612     
 Born           1   2.5783301120085748E-002
 Born           2   4.3865545442854526E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7807181883258760     
 Born           1   2.6721558882319061E-002
 Born           2   4.6876014601289859E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7561569118828602     
 Born           1   2.5783301120094967E-002
 Born           2   4.3865545440729327E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5185247433009446     
 Born           1   2.5783301120077682E-002
 Born           2   4.3865545446757755E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3928531061371103     
 Born           1   2.5783301120082543E-002
 Born           2   4.3865545448900518E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7623678983284266     
 Born           1   2.6721558882330469E-002
 Born           2   4.6876014584048246E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.353832720186716     
 Born           1   2.1621999721212148E-002
 Born           2   2.9205184142044233E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8886781839336164     
 Born           1   2.7730649837696488E-002
 Born           2   4.9244800197262020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8064594042596123     
 Born           1   2.6751663547154775E-002
 Born           2   4.6071310191616635E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4366448919329695     
 Born           1   2.6751663547166890E-002
 Born           2   4.6071310175757007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6193783858339259     
 Born           1   2.6751663547162432E-002
 Born           2   4.6071310170786665E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8129190630626018     
 Born           1   2.7730649837704180E-002
 Born           2   4.9244800190985980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8680131604439705     
 Born           1   2.6751663547146209E-002
 Born           2   4.6071310184757199E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6193783858295250     
 Born           1   2.6751663547165138E-002
 Born           2   4.6071310166513614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8681058988579844     
 Born           1   2.7730649837699670E-002
 Born           2   4.9244800198651378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8064594042597486     
 Born           1   2.6751663547165246E-002
 Born           2   4.6071310198006855E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6193783858338175     
 Born           1   2.6751663547140630E-002
 Born           2   4.6071310186290634E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4366448919321995     
 Born           1   2.6751663547148165E-002
 Born           2   4.6071310189348226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8129190630622380     
 Born           1   2.7730649837705332E-002
 Born           2   4.9244800191058093E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.93323243105056     
 Born           1   2.1621999721212148E-002
 Born           2   2.9205184142044233E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8886781839336164     
 Born           1   2.7730649837696488E-002
 Born           2   4.9244800197262020E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8064594042596123     
 Born           1   2.6751663547154775E-002
 Born           2   4.6071310191616635E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4366448919329695     
 Born           1   2.6751663547166890E-002
 Born           2   4.6071310175757007E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6193783858339259     
 Born           1   2.6751663547162432E-002
 Born           2   4.6071310170786665E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8129190630626018     
 Born           1   2.7730649837704180E-002
 Born           2   4.9244800190985980E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8680131604439705     
 Born           1   2.6751663547146209E-002
 Born           2   4.6071310184757199E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6193783858295250     
 Born           1   2.6751663547165138E-002
 Born           2   4.6071310166513614E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8681058988579844     
 Born           1   2.7730649837699670E-002
 Born           2   4.9244800198651378E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8064594042597486     
 Born           1   2.6751663547165246E-002
 Born           2   4.6071310198006855E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6193783858338175     
 Born           1   2.6751663547140630E-002
 Born           2   4.6071310186290634E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4366448919321995     
 Born           1   2.6751663547148165E-002
 Born           2   4.6071310189348226E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8129190630622380     
 Born           1   2.7730649837705332E-002
 Born           2   4.9244800191058093E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.301603739198939     
 Born           1   2.2389329678905331E-002
 Born           2   3.0596109676429996E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.6138412285834676     
 Born           1   2.8753313024505383E-002
 Born           2   5.1698420627245734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8534755758805135     
 Born           1   2.7732598931085210E-002
 Born           2   4.8355326010948218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4775930519271583     
 Born           1   2.7732598931055626E-002
 Born           2   4.8355326007102973E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7136626981021656     
 Born           1   2.7732598931089345E-002
 Born           2   4.8355326000575812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8601872216006492     
 Born           1   2.8753313024504970E-002
 Born           2   5.1698420620041644E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9497073975773924     
 Born           1   2.7732598931080741E-002
 Born           2   4.8355326005180046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7136626980976413     
 Born           1   2.7732598931063557E-002
 Born           2   4.8355326002283606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9498042530790647     
 Born           1   2.8753313024508995E-002
 Born           2   5.1698420624920899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8534755758806520     
 Born           1   2.7732598931073278E-002
 Born           2   4.8355326011984058E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7136626981020493     
 Born           1   2.7732598931080744E-002
 Born           2   4.8355325998806909E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4775930519263500     
 Born           1   2.7732598931083843E-002
 Born           2   4.8355326006421823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8601872216002828     
 Born           1   2.8753313024513005E-002
 Born           2   5.1698420625501571E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.43906682446971     
 Born           1   2.2389329678905331E-002
 Born           2   3.0596109676429996E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.6138412285834676     
 Born           1   2.8753313024505383E-002
 Born           2   5.1698420627245734E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8534755758805135     
 Born           1   2.7732598931085210E-002
 Born           2   4.8355326010948218E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4775930519271583     
 Born           1   2.7732598931055626E-002
 Born           2   4.8355326007102973E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7136626981021656     
 Born           1   2.7732598931089345E-002
 Born           2   4.8355326000575812E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8601872216006492     
 Born           1   2.8753313024504970E-002
 Born           2   5.1698420620041644E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9497073975773924     
 Born           1   2.7732598931080741E-002
 Born           2   4.8355326005180046E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7136626980976413     
 Born           1   2.7732598931063557E-002
 Born           2   4.8355326002283606E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9498042530790647     
 Born           1   2.8753313024508995E-002
 Born           2   5.1698420624920899E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8534755758806520     
 Born           1   2.7732598931073278E-002
 Born           2   4.8355326011984058E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7136626981020493     
 Born           1   2.7732598931080744E-002
 Born           2   4.8355325998806909E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4775930519263500     
 Born           1   2.7732598931083843E-002
 Born           2   4.8355326006421823E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8601872216002828     
 Born           1   2.8753313024513005E-002
 Born           2   5.1698420625501571E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.382577822031870     
 Born           1   2.3095180935529744E-002
 Born           2   3.1932964559284385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3557502332498217     
 Born           1   2.9712202674946345E-002
 Born           2   5.4091491046597008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8902413544695555     
 Born           1   2.8651570797529776E-002
 Born           2   5.0581739140925775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5096489298157669     
 Born           1   2.8651570797521148E-002
 Born           2   5.0581739149585548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7874309586390931     
 Born           1   2.8651570797546072E-002
 Born           2   5.0581739141013392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8971897250024767     
 Born           1   2.9712202674940152E-002
 Born           2   5.4091491040870991E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0136300860734719     
 Born           1   2.8651570797516842E-002
 Born           2   5.0581739139043878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7874309586344603     
 Born           1   2.8651570797525568E-002
 Born           2   5.0581739145247689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0137308691375058     
 Born           1   2.9712202674951414E-002
 Born           2   5.4091491042882023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8902413544696905     
 Born           1   2.8651570797534543E-002
 Born           2   5.0581739148899153E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7874309586389767     
 Born           1   2.8651570797519385E-002
 Born           2   5.0581739140604099E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5096489298149227     
 Born           1   2.8651570797531795E-002
 Born           2   5.0581739138998890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8971897250021037     
 Born           1   2.9712202674952459E-002
 Born           2   5.4091491036205852E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.35102292371937     
 Born           1   2.3095180935529744E-002
 Born           2   3.1932964559284385E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.3557502332498217     
 Born           1   2.9712202674946345E-002
 Born           2   5.4091491046597008E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8902413544695555     
 Born           1   2.8651570797529776E-002
 Born           2   5.0581739140925775E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5096489298157669     
 Born           1   2.8651570797521148E-002
 Born           2   5.0581739149585548E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7874309586390931     
 Born           1   2.8651570797546072E-002
 Born           2   5.0581739141013392E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8971897250024767     
 Born           1   2.9712202674940152E-002
 Born           2   5.4091491040870991E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0136300860734719     
 Born           1   2.8651570797516842E-002
 Born           2   5.0581739139043878E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7874309586344603     
 Born           1   2.8651570797525568E-002
 Born           2   5.0581739145247689E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0137308691375058     
 Born           1   2.9712202674951414E-002
 Born           2   5.4091491042882023E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8902413544696905     
 Born           1   2.8651570797534543E-002
 Born           2   5.0581739148899153E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7874309586389767     
 Born           1   2.8651570797519385E-002
 Born           2   5.0581739140604099E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5096489298149227     
 Born           1   2.8651570797531795E-002
 Born           2   5.0581739138998890E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8971897250021037     
 Born           1   2.9712202674952459E-002
 Born           2   5.4091491036205852E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.814459349218744     
 Born           1   2.3659279656114487E-002
 Born           2   3.3096243384462049E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0474410066476434     
 Born           1   3.0507608641193302E-002
 Born           2   5.6227959091156390E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9084553498999002     
 Born           1   2.9412563978107029E-002
 Born           2   5.2567495397505068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5256007094300807     
 Born           1   2.9412563978110179E-002
 Born           2   5.2567495384618783E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8240564045802845     
 Born           1   2.9412563978132338E-002
 Born           2   5.2567495380195516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9156012004177092     
 Born           1   3.0507608641196598E-002
 Born           2   5.6227959088568075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0453771391426505     
 Born           1   2.9412563978081903E-002
 Born           2   5.2567495404248847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8240564045755789     
 Born           1   2.9412563978109308E-002
 Born           2   5.2567495390567794E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0454812984213584     
 Born           1   3.0507608641198034E-002
 Born           2   5.6227959087407192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9084553499000401     
 Born           1   2.9412563978124584E-002
 Born           2   5.2567495384310152E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8240564045801753     
 Born           1   2.9412563978082857E-002
 Born           2   5.2567495404602893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5256007094292032     
 Born           1   2.9412563978105270E-002
 Born           2   5.2567495401287328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9156012004173304     
 Born           1   3.0507608641184004E-002
 Born           2   5.6227959100685152E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.09577823297548     
 Born           1   2.3659279656114487E-002
 Born           2   3.3096243384462049E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0474410066476434     
 Born           1   3.0507608641193302E-002
 Born           2   5.6227959091156390E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9084553498999002     
 Born           1   2.9412563978107029E-002
 Born           2   5.2567495397505068E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5256007094300807     
 Born           1   2.9412563978110179E-002
 Born           2   5.2567495384618783E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8240564045802845     
 Born           1   2.9412563978132338E-002
 Born           2   5.2567495380195516E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9156012004177092     
 Born           1   3.0507608641196598E-002
 Born           2   5.6227959088568075E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0453771391426505     
 Born           1   2.9412563978081903E-002
 Born           2   5.2567495404248847E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8240564045755789     
 Born           1   2.9412563978109308E-002
 Born           2   5.2567495390567794E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0454812984213584     
 Born           1   3.0507608641198034E-002
 Born           2   5.6227959087407192E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9084553499000401     
 Born           1   2.9412563978124584E-002
 Born           2   5.2567495384310152E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8240564045801753     
 Born           1   2.9412563978082857E-002
 Born           2   5.2567495404602893E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5256007094292032     
 Born           1   2.9412563978105270E-002
 Born           2   5.2567495401287328E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9156012004173304     
 Born           1   3.0507608641184004E-002
 Born           2   5.6227959100685152E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.612842008938017     
 Born           1   2.4001303946216895E-002
 Born           2   3.3959645370211764E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.6071747458646559     
 Born           1   3.1036520787881241E-002
 Born           2   5.7894014027473937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9004379189664298     
 Born           1   2.9916480858753459E-002
 Born           2   5.4113136520099155E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5187743502475723     
 Born           1   2.9916480858752287E-002
 Born           2   5.4113136515561200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8081548951574389     
 Born           1   2.9916480858770085E-002
 Born           2   5.4113136512916953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9077171496529277     
 Born           1   3.1036520787884513E-002
 Born           2   5.7894014016454804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0316206073508738     
 Born           1   2.9916480858740945E-002
 Born           2   5.4113136523484482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8081548951526996     
 Born           1   2.9916480858745337E-002
 Born           2   5.4113136513947175E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0317272092420602     
 Born           1   3.1036520787884471E-002
 Born           2   5.7894014030598689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9004379189665661     
 Born           1   2.9916480858758893E-002
 Born           2   5.4113136523950350E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8081548951573243     
 Born           1   2.9916480858749785E-002
 Born           2   5.4113136509073544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5187743502466691     
 Born           1   2.9916480858757460E-002
 Born           2   5.4113136518116888E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9077171496525516     
 Born           1   3.1036520787887330E-002
 Born           2   5.7894014019940026E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.68439938272752     
 Born           1   2.4001303946216895E-002
 Born           2   3.3959645370211764E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.6071747458646559     
 Born           1   3.1036520787881241E-002
 Born           2   5.7894014027473937E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.9004379189664298     
 Born           1   2.9916480858753459E-002
 Born           2   5.4113136520099155E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5187743502475723     
 Born           1   2.9916480858752287E-002
 Born           2   5.4113136515561200E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8081548951574389     
 Born           1   2.9916480858770085E-002
 Born           2   5.4113136512916953E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9077171496529277     
 Born           1   3.1036520787884513E-002
 Born           2   5.7894014016454804E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0316206073508738     
 Born           1   2.9916480858740945E-002
 Born           2   5.4113136523484482E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8081548951526996     
 Born           1   2.9916480858745337E-002
 Born           2   5.4113136513947175E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0317272092420602     
 Born           1   3.1036520787884471E-002
 Born           2   5.7894014030598689E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.9004379189665661     
 Born           1   2.9916480858758893E-002
 Born           2   5.4113136523950350E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8081548951573243     
 Born           1   2.9916480858749785E-002
 Born           2   5.4113136509073544E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5187743502466691     
 Born           1   2.9916480858757460E-002
 Born           2   5.4113136518116888E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9077171496525516     
 Born           1   3.1036520787887330E-002
 Born           2   5.7894014019940026E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.837646384446131     
 Born           1   2.4067701219936330E-002
 Born           2   3.4428785427770121E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9634816250470255     
 Born           1   3.1225006021568660E-002
 Born           2   5.8919529403748862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8620132321514582     
 Born           1   3.0092337467884266E-002
 Born           2   5.5060202760269300E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4855368629727783     
 Born           1   3.0092337467863293E-002
 Born           2   5.5060202775441401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7313567915198629     
 Born           1   3.0092337467883735E-002
 Born           2   5.5060202775010180E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8693437622043194     
 Born           1   3.1225006021577392E-002
 Born           2   5.8919529402895975E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9651088876090110     
 Born           1   3.0092337467862995E-002
 Born           2   5.5060202772653328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7313567915151369     
 Born           1   3.0092337467867585E-002
 Born           2   5.5060202765728054E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9652167111217178     
 Born           1   3.1225006021570547E-002
 Born           2   5.8919529401236305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8620132321515950     
 Born           1   3.0092337467884155E-002
 Born           2   5.5060202780357845E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7313567915197483     
 Born           1   3.0092337467858613E-002
 Born           2   5.5060202772272014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4855368629718648     
 Born           1   3.0092337467884658E-002
 Born           2   5.5060202760443484E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8693437622039450     
 Born           1   3.1225006021576102E-002
 Born           2   5.8919529392294470E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.36417930035361     
 Born           1   2.4067701219936330E-002
 Born           2   3.4428785427770121E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9634816250470255     
 Born           1   3.1225006021568660E-002
 Born           2   5.8919529403748862E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8620132321514582     
 Born           1   3.0092337467884266E-002
 Born           2   5.5060202760269300E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4855368629727783     
 Born           1   3.0092337467863293E-002
 Born           2   5.5060202775441401E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7313567915198629     
 Born           1   3.0092337467883735E-002
 Born           2   5.5060202775010180E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8693437622043194     
 Born           1   3.1225006021577392E-002
 Born           2   5.8919529402895975E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9651088876090110     
 Born           1   3.0092337467862995E-002
 Born           2   5.5060202772653328E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7313567915151369     
 Born           1   3.0092337467867585E-002
 Born           2   5.5060202765728054E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9652167111217178     
 Born           1   3.1225006021570547E-002
 Born           2   5.8919529401236305E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8620132321515950     
 Born           1   3.0092337467884155E-002
 Born           2   5.5060202780357845E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7313567915197483     
 Born           1   3.0092337467858613E-002
 Born           2   5.5060202772272014E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4855368629718648     
 Born           1   3.0092337467884658E-002
 Born           2   5.5060202760443484E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8693437622039450     
 Born           1   3.1225006021576102E-002
 Born           2   5.8919529392294470E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.927098184620931     
 Born           1   2.3856086729118747E-002
 Born           2   3.4479509632379673E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.085027679264476     
 Born           1   3.1059917261147256E-002
 Born           2   5.9243403158238878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7949159955866518     
 Born           1   2.9927772927320392E-002
 Born           2   5.5352196461896638E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4273877536107777     
 Born           1   2.9927772927302539E-002
 Born           2   5.5352196467576828E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5971280407009578     
 Born           1   2.9927772927318966E-002
 Born           2   5.5352196471988243E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8022122774420515     
 Born           1   3.1059917261148786E-002
 Born           2   5.9243403153323600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8488434319523961     
 Born           1   2.9927772927295971E-002
 Born           2   5.5352196469504953E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5971280406963038     
 Born           1   2.9927772927300776E-002
 Born           2   5.5352196472698382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8489511806176857     
 Born           1   3.1059917261133687E-002
 Born           2   5.9243403165824220E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7949159955867815     
 Born           1   2.9927772927325607E-002
 Born           2   5.5352196465247379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5971280407008530     
 Born           1   2.9927772927300908E-002
 Born           2   5.5352196467449502E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4273877536098576     
 Born           1   2.9927772927320691E-002
 Born           2   5.5352196460595494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8022122774416864     
 Born           1   3.1059917261141400E-002
 Born           2   5.9243403159802975E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.92519018573375     
 Born           1   2.3856086729118747E-002
 Born           2   3.4479509632379673E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.085027679264476     
 Born           1   3.1059917261147256E-002
 Born           2   5.9243403158238878E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7949159955866518     
 Born           1   2.9927772927320392E-002
 Born           2   5.5352196461896638E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4273877536107777     
 Born           1   2.9927772927302539E-002
 Born           2   5.5352196467576828E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5971280407009578     
 Born           1   2.9927772927318966E-002
 Born           2   5.5352196471988243E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8022122774420515     
 Born           1   3.1059917261148786E-002
 Born           2   5.9243403153323600E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8488434319523961     
 Born           1   2.9927772927295971E-002
 Born           2   5.5352196469504953E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5971280406963038     
 Born           1   2.9927772927300776E-002
 Born           2   5.5352196472698382E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8489511806176857     
 Born           1   3.1059917261133687E-002
 Born           2   5.9243403165824220E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7949159955867815     
 Born           1   2.9927772927325607E-002
 Born           2   5.5352196465247379E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5971280407008530     
 Born           1   2.9927772927300908E-002
 Born           2   5.5352196467449502E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4273877536098576     
 Born           1   2.9927772927320691E-002
 Born           2   5.5352196460595494E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8022122774416864     
 Born           1   3.1059917261141400E-002
 Born           2   5.9243403159802975E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.928363994075006     
 Born           1   2.3420762689120755E-002
 Born           2   3.4171052118097004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9951193250700001     
 Born           1   3.0599497446471346E-002
 Born           2   5.8942477524385417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7070251309318500     
 Born           1   2.9479193360716287E-002
 Born           2   5.5061463830663094E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3511637726180856     
 Born           1   2.9479193360702930E-002
 Born           2   5.5061463831232551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4212401732441329     
 Born           1   2.9479193360720000E-002
 Born           2   5.5061463825045287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7142153026754552     
 Born           1   3.0599497446479249E-002
 Born           2   5.8942477518082407E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6964862171695581     
 Born           1   2.9479193360698291E-002
 Born           2   5.5061463831742281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4212401732395872     
 Born           1   2.9479193360700283E-002
 Born           2   5.5061463822087976E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6965927759389503     
 Born           1   3.0599497446469056E-002
 Born           2   5.8942477529405625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7070251309319757     
 Born           1   2.9479193360717651E-002
 Born           2   5.5061463826655334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4212401732440227     
 Born           1   2.9479193360695842E-002
 Born           2   5.5061463834852979E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3511637726171757     
 Born           1   2.9479193360727515E-002
 Born           2   5.5061463827112183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7142153026750973     
 Born           1   3.0599497446473771E-002
 Born           2   5.8942477519914472E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.34407655706082     
 Born           1   2.3420762689120755E-002
 Born           2   3.4171052118097004E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9951193250700001     
 Born           1   3.0599497446471346E-002
 Born           2   5.8942477524385417E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7070251309318500     
 Born           1   2.9479193360716287E-002
 Born           2   5.5061463830663094E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3511637726180856     
 Born           1   2.9479193360702930E-002
 Born           2   5.5061463831232551E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4212401732441329     
 Born           1   2.9479193360720000E-002
 Born           2   5.5061463825045287E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7142153026754552     
 Born           1   3.0599497446479249E-002
 Born           2   5.8942477518082407E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6964862171695581     
 Born           1   2.9479193360698291E-002
 Born           2   5.5061463831742281E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4212401732395872     
 Born           1   2.9479193360700283E-002
 Born           2   5.5061463822087976E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6965927759389503     
 Born           1   3.0599497446469056E-002
 Born           2   5.8942477529405625E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7070251309319757     
 Born           1   2.9479193360717651E-002
 Born           2   5.5061463826655334E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4212401732440227     
 Born           1   2.9479193360695842E-002
 Born           2   5.5061463834852979E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3511637726171757     
 Born           1   2.9479193360727515E-002
 Born           2   5.5061463827112183E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7142153026750973     
 Born           1   3.0599497446473771E-002
 Born           2   5.8942477519914472E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.456366972455115     
 Born           1   2.2854752784004947E-002
 Born           2   3.3624498486065707E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7599375572337870     
 Born           1   2.9954674365833722E-002
 Born           2   5.8203711767857183E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6100772915471193     
 Born           1   2.8853684500768875E-002
 Born           2   5.4363076364768304E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2670545110799387     
 Born           1   2.8853684500768723E-002
 Born           2   5.4363076358361163E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2271929568296223     
 Born           1   2.8853684500778482E-002
 Born           2   5.4363076364648886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6171159508873845     
 Born           1   2.9954674365830762E-002
 Born           2   5.8203711765187267E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5283946259690016     
 Born           1   2.8853684500762259E-002
 Born           2   5.4363076366085074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2271929568252098     
 Born           1   2.8853684500762904E-002
 Born           2   5.4363076363265599E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5284992580457111     
 Born           1   2.9954674365830429E-002
 Born           2   5.8203711760529907E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6100772915472401     
 Born           1   2.8853684500767810E-002
 Born           2   5.4363076364599426E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2271929568295308     
 Born           1   2.8853684500762006E-002
 Born           2   5.4363076367794468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2670545110790417     
 Born           1   2.8853684500766096E-002
 Born           2   5.4363076372160469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6171159508870452     
 Born           1   2.9954674365833409E-002
 Born           2   5.8203711765064739E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   668.92254544940238     
 Born           1   2.2854752784004947E-002
 Born           2   3.3624498486065707E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7599375572337870     
 Born           1   2.9954674365833722E-002
 Born           2   5.8203711767857183E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6100772915471193     
 Born           1   2.8853684500768875E-002
 Born           2   5.4363076364768304E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2670545110799387     
 Born           1   2.8853684500768723E-002
 Born           2   5.4363076358361163E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2271929568296223     
 Born           1   2.8853684500778482E-002
 Born           2   5.4363076364648886E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6171159508873845     
 Born           1   2.9954674365830762E-002
 Born           2   5.8203711765187267E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5283946259690016     
 Born           1   2.8853684500762259E-002
 Born           2   5.4363076366085074E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2271929568252098     
 Born           1   2.8853684500762904E-002
 Born           2   5.4363076363265599E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5284992580457111     
 Born           1   2.9954674365830429E-002
 Born           2   5.8203711760529907E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6100772915472401     
 Born           1   2.8853684500767810E-002
 Born           2   5.4363076364599426E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2271929568295308     
 Born           1   2.8853684500762006E-002
 Born           2   5.4363076367794468E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2670545110790417     
 Born           1   2.8853684500766096E-002
 Born           2   5.4363076372160469E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6171159508870452     
 Born           1   2.9954674365833409E-002
 Born           2   5.8203711765064739E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.394453496419970     
 Born           1   2.2260863733147968E-002
 Born           2   3.2982366580633982E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4658677696776952     
 Born           1   2.9254035211213964E-002
 Born           2   5.7260312602291028E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5163376292485715     
 Born           1   2.8175240941849092E-002
 Born           2   5.3475115505178988E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1857112642932583     
 Born           1   2.8175240941826073E-002
 Born           2   5.3475115503585597E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0395475841666473     
 Born           1   2.8175240941851185E-002
 Born           2   5.3475115498947156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5232102619806187     
 Born           1   2.9254035211210047E-002
 Born           2   5.7260312603864361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3658460172429798     
 Born           1   2.8175240941833497E-002
 Born           2   5.3475115499914278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0395475841623592     
 Born           1   2.8175240941832162E-002
 Born           2   5.3475115501093809E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3659484385792773     
 Born           1   2.9254035211211050E-002
 Born           2   5.7260312603543431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5163376292486830     
 Born           1   2.8175240941852579E-002
 Born           2   5.3475115499726494E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0395475841665451     
 Born           1   2.8175240941828637E-002
 Born           2   5.3475115502036401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1857112642923742     
 Born           1   2.8175240941849949E-002
 Born           2   5.3475115504826283E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5232102619802870     
 Born           1   2.9254035211213780E-002
 Born           2   5.7260312599778234E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.45241082403436     
 Born           1   2.2260863733147968E-002
 Born           2   3.2982366580633982E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4658677696776952     
 Born           1   2.9254035211213964E-002
 Born           2   5.7260312602291028E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5163376292485715     
 Born           1   2.8175240941849092E-002
 Born           2   5.3475115505178988E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1857112642932583     
 Born           1   2.8175240941826073E-002
 Born           2   5.3475115503585597E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0395475841666473     
 Born           1   2.8175240941851185E-002
 Born           2   5.3475115498947156E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5232102619806187     
 Born           1   2.9254035211210047E-002
 Born           2   5.7260312603864361E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3658460172429798     
 Born           1   2.8175240941833497E-002
 Born           2   5.3475115499914278E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0395475841623592     
 Born           1   2.8175240941832162E-002
 Born           2   5.3475115501093809E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3659484385792773     
 Born           1   2.9254035211211050E-002
 Born           2   5.7260312603543431E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5163376292486830     
 Born           1   2.8175240941852579E-002
 Born           2   5.3475115499726494E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0395475841665451     
 Born           1   2.8175240941828637E-002
 Born           2   5.3475115502036401E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1857112642923742     
 Born           1   2.8175240941849949E-002
 Born           2   5.3475115504826283E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5232102619802870     
 Born           1   2.9254035211213780E-002
 Born           2   5.7260312599778234E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.566543807188943     
 Born           1   2.1728412594829563E-002
 Born           2   3.2373476423783735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1821190070781480     
 Born           1   2.8613147132629115E-002
 Born           2   5.6331053572063228E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4360706068542473     
 Born           1   2.7555225020327725E-002
 Born           2   5.2602013960657387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1160497372875948     
 Born           1   2.7555225020315901E-002
 Born           2   5.2602013959598955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8788609145023560     
 Born           1   2.7555225020331000E-002
 Born           2   5.2602013957691457E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4427906316996975     
 Born           1   2.8613147132631415E-002
 Born           2   5.6331053580425795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2266491120406853     
 Born           1   2.7555225020314111E-002
 Born           2   5.2602013957807114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8788609144981905     
 Born           1   2.7555225020311078E-002
 Born           2   5.2602013963612400E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2267494544439268     
 Born           1   2.8613147132628362E-002
 Born           2   5.6331053580787871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4360706068543534     
 Born           1   2.7555225020328745E-002
 Born           2   5.2602013951780543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8788609145022619     
 Born           1   2.7555225020317316E-002
 Born           2   5.2602013956048057E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1160497372867275     
 Born           1   2.7555225020330313E-002
 Born           2   5.2602013955035968E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4427906316993804     
 Born           1   2.8613147132624028E-002
 Born           2   5.6331053586408260E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.81388495769386     
 Born           1   2.1728412594829563E-002
 Born           2   3.2373476423783735E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1821190070781480     
 Born           1   2.8613147132629115E-002
 Born           2   5.6331053572063228E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4360706068542473     
 Born           1   2.7555225020327725E-002
 Born           2   5.2602013960657387E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1160497372875948     
 Born           1   2.7555225020315901E-002
 Born           2   5.2602013959598955E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8788609145023560     
 Born           1   2.7555225020331000E-002
 Born           2   5.2602013957691457E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4427906316996975     
 Born           1   2.8613147132631415E-002
 Born           2   5.6331053580425795E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2266491120406853     
 Born           1   2.7555225020314111E-002
 Born           2   5.2602013957807114E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8788609144981905     
 Born           1   2.7555225020311078E-002
 Born           2   5.2602013963612400E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2267494544439268     
 Born           1   2.8613147132628362E-002
 Born           2   5.6331053580787871E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4360706068543534     
 Born           1   2.7555225020328745E-002
 Born           2   5.2602013951780543E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8788609145022619     
 Born           1   2.7555225020317316E-002
 Born           2   5.2602013956048057E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1160497372867275     
 Born           1   2.7555225020330313E-002
 Born           2   5.2602013955035968E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4427906316993804     
 Born           1   2.8613147132624028E-002
 Born           2   5.6331053586408260E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.548000640386935     
 Born           1   2.1322809033713783E-002
 Born           2   3.1895172468134248E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9571301984145482     
 Born           1   2.8118989918233035E-002
 Born           2   5.5585995870843490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3765459943254523     
 Born           1   2.7077406251114787E-002
 Born           2   5.1902600178112611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0643856681411452     
 Born           1   2.7077406251094348E-002
 Born           2   5.1902600181412401E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7596936491167314     
 Born           1   2.7077406251117115E-002
 Born           2   5.1902600174094212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3831479908945918     
 Born           1   2.8118989918236335E-002
 Born           2   5.5585995866563060E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1234182744139050     
 Born           1   2.7077406251096212E-002
 Born           2   5.1902600176065075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7596936491126298     
 Born           1   2.7077406251091365E-002
 Born           2   5.1902600181464246E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1235169886670677     
 Born           1   2.8118989918233948E-002
 Born           2   5.5585995871851784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3765459943255434     
 Born           1   2.7077406251113146E-002
 Born           2   5.1902600178915856E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7596936491166257     
 Born           1   2.7077406251097159E-002
 Born           2   5.1902600175910759E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0643856681402810     
 Born           1   2.7077406251112150E-002
 Born           2   5.1902600181248402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3831479908942770     
 Born           1   2.8118989918222911E-002
 Born           2   5.5585995868942917E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   590.02272493845805     
 Born           1   2.1322809033713783E-002
 Born           2   3.1895172468134248E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9571301984145482     
 Born           1   2.8118989918233035E-002
 Born           2   5.5585995870843490E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3765459943254523     
 Born           1   2.7077406251114787E-002
 Born           2   5.1902600178112611E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0643856681411452     
 Born           1   2.7077406251094348E-002
 Born           2   5.1902600181412401E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7596936491167314     
 Born           1   2.7077406251117115E-002
 Born           2   5.1902600174094212E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3831479908945918     
 Born           1   2.8118989918236335E-002
 Born           2   5.5585995866563060E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1234182744139050     
 Born           1   2.7077406251096212E-002
 Born           2   5.1902600176065075E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7596936491126298     
 Born           1   2.7077406251091365E-002
 Born           2   5.1902600181464246E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1235169886670677     
 Born           1   2.8118989918233948E-002
 Born           2   5.5585995871851784E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3765459943255434     
 Born           1   2.7077406251113146E-002
 Born           2   5.1902600178915856E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7596936491166257     
 Born           1   2.7077406251097159E-002
 Born           2   5.1902600175910759E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0643856681402810     
 Born           1   2.7077406251112150E-002
 Born           2   5.1902600181248402E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3831479908942770     
 Born           1   2.8118989918222911E-002
 Born           2   5.5585995868942917E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.641848016853363     
 Born           1   2.1085188667324336E-002
 Born           2   3.1610336220650209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.8229168770754924     
 Born           1   2.7827500745704805E-002
 Born           2   5.5137448362251891E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3421867410311386     
 Born           1   2.6795632343028397E-002
 Born           2   5.1481719956014711E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0345623030811009     
 Born           1   2.6795632343013007E-002
 Born           2   5.1481719953960636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6909053878786056     
 Born           1   2.6795632343037518E-002
 Born           2   5.1481719950756046E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3487189897533289     
 Born           1   2.7827500745704805E-002
 Born           2   5.5137448363763418E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0638289574525359     
 Born           1   2.6795632343012341E-002
 Born           2   5.1481719953703402E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6909053878745572     
 Born           1   2.6795632343015199E-002
 Born           2   5.1481719953867177E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0639267030853148     
 Born           1   2.7827500745703577E-002
 Born           2   5.5137448365907699E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3421867410312425     
 Born           1   2.6795632343033116E-002
 Born           2   5.1481719956215993E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6909053878785070     
 Born           1   2.6795632343015456E-002
 Born           2   5.1481719956608779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0345623030802522     
 Born           1   2.6795632343028331E-002
 Born           2   5.1481719955481886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3487189897530261     
 Born           1   2.7827500745713499E-002
 Born           2   5.5137448357054219E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.50324841743077     
 Born           1   2.1085188667324336E-002
 Born           2   3.1610336220650209E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.8229168770754924     
 Born           1   2.7827500745704805E-002
 Born           2   5.5137448362251891E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3421867410311386     
 Born           1   2.6795632343028397E-002
 Born           2   5.1481719956014711E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0345623030811009     
 Born           1   2.6795632343013007E-002
 Born           2   5.1481719953960636E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6909053878786056     
 Born           1   2.6795632343037518E-002
 Born           2   5.1481719950756046E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3487189897533289     
 Born           1   2.7827500745704805E-002
 Born           2   5.5137448363763418E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0638289574525359     
 Born           1   2.6795632343012341E-002
 Born           2   5.1481719953703402E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6909053878745572     
 Born           1   2.6795632343015199E-002
 Born           2   5.1481719953867177E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0639267030853148     
 Born           1   2.7827500745703577E-002
 Born           2   5.5137448365907699E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3421867410312425     
 Born           1   2.6795632343033116E-002
 Born           2   5.1481719956215993E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6909053878785070     
 Born           1   2.6795632343015456E-002
 Born           2   5.1481719956608779E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0345623030802522     
 Born           1   2.6795632343028331E-002
 Born           2   5.1481719955481886E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3487189897530261     
 Born           1   2.7827500745713499E-002
 Born           2   5.5137448357054219E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.347805787843726     
 Born           1   2.0131342323278213E-002
 Born           2   3.0439982016680959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2736664107075484     
 Born           1   2.6645235377634652E-002
 Born           2   5.3265383660655633E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2072322199838279     
 Born           1   2.5653224024939327E-002
 Born           2   4.9726199917985322E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9174149351140086     
 Born           1   2.5653224024918941E-002
 Born           2   4.9726199921435951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4207125793047730     
 Born           1   2.5653224024940732E-002
 Born           2   4.9726199922221442E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2134807282684017     
 Born           1   2.6645235377632852E-002
 Born           2   5.3265383660496147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8297672673756158     
 Born           1   2.5653224024921154E-002
 Born           2   4.9726199923870127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4207125793009334     
 Born           1   2.5653224024923343E-002
 Born           2   4.9726199923094469E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8298610343203179     
 Born           1   2.6645235377637022E-002
 Born           2   5.3265383660953863E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2072322199839225     
 Born           1   2.5653224024934907E-002
 Born           2   4.9726199920753873E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4207125793046806     
 Born           1   2.5653224024922150E-002
 Born           2   4.9726199917214732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9174149351131924     
 Born           1   2.5653224024934730E-002
 Born           2   4.9726199918451149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2134807282681095     
 Born           1   2.6645235377630302E-002
 Born           2   5.3265383660046541E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.21420114190403     
 Born           1   2.0131342323278213E-002
 Born           2   3.0439982016680959E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2736664107075484     
 Born           1   2.6645235377634652E-002
 Born           2   5.3265383660655633E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.2072322199838279     
 Born           1   2.5653224024939327E-002
 Born           2   4.9726199917985322E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9174149351140086     
 Born           1   2.5653224024918941E-002
 Born           2   4.9726199921435951E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.4207125793047730     
 Born           1   2.5653224024940732E-002
 Born           2   4.9726199922221442E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2134807282684017     
 Born           1   2.6645235377632852E-002
 Born           2   5.3265383660496147E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8297672673756158     
 Born           1   2.5653224024921154E-002
 Born           2   4.9726199923870127E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.4207125793009334     
 Born           1   2.5653224024923343E-002
 Born           2   4.9726199923094469E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8298610343203179     
 Born           1   2.6645235377637022E-002
 Born           2   5.3265383660953863E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.2072322199839225     
 Born           1   2.5653224024934907E-002
 Born           2   4.9726199920753873E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.4207125793046806     
 Born           1   2.5653224024922150E-002
 Born           2   4.9726199917214732E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9174149351131924     
 Born           1   2.5653224024934730E-002
 Born           2   4.9726199918451149E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2134807282681095     
 Born           1   2.6645235377630302E-002
 Born           2   5.3265383660046541E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.59758356335772     
 Born           1   1.6729004692146804E-002
 Born           2   2.6044522252228785E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.3178963065765767     
 Born           1   2.2320544278349640E-002
 Born           2   4.5984857411159432E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7503794376645556     
 Born           1   2.1478040814596793E-002
 Born           2   4.2907413868059189E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5207655893592098     
 Born           1   2.1478040814588161E-002
 Born           2   4.2907413863848114E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5059584508217281     
 Born           1   2.1478040814600672E-002
 Born           2   4.2907413863824092E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7555794723804408     
 Born           1   2.2320544278344415E-002
 Born           2   4.5984857411476629E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0373251939979893     
 Born           1   2.1478040814587405E-002
 Born           2   4.2907413866001719E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5059584508186061     
 Born           1   2.1478040814589306E-002
 Born           2   4.2907413869228833E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0374039265435240     
 Born           1   2.2320544278349761E-002
 Born           2   4.5984857406552182E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7503794376646367     
 Born           1   2.1478040814604544E-002
 Born           2   4.2907413869775122E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.5059584508216641     
 Born           1   2.1478040814582728E-002
 Born           2   4.2907413866905218E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5207655893585230     
 Born           1   2.1478040814600842E-002
 Born           2   4.2907413867668483E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7555794723802203     
 Born           1   2.2320544278340800E-002
 Born           2   4.5984857417987805E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.61537746490455     
 Born           1   1.6729004692146804E-002
 Born           2   2.6044522252228785E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3178963065765767     
 Born           1   2.2320544278349640E-002
 Born           2   4.5984857411159432E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7503794376645556     
 Born           1   2.1478040814596793E-002
 Born           2   4.2907413868059189E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5207655893592098     
 Born           1   2.1478040814588161E-002
 Born           2   4.2907413863848114E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.5059584508217281     
 Born           1   2.1478040814600672E-002
 Born           2   4.2907413863824092E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7555794723804408     
 Born           1   2.2320544278344415E-002
 Born           2   4.5984857411476629E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0373251939979893     
 Born           1   2.1478040814587405E-002
 Born           2   4.2907413866001719E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.5059584508186061     
 Born           1   2.1478040814589306E-002
 Born           2   4.2907413869228833E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0374039265435240     
 Born           1   2.2320544278349761E-002
 Born           2   4.5984857406552182E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7503794376646367     
 Born           1   2.1478040814604544E-002
 Born           2   4.2907413869775122E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.5059584508216641     
 Born           1   2.1478040814582728E-002
 Born           2   4.2907413866905218E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5207655893585230     
 Born           1   2.1478040814600842E-002
 Born           2   4.2907413867668483E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7555794723802203     
 Born           1   2.2320544278340800E-002
 Born           2   4.5984857417987805E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.848471006768932     
 Born           1   1.3489057370235945E-002
 Born           2   2.1666906476789812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6205597897214457     
 Born           1   1.8107332542373570E-002
 Born           2   3.8520984602054934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3390514046423105     
 Born           1   1.7413695699428345E-002
 Born           2   3.5923714368153548E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1635553328379677     
 Born           1   1.7413695699416070E-002
 Born           2   3.5923714367818956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6822607477464029     
 Born           1   1.7413695699430170E-002
 Born           2   3.5923714368000865E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3432099095054022     
 Born           1   1.8107332542371672E-002
 Born           2   3.8520984606408148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3237512996499410     
 Born           1   1.7413695699416670E-002
 Born           2   3.5923714368942352E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6822607477439577     
 Born           1   1.7413695699412205E-002
 Born           2   3.5923714367365875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3238147560160392     
 Born           1   1.8107332542373955E-002
 Born           2   3.8520984603532797E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3390514046423716     
 Born           1   1.7413695699428751E-002
 Born           2   3.5923714372602192E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6822607477463496     
 Born           1   1.7413695699413593E-002
 Born           2   3.5923714369654870E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1635553328374066     
 Born           1   1.7413695699426700E-002
 Born           2   3.5923714367922403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3432099095052219     
 Born           1   1.8107332542372220E-002
 Born           2   3.8520984602787889E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.23737273308234     
 Born           1   1.3489057370235945E-002
 Born           2   2.1666906476789812E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6205597897214457     
 Born           1   1.8107332542373570E-002
 Born           2   3.8520984602054934E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3390514046423105     
 Born           1   1.7413695699428345E-002
 Born           2   3.5923714368153548E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1635553328379677     
 Born           1   1.7413695699416070E-002
 Born           2   3.5923714367818956E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6822607477464029     
 Born           1   1.7413695699430170E-002
 Born           2   3.5923714368000865E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3432099095054022     
 Born           1   1.8107332542371672E-002
 Born           2   3.8520984606408148E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3237512996499410     
 Born           1   1.7413695699416670E-002
 Born           2   3.5923714368942352E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6822607477439577     
 Born           1   1.7413695699412205E-002
 Born           2   3.5923714367365875E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3238147560160392     
 Born           1   1.8107332542373955E-002
 Born           2   3.8520984603532797E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3390514046423716     
 Born           1   1.7413695699428751E-002
 Born           2   3.5923714372602192E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6822607477463496     
 Born           1   1.7413695699413593E-002
 Born           2   3.5923714369654870E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1635553328374066     
 Born           1   1.7413695699426700E-002
 Born           2   3.5923714367922403E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3432099095052219     
 Born           1   1.8107332542372220E-002
 Born           2   3.8520984602787889E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.653240783254027     
 Born           1   1.3259989087119707E-002
 Born           2   2.1544747574014820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7822809029715927     
 Born           1   1.7852130950892081E-002
 Born           2   3.8408999250139903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2773541764099021     
 Born           1   1.7164227089845489E-002
 Born           2   3.5813429203186275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1100814782741826     
 Born           1   1.7164227089831677E-002
 Born           2   3.5813429202089902E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5588295319263157     
 Born           1   1.7164227089845198E-002
 Born           2   3.5813429200980621E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2814759286473285     
 Born           1   1.7852130950893313E-002
 Born           2   3.8408999250085354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2168371905556414     
 Born           1   1.7164227089832382E-002
 Born           2   3.5813429205665804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5588295319239274     
 Born           1   1.7164227089833638E-002
 Born           2   3.5813429202862471E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2169005083237487     
 Born           1   1.7852130950891259E-002
 Born           2   3.8408999249904449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2773541764099590     
 Born           1   1.7164227089845871E-002
 Born           2   3.5813429202719166E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5588295319262460     
 Born           1   1.7164227089833815E-002
 Born           2   3.5813429205306439E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1100814782736095     
 Born           1   1.7164227089840892E-002
 Born           2   3.5813429206949689E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2814759286471606     
 Born           1   1.7852130950889663E-002
 Born           2   3.8408999254695701E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.70670120957664     
 Born           1   1.3259989087119707E-002
 Born           2   2.1544747574014820E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7822809029715927     
 Born           1   1.7852130950892081E-002
 Born           2   3.8408999250139903E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2773541764099021     
 Born           1   1.7164227089845489E-002
 Born           2   3.5813429203186275E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1100814782741826     
 Born           1   1.7164227089831677E-002
 Born           2   3.5813429202089902E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5588295319263157     
 Born           1   1.7164227089845198E-002
 Born           2   3.5813429200980621E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2814759286473285     
 Born           1   1.7852130950893313E-002
 Born           2   3.8408999250085354E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2168371905556414     
 Born           1   1.7164227089832382E-002
 Born           2   3.5813429205665804E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5588295319239274     
 Born           1   1.7164227089833638E-002
 Born           2   3.5813429202862471E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2169005083237487     
 Born           1   1.7852130950891259E-002
 Born           2   3.8408999249904449E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2773541764099590     
 Born           1   1.7164227089845871E-002
 Born           2   3.5813429202719166E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5588295319262460     
 Born           1   1.7164227089833815E-002
 Born           2   3.5813429205306439E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1100814782736095     
 Born           1   1.7164227089840892E-002
 Born           2   3.5813429206949689E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2814759286471606     
 Born           1   1.7852130950889663E-002
 Born           2   3.8408999254695701E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.261751155541013     
 Born           1   1.4203670133808240E-002
 Born           2   2.3248927998797434E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8912607623780229     
 Born           1   1.9192353013432539E-002
 Born           2   4.1569710197621288E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3231441518002596     
 Born           1   1.8449582934579961E-002
 Born           2   3.8757978739291126E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1500994625337384     
 Born           1   1.8449582934563811E-002
 Born           2   3.8757978732774142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6508102069119852     
 Born           1   1.8449582934584076E-002
 Born           2   3.8757978736375239E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3276665648784807     
 Born           1   1.9192353013436778E-002
 Born           2   4.1569710198023818E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2965565629642173     
 Born           1   1.8449582934568918E-002
 Born           2   3.8757978735183490E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6508102069094273     
 Born           1   1.8449582934566736E-002
 Born           2   3.8757978733308573E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2966267079645304     
 Born           1   1.9192353013435363E-002
 Born           2   4.1569710196410749E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3231441518003129     
 Born           1   1.8449582934576672E-002
 Born           2   3.8757978732788346E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6508102069119248     
 Born           1   1.8449582934574368E-002
 Born           2   3.8757978727175878E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1500994625331118     
 Born           1   1.8449582934580759E-002
 Born           2   3.8757978735907399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3276665648783053     
 Born           1   1.9192353013438638E-002
 Born           2   4.1569710196438836E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.58374230800308     
 Born           1   1.4203670133808240E-002
 Born           2   2.3248927998797434E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8912607623780229     
 Born           1   1.9192353013432539E-002
 Born           2   4.1569710197621288E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3231441518002596     
 Born           1   1.8449582934579961E-002
 Born           2   3.8757978739291126E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1500994625337384     
 Born           1   1.8449582934563811E-002
 Born           2   3.8757978732774142E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6508102069119852     
 Born           1   1.8449582934584076E-002
 Born           2   3.8757978736375239E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3276665648784807     
 Born           1   1.9192353013436778E-002
 Born           2   4.1569710198023818E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2965565629642173     
 Born           1   1.8449582934568918E-002
 Born           2   3.8757978735183490E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6508102069094273     
 Born           1   1.8449582934566736E-002
 Born           2   3.8757978733308573E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2966267079645304     
 Born           1   1.9192353013435363E-002
 Born           2   4.1569710196410749E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3231441518003129     
 Born           1   1.8449582934576672E-002
 Born           2   3.8757978732788346E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6508102069119248     
 Born           1   1.8449582934574368E-002
 Born           2   3.8757978727175878E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1500994625331118     
 Born           1   1.8449582934580759E-002
 Born           2   3.8757978735907399E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3276665648783053     
 Born           1   1.9192353013438638E-002
 Born           2   4.1569710196438836E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.718378751996028     
 Born           1   1.5215499664926625E-002
 Born           2   2.5063314445335727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1960084128778430     
 Born           1   2.0638650862143164E-002
 Born           2   4.4958500994359170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3747338321037754     
 Born           1   1.9836923599660161E-002
 Born           2   4.1915264480456925E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1951737034492691     
 Born           1   1.9836923599658086E-002
 Born           2   4.1915264477186876E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7544271163072755     
 Born           1   1.9836923599665903E-002
 Born           2   4.1915264485656501E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3796937025906471     
 Born           1   2.0638650862149218E-002
 Born           2   4.4958500987831961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3863594049737689     
 Born           1   1.9836923599649621E-002
 Born           2   4.1915264481444179E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7544271163045004     
 Born           1   1.9836923599656952E-002
 Born           2   4.1915264472834055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3864369901092384     
 Born           1   2.0638650862145617E-002
 Born           2   4.4958500989953697E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3747338321038272     
 Born           1   1.9836923599665834E-002
 Born           2   4.1915264479087510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7544271163072040     
 Born           1   1.9836923599655370E-002
 Born           2   4.1915264484857600E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1951737034485614     
 Born           1   1.9836923599665063E-002
 Born           2   4.1915264480013574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3796937025904461     
 Born           1   2.0638650862154943E-002
 Born           2   4.4958500984658501E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.45356503284046     
 Born           1   1.5215499664926625E-002
 Born           2   2.5063314445335727E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1960084128778430     
 Born           1   2.0638650862143164E-002
 Born           2   4.4958500994359170E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3747338321037754     
 Born           1   1.9836923599660161E-002
 Born           2   4.1915264480456925E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1951737034492691     
 Born           1   1.9836923599658086E-002
 Born           2   4.1915264477186876E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7544271163072755     
 Born           1   1.9836923599665903E-002
 Born           2   4.1915264485656501E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3796937025906471     
 Born           1   2.0638650862149218E-002
 Born           2   4.4958500987831961E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3863594049737689     
 Born           1   1.9836923599649621E-002
 Born           2   4.1915264481444179E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7544271163045004     
 Born           1   1.9836923599656952E-002
 Born           2   4.1915264472834055E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3864369901092384     
 Born           1   2.0638650862145617E-002
 Born           2   4.4958500989953697E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3747338321038272     
 Born           1   1.9836923599665834E-002
 Born           2   4.1915264479087510E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7544271163072040     
 Born           1   1.9836923599655370E-002
 Born           2   4.1915264484857600E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1951737034485614     
 Born           1   1.9836923599665063E-002
 Born           2   4.1915264480013574E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3796937025904461     
 Born           1   2.0638650862154943E-002
 Born           2   4.4958500984658501E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.936020941311526     
 Born           1   1.6246402265493856E-002
 Born           2   2.6901000389332354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6566250823291639     
 Born           1   2.2123802010203211E-002
 Born           2   4.8419441422223120E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4298326384624782     
 Born           1   2.1261755884189729E-002
 Born           2   4.5140000044827394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2433011783134886     
 Born           1   2.1261755884184112E-002
 Born           2   4.5140000048507237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8650777254319171     
 Born           1   2.1261755884199391E-002
 Born           2   4.5140000040981980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4352453907781455     
 Born           1   2.2123802010209276E-002
 Born           2   4.8419441418907732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4822565789488897     
 Born           1   2.1261755884182876E-002
 Born           2   4.5140000046695806E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8650777254289621     
 Born           1   2.1261755884175140E-002
 Born           2   4.5140000050423775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4823418514265767     
 Born           1   2.2123802010201744E-002
 Born           2   4.8419441426629914E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4298326384625288     
 Born           1   2.1261755884192234E-002
 Born           2   4.5140000045303928E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8650777254318269     
 Born           1   2.1261755884175903E-002
 Born           2   4.5140000047827205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2433011783127130     
 Born           1   2.1261755884189128E-002
 Born           2   4.5140000048539004E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4352453907779423     
 Born           1   2.2123802010205671E-002
 Born           2   4.8419441420728907E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.86317057581823     
 Born           1   1.6246402265493856E-002
 Born           2   2.6901000389332354E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6566250823291639     
 Born           1   2.2123802010203211E-002
 Born           2   4.8419441422223120E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4298326384624782     
 Born           1   2.1261755884189729E-002
 Born           2   4.5140000044827394E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2433011783134886     
 Born           1   2.1261755884184112E-002
 Born           2   4.5140000048507237E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8650777254319171     
 Born           1   2.1261755884199391E-002
 Born           2   4.5140000040981980E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4352453907781455     
 Born           1   2.2123802010209276E-002
 Born           2   4.8419441418907732E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4822565789488897     
 Born           1   2.1261755884182876E-002
 Born           2   4.5140000046695806E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8650777254289621     
 Born           1   2.1261755884175140E-002
 Born           2   4.5140000050423775E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4823418514265767     
 Born           1   2.2123802010201744E-002
 Born           2   4.8419441426629914E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4298326384625288     
 Born           1   2.1261755884192234E-002
 Born           2   4.5140000045303928E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8650777254318269     
 Born           1   2.1261755884175903E-002
 Born           2   4.5140000047827205E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2433011783127130     
 Born           1   2.1261755884189128E-002
 Born           2   4.5140000048539004E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4352453907779423     
 Born           1   2.2123802010205671E-002
 Born           2   4.8419441420728907E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.564058644645172     
 Born           1   1.7209824986983934E-002
 Born           2   2.8610262063737422E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.157372488010633     
 Born           1   2.3524154625652247E-002
 Born           2   5.1668500040373848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4836139881621262     
 Born           1   2.2605406943374300E-002
 Born           2   4.8167498323572200E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2902662785966099     
 Born           1   2.2605406943352047E-002
 Born           2   4.8167498324460216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9730695149446307     
 Born           1   2.2605406943372656E-002
 Born           2   4.8167498324471546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4894557071825518     
 Born           1   2.3524154625645933E-002
 Born           2   5.1668500040923213E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5758479617540671     
 Born           1   2.2605406943357824E-002
 Born           2   4.8167498320294115E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9730695149415203     
 Born           1   2.2605406943355007E-002
 Born           2   4.8167498326408378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5759405012608196     
 Born           1   2.3524154625651068E-002
 Born           2   5.1668500033125156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4836139881621955     
 Born           1   2.2605406943370796E-002
 Born           2   4.8167498328336578E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9730695149445832     
 Born           1   2.2605406943357487E-002
 Born           2   4.8167498322271842E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2902662785957686     
 Born           1   2.2605406943379768E-002
 Born           2   4.8167498322030966E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4894557071823478     
 Born           1   2.3524154625649232E-002
 Born           2   5.1668500041736527E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.58346585884732     
 Born           1   1.7209824986983934E-002
 Born           2   2.8610262063737422E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.157372488010633     
 Born           1   2.3524154625652247E-002
 Born           2   5.1668500040373848E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4836139881621262     
 Born           1   2.2605406943374300E-002
 Born           2   4.8167498323572200E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2902662785966099     
 Born           1   2.2605406943352047E-002
 Born           2   4.8167498324460216E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9730695149446307     
 Born           1   2.2605406943372656E-002
 Born           2   4.8167498324471546E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4894557071825518     
 Born           1   2.3524154625645933E-002
 Born           2   5.1668500040923213E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5758479617540671     
 Born           1   2.2605406943357824E-002
 Born           2   4.8167498320294115E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9730695149415203     
 Born           1   2.2605406943355007E-002
 Born           2   4.8167498326408378E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5759405012608196     
 Born           1   2.3524154625651068E-002
 Born           2   5.1668500033125156E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4836139881621955     
 Born           1   2.2605406943370796E-002
 Born           2   4.8167498328336578E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9730695149445832     
 Born           1   2.2605406943357487E-002
 Born           2   4.8167498322271842E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2902662785957686     
 Born           1   2.2605406943379768E-002
 Born           2   4.8167498322030966E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4894557071823478     
 Born           1   2.3524154625649232E-002
 Born           2   5.1668500041736527E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.861442584745873     
 Born           1   1.7982073452991052E-002
 Born           2   2.9975349936851211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.485840435158821     
 Born           1   2.4657244606259166E-002
 Born           2   5.4288527777283539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5284487896636936     
 Born           1   2.3692728360918354E-002
 Born           2   5.0608981590061790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3294096898311709     
 Born           1   2.3692728360891011E-002
 Born           2   5.0608981603541208E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0630866575656550     
 Born           1   2.3692728360914125E-002
 Born           2   5.0608981602301464E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5346379404099046     
 Born           1   2.4657244606259138E-002
 Born           2   5.4288527781912378E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6538604295447064     
 Born           1   2.3692728360895237E-002
 Born           2   5.0608981602887156E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0630866575623714     
 Born           1   2.3692728360889617E-002
 Born           2   5.0608981598099821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6539588432635570     
 Born           1   2.4657244606262712E-002
 Born           2   5.4288527773682355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5284487896637524     
 Born           1   2.3692728360907744E-002
 Born           2   5.0608981602899862E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0630866575656044     
 Born           1   2.3692728360889110E-002
 Born           2   5.0608981602123695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3294096898302643     
 Born           1   2.3692728360912411E-002
 Born           2   5.0608981593506361E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5346379404097110     
 Born           1   2.4657244606261734E-002
 Born           2   5.4288527773502716E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.65647485148452     
 Born           1   1.7982073452991052E-002
 Born           2   2.9975349936851211E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.485840435158821     
 Born           1   2.4657244606259166E-002
 Born           2   5.4288527777283539E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5284487896636936     
 Born           1   2.3692728360918354E-002
 Born           2   5.0608981590061790E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3294096898311709     
 Born           1   2.3692728360891011E-002
 Born           2   5.0608981603541208E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0630866575656550     
 Born           1   2.3692728360914125E-002
 Born           2   5.0608981602301464E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5346379404099046     
 Born           1   2.4657244606259138E-002
 Born           2   5.4288527781912378E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6538604295447064     
 Born           1   2.3692728360895237E-002
 Born           2   5.0608981602887156E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0630866575623714     
 Born           1   2.3692728360889617E-002
 Born           2   5.0608981598099821E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6539588432635570     
 Born           1   2.4657244606262712E-002
 Born           2   5.4288527773682355E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5284487896637524     
 Born           1   2.3692728360907744E-002
 Born           2   5.0608981602899862E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0630866575656044     
 Born           1   2.3692728360889110E-002
 Born           2   5.0608981602123695E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3294096898302643     
 Born           1   2.3692728360912411E-002
 Born           2   5.0608981593506361E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5346379404097110     
 Born           1   2.4657244606261734E-002
 Born           2   5.4288527773502716E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.723853313531080     
 Born           1   1.8426742966462798E-002
 Born           2   3.0759018790962237E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.365329725343107     
 Born           1   2.5316578888898798E-002
 Born           2   5.5808700941885391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5553306454244680     
 Born           1   2.4325484672954086E-002
 Born           2   5.2025617495271574E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3528729559694797     
 Born           1   2.4325484672935202E-002
 Born           2   5.2025617503114821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1170517880057069     
 Born           1   2.4325484672950832E-002
 Born           2   5.2025617497867757E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5617211511262161     
 Born           1   2.5316578888893985E-002
 Born           2   5.5808700943287210E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7006280035595771     
 Born           1   2.4325484672924877E-002
 Born           2   5.2025617506332747E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1170517880023629     
 Born           1   2.4325484672934126E-002
 Born           2   5.2025617497409133E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7007298136485587     
 Born           1   2.5316578888894388E-002
 Born           2   5.5808700941587398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5553306454245419     
 Born           1   2.4325484672952879E-002
 Born           2   5.2025617496370792E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.1170517880056550     
 Born           1   2.4325484672933873E-002
 Born           2   5.2025617504315677E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3528729559685551     
 Born           1   2.4325484672954371E-002
 Born           2   5.2025617495856230E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5617211511260001     
 Born           1   2.5316578888896303E-002
 Born           2   5.5808700942243564E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.19439989675988     
 Born           1   1.8426742966462798E-002
 Born           2   3.0759018790962237E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.365329725343107     
 Born           1   2.5316578888898798E-002
 Born           2   5.5808700941885391E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5553306454244680     
 Born           1   2.4325484672954086E-002
 Born           2   5.2025617495271574E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3528729559694797     
 Born           1   2.4325484672935202E-002
 Born           2   5.2025617503114821E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.1170517880057069     
 Born           1   2.4325484672950832E-002
 Born           2   5.2025617497867757E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5617211511262161     
 Born           1   2.5316578888893985E-002
 Born           2   5.5808700943287210E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.7006280035595771     
 Born           1   2.4325484672924877E-002
 Born           2   5.2025617506332747E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.1170517880023629     
 Born           1   2.4325484672934126E-002
 Born           2   5.2025617497409133E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.7007298136485587     
 Born           1   2.5316578888894388E-002
 Born           2   5.5808700941587398E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5553306454245419     
 Born           1   2.4325484672952879E-002
 Born           2   5.2025617496370792E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.1170517880056550     
 Born           1   2.4325484672933873E-002
 Born           2   5.2025617504315677E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3528729559685551     
 Born           1   2.4325484672954371E-002
 Born           2   5.2025617495856230E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5617211511260001     
 Born           1   2.5316578888896303E-002
 Born           2   5.5808700942243564E-005
 end RHOVAL
10.11.2023 12:16:16:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:16:16:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71271098
          p =  0.74915120
          d =  9.54778925
          ns   9.54778925
          -------------------
          TOT 11.00626081
   ==========================
      2   s =  0.70974594
          p =  0.70567246
          d =  9.54066398
          ns   9.54066398
          -------------------
          TOT 10.95244574
   ==========================
      3   s =  0.70973849
          p =  0.70566785
          d =  9.54066364
          ns   9.54066364
          -------------------
          TOT 10.95243371
   ==========================
      4   s =  0.70973849
          p =  0.70566785
          d =  9.54066364
          ns   9.54066364
          -------------------
          TOT 10.95243371
   ==========================
      5   s =  0.70973849
          p =  0.70566785
          d =  9.54066364
          ns   9.54066364
          -------------------
          TOT 10.95243371
   ==========================
      6   s =  0.70974594
          p =  0.70567246
          d =  9.54066398
          ns   9.54066398
          -------------------
          TOT 10.95244574
   ==========================
      7   s =  0.70973849
          p =  0.70566785
          d =  9.54066364
          ns   9.54066364
          -------------------
          TOT 10.95243371
   ==========================
      8   s =  0.70973849
          p =  0.70566785
          d =  9.54066364
          ns   9.54066364
          -------------------
          TOT 10.95243371
   ==========================
      9   s =  0.70974594
          p =  0.70567246
          d =  9.54066398
          ns   9.54066398
          -------------------
          TOT 10.95244574
   ==========================
     10   s =  0.70973849
          p =  0.70566785
          d =  9.54066364
          ns   9.54066364
          -------------------
          TOT 10.95243371
   ==========================
     11   s =  0.70973849
          p =  0.70566785
          d =  9.54066364
          ns   9.54066364
          -------------------
          TOT 10.95243371
   ==========================
     12   s =  0.70973849
          p =  0.70566785
          d =  9.54066364
          ns   9.54066364
          -------------------
          TOT 10.95243371
   ==========================
     13   s =  0.70974594
          p =  0.70567246
          d =  9.54066398
          ns   9.54066398
          -------------------
          TOT 10.95244574

############################################

10.11.2023 12:16:16:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:16:16:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:16:16:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:16:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006261
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =     0.006261

  Atom    2 charge in wigner seitz cell =   28.952446
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.047554

  Atom    3 charge in wigner seitz cell =   28.952434
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.047566

  Atom    4 charge in wigner seitz cell =   28.952434
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.047566

  Atom    5 charge in wigner seitz cell =   28.952434
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.047566

  Atom    6 charge in wigner seitz cell =   28.952446
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.047554

  Atom    7 charge in wigner seitz cell =   28.952434
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.047566

  Atom    8 charge in wigner seitz cell =   28.952434
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.047566

  Atom    9 charge in wigner seitz cell =   28.952446
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.047554

  Atom   10 charge in wigner seitz cell =   28.952434
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.047566

  Atom   11 charge in wigner seitz cell =   28.952434
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.047566

  Atom   12 charge in wigner seitz cell =   28.952434
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.047566

  Atom   13 charge in wigner seitz cell =   28.952446
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  19 charge neutrality in unit cell =    -0.047554

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:16:16:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:16:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:16:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:16:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:16:16:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:16:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:16:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:16:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:16:17:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:17:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:17:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:17:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:17:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:17:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  3.4482D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.3087D-02
      rms-error for atom  2 :v+ + v- =  3.2227D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.3254D-02
      rms-error for atom  3 :v+ + v- =  3.2221D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.3256D-02
      rms-error for atom  4 :v+ + v- =  3.2221D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.3256D-02
      rms-error for atom  5 :v+ + v- =  3.2221D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.3256D-02
      rms-error for atom  6 :v+ + v- =  3.2227D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.3254D-02
      rms-error for atom  7 :v+ + v- =  3.2221D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.3256D-02
      rms-error for atom  8 :v+ + v- =  3.2221D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.3256D-02
      rms-error for atom  9 :v+ + v- =  3.2227D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.3254D-02
      rms-error for atom 10 :v+ + v- =  3.2221D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.3256D-02
      rms-error for atom 11 :v+ + v- =  3.2221D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.3256D-02
      rms-error for atom 12 :v+ + v- =  3.2221D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.3256D-02
      rms-error for atom 13 :v+ + v- =  3.2227D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.3254D-02
      ITERATION  19 average rms-error : v+ + v- =  1.3633D-02
10.11.2023 12:16:17:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:17:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   8.3004007634224738E-016
 cutting pot. ispin           1 iatom           1 ilm           3 rms   2.9477040730942933E-016
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.1779262452465693E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   5.8809314405758254E-017
 cutting pot. ispin           1 iatom           1 ilm           6 rms   2.8528278041745214E-016
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.0056940620048459E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   5.3253560039832782E-017
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.6522755010258066E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   8.2983424500464796E-017
 cutting pot. ispin           1 iatom           1 ilm          11 rms   1.8504361987511246E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   6.4421228456487150E-017
 cutting pot. ispin           1 iatom           1 ilm          13 rms   3.6406220497562102E-017
 cutting pot. ispin           1 iatom           1 ilm          14 rms   4.6906925256263153E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   7.7417783845471041E-017
 cutting pot. ispin           1 iatom           1 ilm          16 rms   6.0117730652640249E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.1570412859046537E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   3.0252674075819002E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.6304689260688226E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   1.2080600325007415E-017
 cutting pot. ispin           1 iatom           1 ilm          22 rms   8.5219033518342203E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3185728564126625E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   8.4470595629232336E-018
 cutting pot. ispin           1 iatom           2 ilm           3 rms   1.0099410255137266E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5174560325553595E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.6610089866055659E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2216732058413690E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   7.1900868496852722E-017
 cutting pot. ispin           1 iatom           2 ilm           9 rms   7.4413632269245154E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.1989627368582142E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   7.2736168999020812E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6344492379854047E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   1.0201152346732224E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6344492379838142E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   5.1373094343985768E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.1989627368640287E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7611032142956584E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   5.2551064454049742E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5407068819081357E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.9949164261152982E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   4.3660365036279794E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   2.8828699222128973E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   7.1584938135213701E-018
 cutting pot. ispin           1 iatom           3 ilm           2 rms   1.5521187952878739E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   1.1303000152847831E-017
 cutting pot. ispin           1 iatom           3 ilm           6 rms   1.4415765254216571E-016
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1110836899514178E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5167991948973634E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3878747806930549E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   2.4325944847635993E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   8.0462648578500307E-018
 cutting pot. ispin           1 iatom           3 ilm          12 rms   2.4049700407290465E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7620941189464888E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   3.0020902035718329E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0450963799832356E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7980492016199757E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   1.8656095469081291E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.5186237949106500E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   1.3875721885050159E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   5.6665954886795650E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4473696667000040E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4935898058826097E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4414337983240441E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   2.5083200125524741E-016
 cutting pot. ispin           1 iatom           4 ilm           5 rms   8.4529612507526643E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5167991944779961E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1110836899509147E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   8.3234955017057053E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3878747806947506E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7980492016197583E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   2.3894005650796010E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   3.0020902035711531E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7620941189456789E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   4.3703675950329612E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0450963799883649E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   5.9233361750880109E-017
 cutting pot. ispin           1 iatom           4 ilm          17 rms   2.0140893530861781E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4414337983198613E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   9.0450301839795840E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4473696675941910E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   3.9777811039021284E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4935898058831109E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   9.0181095580370705E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   7.2611252880484942E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   1.9455000697840961E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   1.0771424036573173E-016
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1110836899503113E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5167991948972392E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3878747806928749E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   7.3492104889091213E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   2.5524089236578810E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   7.0851539812695876E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7620941189465257E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   3.0020902035712843E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0450963799832378E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7980492016194910E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   1.2565840323452545E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   1.1445169865184442E-017
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.1501953597814046E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   5.0448726498114570E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4473696666999986E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4935898058825669E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4414337983240059E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   4.1585317627037057E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5174560325550961E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   6.0078987782281684E-018
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2216732058408756E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   1.9399862582790466E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   7.9565090444153096E-017
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.1989627368586777E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   2.6928954310337418E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6344492379854746E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   4.4969547509410102E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6344492379833865E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   7.0340526889739451E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.1989627368636336E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7762989705202596E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   3.2065942118459385E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5407068819080902E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   1.8874421834558250E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   8.5612160609679873E-018
 cutting pot. ispin           1 iatom           6 ilm          23 rms   2.8545326821202435E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.2008655202735657E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   9.2417725125856985E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   3.3424472247017113E-017
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5167991944777739E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1110836899509749E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   7.6636120194652385E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3878747806957914E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7980492016197924E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   3.6138541919652505E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   3.0020902035709672E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7620941189456323E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   2.6843047223187268E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0450963799882018E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   9.8902650368210694E-018
 cutting pot. ispin           1 iatom           7 ilm          17 rms   1.7403580721188589E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4414337983198456E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   6.2295636270952252E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4473696675943916E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   4.2546302463060971E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4935898058833703E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   8.2203991199603078E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   1.2274118604282519E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   5.7061809280768399E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5167991944774361E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1110836899521962E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1608919420173627E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3878747806941011E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7980492016198976E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   3.1156635405608831E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   3.0020902035714236E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7620941189449682E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   2.1570390738291703E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0450963799877789E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   5.5147145829245150E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   2.9270264266964370E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4414337983198038E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   6.5846670292636196E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4473696675943848E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   4.9245913004922371E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4935898058829355E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.2409108435268962E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   1.3192411209663013E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5174560325553628E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   5.1260110257946395E-018
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2216732058411424E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   4.4868933344177629E-017
 cutting pot. ispin           1 iatom           9 ilm           9 rms   6.8180374015621312E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.1989627368584061E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   4.7104986842847634E-018
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6344492379853955E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   1.6749707072182629E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6344492379837762E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   1.3845064143969167E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.1989627368639951E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7688168882058773E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.0536223848428256E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5407068819081352E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   7.8070254297172304E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   3.3558661486590427E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.2450783853430547E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   8.7867685577704820E-018
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.7649061556281296E-016
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.0272417017431682E-017
 cutting pot. ispin           1 iatom          10 ilm           6 rms   1.1251022900007580E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1110836899505070E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5167991948974799E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3878747806940068E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   3.0570118274408512E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   8.8708728661277333E-018
 cutting pot. ispin           1 iatom          10 ilm          12 rms   4.6568829183787542E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7620941189468423E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   3.0020902035718004E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0450963799837251E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7980492016199990E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.6891595710546259E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   1.2069279183934173E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.7875969119084813E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   6.2773609108682433E-018
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4473696667002290E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4935898058828618E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4414337983240392E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   2.0429473849862060E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   6.0321208067313983E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5167991944776725E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1110836899511906E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.1514095570062031E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3878747806937997E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7980492016201437E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   5.3195436098024881E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   3.0020902035717082E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7620941189452935E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   2.6171599987526106E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0450963799877882E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   2.2169955713227587E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.6367530094703449E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4414337983198312E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   8.1538426447490787E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4473696675942330E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   5.5598115419647470E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4935898058828463E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.4714731001286924E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   7.4602269940424904E-016
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.4604742517985520E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   5.4979781926186372E-017
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1110836899494174E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5167991948972940E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3878747806940675E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   7.3959845517936058E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   2.5890029601513427E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   5.7247503431164201E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7620941189468542E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   3.0020902035714632E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0450963799837343E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7980492016195696E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.0995340785233262E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   9.6414070778394106E-018
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.6583296477325039E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   4.5467076361831119E-018
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4473696667001341E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4935898058828702E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4414337983240048E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   4.4154947356103911E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5174560325551053E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.1334422275741533E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2216732058405558E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.2355871039369318E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   1.1802650903686984E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.1989627368587687E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   3.4543392734644430E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6344492379853695E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   5.4068484969825976E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6344492379833989E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   1.2276757057756618E-016
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.1989627368633462E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7857129470173087E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.1192349945955979E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5407068819081008E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.3741435528986766E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   8.6969758631278291E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   4.2094428161069051E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.4248671722575724E-017
10.11.2023 12:16:17:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:17:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:17:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:17:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.69981649 p =  -428.80069470

       valence  contribution :  s =    -0.29155930 p =    -0.20820229
                                d =    -1.85414820
                                ns      0.00107888
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.85334210
                                   band energy per atom :   -2.3528309159

     coulomb  contribution :   0   1423.50266864  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00000029
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.50266835

     ex.-cor. contribution :   0   -130.09516932  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00170553
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09346379

     eff. pot. contribution     :  -2704.02221849
     total double counting contribution                 :  -1410.61301393

   Total contribution of atom  1 = -3309.46635604
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66547852 p =  -428.73110507

       valence  contribution :  s =    -0.27753563 p =    -0.19105648
                                d =    -1.79511188
                                ns      0.00122585
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.65906172
                                   band energy per atom :   -2.2624781377

     coulomb  contribution :   0   1422.79142271  1     -0.00010352
                               2      0.00000398  3     -0.00000119
                               4      0.00000116
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79132315

     ex.-cor. contribution :   0   -130.05811299  1     -0.00007197
                               2     -0.00000550  3     -0.00000078
                               4      0.00180395
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05638729

     eff. pot. contribution     :  -2703.49133932
     total double counting contribution                 :  -1410.75640346

   Total contribution of atom  2 = -3309.41546518
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66548722 p =  -428.73112304

       valence  contribution :  s =    -0.27753109 p =    -0.19105925
                                d =    -1.79512440
                                ns      0.00122575
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.65909925
                                   band energy per atom :   -2.2624889935

     coulomb  contribution :   0   1422.79121689  1     -0.00010350
                               2      0.00000397  3     -0.00000118
                               4      0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79111735

     ex.-cor. contribution :   0   -130.05810507  1     -0.00007193
                               2     -0.00000550  3     -0.00000078
                               4      0.00180376
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05637952

     eff. pot. contribution     :  -2703.49108867
     total double counting contribution                 :  -1410.75635083

   Total contribution of atom  3 = -3309.41545009
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66548722 p =  -428.73112304

       valence  contribution :  s =    -0.27753109 p =    -0.19105925
                                d =    -1.79512440
                                ns      0.00122575
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.65909925
                                   band energy per atom :   -2.2624889935

     coulomb  contribution :   0   1422.79121689  1     -0.00010350
                               2      0.00000397  3     -0.00000118
                               4      0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79111735

     ex.-cor. contribution :   0   -130.05810507  1     -0.00007193
                               2     -0.00000550  3     -0.00000078
                               4      0.00180376
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05637952

     eff. pot. contribution     :  -2703.49108867
     total double counting contribution                 :  -1410.75635083

   Total contribution of atom  4 = -3309.41545009
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66548722 p =  -428.73112304

       valence  contribution :  s =    -0.27753109 p =    -0.19105925
                                d =    -1.79512440
                                ns      0.00122575
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.65909925
                                   band energy per atom :   -2.2624889935

     coulomb  contribution :   0   1422.79121689  1     -0.00010350
                               2      0.00000397  3     -0.00000118
                               4      0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79111735

     ex.-cor. contribution :   0   -130.05810507  1     -0.00007193
                               2     -0.00000550  3     -0.00000078
                               4      0.00180376
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05637952

     eff. pot. contribution     :  -2703.49108867
     total double counting contribution                 :  -1410.75635083

   Total contribution of atom  5 = -3309.41545009
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66547852 p =  -428.73110507

       valence  contribution :  s =    -0.27753563 p =    -0.19105648
                                d =    -1.79511188
                                ns      0.00122585
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.65906172
                                   band energy per atom :   -2.2624781377

     coulomb  contribution :   0   1422.79142271  1     -0.00010352
                               2      0.00000398  3     -0.00000119
                               4      0.00000116
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79132315

     ex.-cor. contribution :   0   -130.05811299  1     -0.00007197
                               2     -0.00000550  3     -0.00000078
                               4      0.00180395
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05638729

     eff. pot. contribution     :  -2703.49133932
     total double counting contribution                 :  -1410.75640346

   Total contribution of atom  6 = -3309.41546518
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66548722 p =  -428.73112304

       valence  contribution :  s =    -0.27753109 p =    -0.19105925
                                d =    -1.79512440
                                ns      0.00122575
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.65909925
                                   band energy per atom :   -2.2624889935

     coulomb  contribution :   0   1422.79121689  1     -0.00010350
                               2      0.00000397  3     -0.00000118
                               4      0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79111735

     ex.-cor. contribution :   0   -130.05810507  1     -0.00007193
                               2     -0.00000550  3     -0.00000078
                               4      0.00180376
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05637952

     eff. pot. contribution     :  -2703.49108867
     total double counting contribution                 :  -1410.75635083

   Total contribution of atom  7 = -3309.41545009
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66548722 p =  -428.73112304

       valence  contribution :  s =    -0.27753109 p =    -0.19105925
                                d =    -1.79512440
                                ns      0.00122575
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.65909925
                                   band energy per atom :   -2.2624889935

     coulomb  contribution :   0   1422.79121689  1     -0.00010350
                               2      0.00000397  3     -0.00000118
                               4      0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79111735

     ex.-cor. contribution :   0   -130.05810507  1     -0.00007193
                               2     -0.00000550  3     -0.00000078
                               4      0.00180376
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05637952

     eff. pot. contribution     :  -2703.49108867
     total double counting contribution                 :  -1410.75635083

   Total contribution of atom  8 = -3309.41545009
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66547852 p =  -428.73110507

       valence  contribution :  s =    -0.27753563 p =    -0.19105648
                                d =    -1.79511188
                                ns      0.00122585
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.65906172
                                   band energy per atom :   -2.2624781377

     coulomb  contribution :   0   1422.79142271  1     -0.00010352
                               2      0.00000398  3     -0.00000119
                               4      0.00000116
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79132315

     ex.-cor. contribution :   0   -130.05811299  1     -0.00007197
                               2     -0.00000550  3     -0.00000078
                               4      0.00180395
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05638729

     eff. pot. contribution     :  -2703.49133932
     total double counting contribution                 :  -1410.75640346

   Total contribution of atom  9 = -3309.41546518
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66548722 p =  -428.73112304

       valence  contribution :  s =    -0.27753109 p =    -0.19105925
                                d =    -1.79512440
                                ns      0.00122575
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.65909925
                                   band energy per atom :   -2.2624889935

     coulomb  contribution :   0   1422.79121689  1     -0.00010350
                               2      0.00000397  3     -0.00000118
                               4      0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79111735

     ex.-cor. contribution :   0   -130.05810507  1     -0.00007193
                               2     -0.00000550  3     -0.00000078
                               4      0.00180376
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05637952

     eff. pot. contribution     :  -2703.49108867
     total double counting contribution                 :  -1410.75635083

   Total contribution of atom 10 = -3309.41545009
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66548722 p =  -428.73112304

       valence  contribution :  s =    -0.27753109 p =    -0.19105925
                                d =    -1.79512440
                                ns      0.00122575
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.65909925
                                   band energy per atom :   -2.2624889935

     coulomb  contribution :   0   1422.79121689  1     -0.00010350
                               2      0.00000397  3     -0.00000118
                               4      0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79111735

     ex.-cor. contribution :   0   -130.05810507  1     -0.00007193
                               2     -0.00000550  3     -0.00000078
                               4      0.00180376
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05637952

     eff. pot. contribution     :  -2703.49108867
     total double counting contribution                 :  -1410.75635083

   Total contribution of atom 11 = -3309.41545009
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66548722 p =  -428.73112304

       valence  contribution :  s =    -0.27753109 p =    -0.19105925
                                d =    -1.79512440
                                ns      0.00122575
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.65909925
                                   band energy per atom :   -2.2624889935

     coulomb  contribution :   0   1422.79121689  1     -0.00010350
                               2      0.00000397  3     -0.00000118
                               4      0.00000117
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79111735

     ex.-cor. contribution :   0   -130.05810507  1     -0.00007193
                               2     -0.00000550  3     -0.00000078
                               4      0.00180376
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05637952

     eff. pot. contribution     :  -2703.49108867
     total double counting contribution                 :  -1410.75635083

   Total contribution of atom 12 = -3309.41545009
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.66547852 p =  -428.73110507

       valence  contribution :  s =    -0.27753563 p =    -0.19105648
                                d =    -1.79511188
                                ns      0.00122585
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.65906172
                                   band energy per atom :   -2.2624781377

     coulomb  contribution :   0   1422.79142271  1     -0.00010352
                               2      0.00000398  3     -0.00000119
                               4      0.00000116
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.79132315

     ex.-cor. contribution :   0   -130.05811299  1     -0.00007197
                               2     -0.00000550  3     -0.00000078
                               4      0.00180395
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05638729

     eff. pot. contribution     :  -2703.49133932
     total double counting contribution                 :  -1410.75640346

   Total contribution of atom 13 = -3309.41546518
                                   sum of band energies :  -29.5026554146
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45181746
                                eV  :  -585354.87493801
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:16:17:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
  Iteration Number           20
10.11.2023 12:16:17:  >>>>>>>>>>>>>>>>>>>>>  energyloop >>>>>>>>>>>>>>>>>>>>> 
 ###################################
 ###  mpi_energy distribution    ###
 ###################################
 number of threads       :           1
 number of energy points :          43
 Distribution to threads:
 Thread   0 IE=   1..  43 Total:   43
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 exiting interpolecell
 [energyloop] Energy ie=           1
 call CALCTMAT
 Born           0   1062.1055930248028     
 Born           1   1.6677808979178577E-002
 Born           2   1.9948931497846386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3068105670167034     
 Born           1   2.1250240675168154E-002
 Born           2   3.3099725778137306E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7708425288374610     
 Born           1   2.0534854214481632E-002
 Born           2   3.1040316084139739E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7707118246359728     
 Born           1   2.0534854214489404E-002
 Born           2   3.1040316062327956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5403587459618553     
 Born           1   2.0534854214495791E-002
 Born           2   3.1040316051708392E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7708151385517192     
 Born           1   2.1250240675179534E-002
 Born           2   3.3099725776452740E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5415269694499170     
 Born           1   2.0534854214454046E-002
 Born           2   3.1040316079683614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5413962652484443     
 Born           1   2.0534854214488051E-002
 Born           2   3.1040316051226539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5415269631869624     
 Born           1   2.1250240675163380E-002
 Born           2   3.3099725780985885E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7708425288374272     
 Born           1   2.0534854214503392E-002
 Born           2   3.1040316060754419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5403587459617398     
 Born           1   2.0534854214449349E-002
 Born           2   3.1040316080086700E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7707118246363001     
 Born           1   2.0534854214468518E-002
 Born           2   3.1040316083492741E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7708151385516029     
 Born           1   2.1250240675187392E-002
 Born           2   3.3099725776249168E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1113.0244661280624     
 Born           1   1.6677808979178577E-002
 Born           2   1.9948931497846386E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7145275597649654     
 Born           1   2.1250240675168154E-002
 Born           2   3.3099725778137306E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7708425288374610     
 Born           1   2.0534854214481632E-002
 Born           2   3.1040316084139739E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7707118246359728     
 Born           1   2.0534854214489404E-002
 Born           2   3.1040316062327956E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5403587459618553     
 Born           1   2.0534854214495791E-002
 Born           2   3.1040316051708392E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7708151385517192     
 Born           1   2.1250240675179534E-002
 Born           2   3.3099725776452740E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5415269694499170     
 Born           1   2.0534854214454046E-002
 Born           2   3.1040316079683614E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5413962652484443     
 Born           1   2.0534854214488051E-002
 Born           2   3.1040316051226539E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5415269631869624     
 Born           1   2.1250240675163380E-002
 Born           2   3.3099725780985885E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7708425288374272     
 Born           1   2.0534854214503392E-002
 Born           2   3.1040316060754419E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5403587459617398     
 Born           1   2.0534854214449349E-002
 Born           2   3.1040316080086700E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7707118246363001     
 Born           1   2.0534854214468518E-002
 Born           2   3.1040316083492741E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7708151385516029     
 Born           1   2.1250240675187392E-002
 Born           2   3.3099725776249168E-005
 end RHOVAL
 [energyloop] Energy ie=           2
 call CALCTMAT
 Born           0   66.312005988405971     
 Born           1   1.6523655819019076E-002
 Born           2   1.9732038652136528E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2357978868834962     
 Born           1   2.1055792228626181E-002
 Born           2   3.2747399282835016E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7642539133666277     
 Born           1   2.0347203685949247E-002
 Born           2   3.0709820380667879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7641234275083857     
 Born           1   2.0347203685948331E-002
 Born           2   3.0709820392394969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5271844803778372     
 Born           1   2.0347203685961913E-002
 Born           2   3.0709820391290397E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7642266055076674     
 Born           1   2.1055792228635465E-002
 Born           2   3.2747399281711084E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5283500392369058     
 Born           1   2.0347203685938394E-002
 Born           2   3.0709820407005433E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5282195533748091     
 Born           1   2.0347203685947730E-002
 Born           2   3.0709820391902023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5283500329984214     
 Born           1   2.1055792228632460E-002
 Born           2   3.2747399289846097E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7642539133665922     
 Born           1   2.0347203685956747E-002
 Born           2   3.0709820390867436E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5271844803777181     
 Born           1   2.0347203685940094E-002
 Born           2   3.0709820412568149E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7641234275087165     
 Born           1   2.0347203685943581E-002
 Born           2   3.0709820396362281E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7642266055075502     
 Born           1   2.1055792228612289E-002
 Born           2   3.2747399289968931E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1108.9859445799368     
 Born           1   1.6523655819019076E-002
 Born           2   1.9732038652136528E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6398472725236637     
 Born           1   2.1055792228626181E-002
 Born           2   3.2747399282835016E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7642539133666277     
 Born           1   2.0347203685949247E-002
 Born           2   3.0709820380667879E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7641234275083857     
 Born           1   2.0347203685948331E-002
 Born           2   3.0709820392394969E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5271844803778372     
 Born           1   2.0347203685961913E-002
 Born           2   3.0709820391290397E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7642266055076674     
 Born           1   2.1055792228635465E-002
 Born           2   3.2747399281711084E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5283500392369058     
 Born           1   2.0347203685938394E-002
 Born           2   3.0709820407005433E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5282195533748091     
 Born           1   2.0347203685947730E-002
 Born           2   3.0709820391902023E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5283500329984214     
 Born           1   2.1055792228632460E-002
 Born           2   3.2747399289846097E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7642539133665922     
 Born           1   2.0347203685956747E-002
 Born           2   3.0709820390867436E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5271844803777181     
 Born           1   2.0347203685940094E-002
 Born           2   3.0709820412568149E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7641234275087165     
 Born           1   2.0347203685943581E-002
 Born           2   3.0709820396362281E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7642266055075502     
 Born           1   2.1055792228612289E-002
 Born           2   3.2747399289968931E-005
 end RHOVAL
 [energyloop] Energy ie=           3
 call CALCTMAT
 Born           0   66.971319193350510     
 Born           1   1.6202987566550080E-002
 Born           2   1.9292892610086045E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0891297063296141     
 Born           1   2.0649760231700332E-002
 Born           2   3.2025668070044068E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7510716382695666     
 Born           1   1.9955516438149752E-002
 Born           2   3.0033534087304851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7509415855498474     
 Born           1   1.9955516438130698E-002
 Born           2   3.0033534091390606E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5008258461985564     
 Born           1   1.9955516438137269E-002
 Born           2   3.0033534093203398E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7510444909101972     
 Born           1   2.0649760231705255E-002
 Born           2   3.2025668067534614E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5019860825927394     
 Born           1   1.9955516438136336E-002
 Born           2   3.0033534088250583E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5018560298605657     
 Born           1   1.9955516438122177E-002
 Born           2   3.0033534093343291E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5019860764043953     
 Born           1   2.0649760231712531E-002
 Born           2   3.2025668066651254E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7510716382695311     
 Born           1   1.9955516438150869E-002
 Born           2   3.0033534078473204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5008258461984409     
 Born           1   1.9955516438130629E-002
 Born           2   3.0033534085163040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7509415855501786     
 Born           1   1.9955516438142598E-002
 Born           2   3.0033534087676102E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7510444909100764     
 Born           1   2.0649760231691322E-002
 Born           2   3.2025668079388698E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1100.3922671500793     
 Born           1   1.6202987566550080E-002
 Born           2   1.9292892610086045E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4857281405064011     
 Born           1   2.0649760231700332E-002
 Born           2   3.2025668070044068E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7510716382695666     
 Born           1   1.9955516438149752E-002
 Born           2   3.0033534087304851E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7509415855498474     
 Born           1   1.9955516438130698E-002
 Born           2   3.0033534091390606E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5008258461985564     
 Born           1   1.9955516438137269E-002
 Born           2   3.0033534093203398E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7510444909101972     
 Born           1   2.0649760231705255E-002
 Born           2   3.2025668067534614E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.5019860825927394     
 Born           1   1.9955516438136336E-002
 Born           2   3.0033534088250583E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5018560298605657     
 Born           1   1.9955516438122177E-002
 Born           2   3.0033534093343291E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.5019860764043953     
 Born           1   2.0649760231712531E-002
 Born           2   3.2025668066651254E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7510716382695311     
 Born           1   1.9955516438150869E-002
 Born           2   3.0033534078473204E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5008258461984409     
 Born           1   1.9955516438130629E-002
 Born           2   3.0033534085163040E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7509415855501786     
 Born           1   1.9955516438142598E-002
 Born           2   3.0033534087676102E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7510444909100764     
 Born           1   2.0649760231691322E-002
 Born           2   3.2025668079388698E-005
 end RHOVAL
 [energyloop] Energy ie=           4
 call CALCTMAT
 Born           0   18.764493161056379     
 Born           1   1.6088245011339521E-002
 Born           2   1.9139947672770760E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0390697598544740     
 Born           1   2.0504519833773830E-002
 Born           2   3.1774621564374946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7445139646360373     
 Born           1   1.9815367014559045E-002
 Born           2   2.9798227751531676E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7443840754712134     
 Born           1   1.9815367014550132E-002
 Born           2   2.9798227717216301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4877133888498726     
 Born           1   1.9815367014549622E-002
 Born           2   2.9798227737160864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7444869636217084     
 Born           1   2.0504519833770853E-002
 Born           2   3.1774621573112145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4888710451784313     
 Born           1   1.9815367014557900E-002
 Born           2   2.9798227731741652E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4887411559977908     
 Born           1   1.9815367014555475E-002
 Born           2   2.9798227730430056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4888710390223254     
 Born           1   2.0504519833760362E-002
 Born           2   3.1774621583928450E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7445139646360022     
 Born           1   1.9815367014566664E-002
 Born           2   2.9798227693107399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4877133888497456     
 Born           1   1.9815367014553102E-002
 Born           2   2.9798227732980787E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7443840754715390     
 Born           1   1.9815367014551954E-002
 Born           2   2.9798227753740141E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7444869636215903     
 Born           1   2.0504519833775540E-002
 Born           2   3.1774621561668865E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1096.5656603368946     
 Born           1   1.6088245011339521E-002
 Born           2   1.9139947672770760E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4328646748669600     
 Born           1   2.0504519833773830E-002
 Born           2   3.1774621564374946E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7445139646360373     
 Born           1   1.9815367014559045E-002
 Born           2   2.9798227751531676E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7443840754712134     
 Born           1   1.9815367014550132E-002
 Born           2   2.9798227717216301E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4877133888498726     
 Born           1   1.9815367014549622E-002
 Born           2   2.9798227737160864E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7444869636217084     
 Born           1   2.0504519833770853E-002
 Born           2   3.1774621573112145E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4888710451784313     
 Born           1   1.9815367014557900E-002
 Born           2   2.9798227731741652E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4887411559977908     
 Born           1   1.9815367014555475E-002
 Born           2   2.9798227730430056E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4888710390223254     
 Born           1   2.0504519833760362E-002
 Born           2   3.1774621583928450E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7445139646360022     
 Born           1   1.9815367014566664E-002
 Born           2   2.9798227693107399E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4877133888497456     
 Born           1   1.9815367014553102E-002
 Born           2   2.9798227732980787E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7443840754715390     
 Born           1   1.9815367014551954E-002
 Born           2   2.9798227753740141E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7444869636215903     
 Born           1   2.0504519833775540E-002
 Born           2   3.1774621561668865E-005
 end RHOVAL
 [energyloop] Energy ie=           5
 call CALCTMAT
 Born           0   2.7445139646358845     
 Born           1   1.6108786257756944E-002
 Born           2   1.9182753955911216E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0530743574674934     
 Born           1   2.0531730201266429E-002
 Born           2   3.1850182984192843E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7363461599908887     
 Born           1   1.9841377778891719E-002
 Born           2   2.9868463736997847E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7362163256211987     
 Born           1   1.9841377778870774E-002
 Born           2   2.9868463758476085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4713812392825254     
 Born           1   1.9841377778888225E-002
 Born           2   2.9868463739873958E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7363195381178644     
 Born           1   2.0531730201270866E-002
 Born           2   3.1850182975254795E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4725358697659834     
 Born           1   1.9841377778879316E-002
 Born           2   2.9868463735996278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4724060353805299     
 Born           1   1.9841377778882091E-002
 Born           2   2.9868463736732492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4725358636687602     
 Born           1   2.0531730201272014E-002
 Born           2   3.1850182976393431E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7363461599908523     
 Born           1   1.9841377778862405E-002
 Born           2   2.9868463765024894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4713812392824126     
 Born           1   1.9841377778863679E-002
 Born           2   2.9868463735120002E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7362163256215242     
 Born           1   1.9841377778899601E-002
 Born           2   2.9868463728756657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7363195381177516     
 Born           1   2.0531730201261294E-002
 Born           2   3.1850182985450660E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1093.7932909853303     
 Born           1   1.6108786257756944E-002
 Born           2   1.9182753955911216E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4462738496803240     
 Born           1   2.0531730201266429E-002
 Born           2   3.1850182984192843E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7363461599908887     
 Born           1   1.9841377778891719E-002
 Born           2   2.9868463736997847E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7362163256211987     
 Born           1   1.9841377778870774E-002
 Born           2   2.9868463758476085E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4713812392825254     
 Born           1   1.9841377778888225E-002
 Born           2   2.9868463739873958E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7363195381178644     
 Born           1   2.0531730201270866E-002
 Born           2   3.1850182975254795E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4725358697659834     
 Born           1   1.9841377778879316E-002
 Born           2   2.9868463735996278E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4724060353805299     
 Born           1   1.9841377778882091E-002
 Born           2   2.9868463736732492E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4725358636687602     
 Born           1   2.0531730201272014E-002
 Born           2   3.1850182976393431E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7363461599908523     
 Born           1   1.9841377778862405E-002
 Born           2   2.9868463765024894E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4713812392824126     
 Born           1   1.9841377778863679E-002
 Born           2   2.9868463735120002E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7362163256215242     
 Born           1   1.9841377778899601E-002
 Born           2   2.9868463728756657E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7363195381177516     
 Born           1   2.0531730201261294E-002
 Born           2   3.1850182985450660E-005
 end RHOVAL
 [energyloop] Energy ie=           6
 call CALCTMAT
 Born           0   3.8940461117278775     
 Born           1   1.6146689613259047E-002
 Born           2   1.9261050738414772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0786781435547894     
 Born           1   2.0581891739370296E-002
 Born           2   3.1988278868891445E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7218249111519062     
 Born           1   1.9889338316452947E-002
 Born           2   2.9996838995754465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7216951761936308     
 Born           1   1.9889338316436508E-002
 Born           2   2.9996839006377007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4423448956241725     
 Born           1   1.9889338316438548E-002
 Born           2   2.9996839011463368E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7217989618255629     
 Born           1   2.0581891739382453E-002
 Born           2   3.1988278858858232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4434941439422362     
 Born           1   1.9889338316445002E-002
 Born           2   2.9996838996327310E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4433644089682831     
 Born           1   1.9889338316428515E-002
 Born           2   2.9996839010432506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4434941379494148     
 Born           1   2.0581891739393586E-002
 Born           2   3.1988278847524972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7218249111518702     
 Born           1   1.9889338316468535E-002
 Born           2   2.9996839006095893E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4423448956240543     
 Born           1   1.9889338316446414E-002
 Born           2   2.9996839002610539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7216951761939545     
 Born           1   1.9889338316450483E-002
 Born           2   2.9996838994774587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7217989618254421     
 Born           1   2.0581891739365907E-002
 Born           2   3.1988278860472541E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1088.8795153001042     
 Born           1   1.6146689613259047E-002
 Born           2   1.9261050738414772E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.4708082487690746     
 Born           1   2.0581891739370296E-002
 Born           2   3.1988278868891445E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7218249111519062     
 Born           1   1.9889338316452947E-002
 Born           2   2.9996838995754465E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7216951761936308     
 Born           1   1.9889338316436508E-002
 Born           2   2.9996839006377007E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4423448956241725     
 Born           1   1.9889338316438548E-002
 Born           2   2.9996839011463368E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7217989618255629     
 Born           1   2.0581891739382453E-002
 Born           2   3.1988278858858232E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4434941439422362     
 Born           1   1.9889338316445002E-002
 Born           2   2.9996838996327310E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4433644089682831     
 Born           1   1.9889338316428515E-002
 Born           2   2.9996839010432506E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4434941379494148     
 Born           1   2.0581891739393586E-002
 Born           2   3.1988278847524972E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7218249111518702     
 Born           1   1.9889338316468535E-002
 Born           2   2.9996839006095893E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4423448956240543     
 Born           1   1.9889338316446414E-002
 Born           2   2.9996839002610539E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7216951761939545     
 Born           1   1.9889338316450483E-002
 Born           2   2.9996838994774587E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7217989618254421     
 Born           1   2.0581891739365907E-002
 Born           2   3.1988278860472541E-005
 end RHOVAL
 [energyloop] Energy ie=           7
 call CALCTMAT
 Born           0   6.7210175441784887     
 Born           1   1.6203596748877832E-002
 Born           2   1.9377078822039137E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1165945068555976     
 Born           1   2.0657097027290950E-002
 Born           2   3.2192670611934472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7012381072342166     
 Born           1   1.9961266780845078E-002
 Born           2   3.0186870465498678E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7011085175512450     
 Born           1   1.9961266780837650E-002
 Born           2   3.0186870455998278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4011800191168104     
 Born           1   1.9961266780851940E-002
 Born           2   3.0186870461442203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7012131080878601     
 Born           1   2.0657097027284139E-002
 Born           2   3.2192670625429456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4023216314154920     
 Born           1   1.9961266780853974E-002
 Born           2   3.0186870452995980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4021920417169653     
 Born           1   1.9961266780833552E-002
 Born           2   3.0186870464790209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4023216255700719     
 Born           1   2.0657097027269734E-002
 Born           2   3.2192670619226098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7012381072341811     
 Born           1   1.9961266780847534E-002
 Born           2   3.0186870466562321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4011800191166941     
 Born           1   1.9961266780854192E-002
 Born           2   3.0186870464298083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7011085175515612     
 Born           1   1.9961266780838278E-002
 Born           2   3.0186870466954822E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7012131080877446     
 Born           1   2.0657097027276819E-002
 Born           2   3.2192670618876389E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1081.9477313335167     
 Born           1   1.6203596748877832E-002
 Born           2   1.9377078822039137E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5071828871311181     
 Born           1   2.0657097027290950E-002
 Born           2   3.2192670611934472E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7012381072342166     
 Born           1   1.9961266780845078E-002
 Born           2   3.0186870465498678E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.7011085175512450     
 Born           1   1.9961266780837650E-002
 Born           2   3.0186870455998278E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4011800191168104     
 Born           1   1.9961266780851940E-002
 Born           2   3.0186870461442203E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7012131080878601     
 Born           1   2.0657097027284139E-002
 Born           2   3.2192670625429456E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.4023216314154920     
 Born           1   1.9961266780853974E-002
 Born           2   3.0186870452995980E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4021920417169653     
 Born           1   1.9961266780833552E-002
 Born           2   3.0186870464790209E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.4023216255700719     
 Born           1   2.0657097027269734E-002
 Born           2   3.2192670619226098E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7012381072341811     
 Born           1   1.9961266780847534E-002
 Born           2   3.0186870466562321E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4011800191166941     
 Born           1   1.9961266780854192E-002
 Born           2   3.0186870464298083E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.7011085175515612     
 Born           1   1.9961266780838278E-002
 Born           2   3.0186870466954822E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7012131080877446     
 Born           1   2.0657097027276819E-002
 Born           2   3.2192670618876389E-005
 end RHOVAL
 [energyloop] Energy ie=           8
 call CALCTMAT
 Born           0   9.4402147472828162     
 Born           1   1.6281887385072243E-002
 Born           2   1.9534100360694005E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1678625653755086     
 Born           1   2.0760379830559481E-002
 Born           2   3.2468836074215626E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6749931071105983     
 Born           1   2.0060088824009843E-002
 Born           2   3.0443679432549725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6748637099354706     
 Born           1   2.0060088824001999E-002
 Born           2   3.0443679429532387E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3487011613677424     
 Born           1   2.0060088824012778E-002
 Born           2   3.0443679420506875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6749693137743416     
 Born           1   2.0760379830562569E-002
 Born           2   3.2468836063264879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3498330293002807     
 Born           1   2.0060088824008573E-002
 Born           2   3.0443679430717399E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3497036321097511     
 Born           1   2.0060088823999109E-002
 Born           2   3.0443679430840775E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3498330236417404     
 Born           1   2.0760379830558159E-002
 Born           2   3.2468836073794007E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6749931071105681     
 Born           1   2.0060088824033005E-002
 Born           2   3.0443679430097334E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3487011613676243     
 Born           1   2.0060088823994789E-002
 Born           2   3.0443679430939051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6748637099357846     
 Born           1   2.0060088824006509E-002
 Born           2   3.0443679436802931E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6749693137742274     
 Born           1   2.0760379830564116E-002
 Born           2   3.2468836052645315E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1073.1728792720860     
 Born           1   1.6281887385072243E-002
 Born           2   1.9534100360694005E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.5564365692815318     
 Born           1   2.0760379830559481E-002
 Born           2   3.2468836074215626E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6749931071105983     
 Born           1   2.0060088824009843E-002
 Born           2   3.0443679432549725E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6748637099354706     
 Born           1   2.0060088824001999E-002
 Born           2   3.0443679429532387E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3487011613677424     
 Born           1   2.0060088824012778E-002
 Born           2   3.0443679420506875E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6749693137743416     
 Born           1   2.0760379830562569E-002
 Born           2   3.2468836063264879E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.3498330293002807     
 Born           1   2.0060088824008573E-002
 Born           2   3.0443679430717399E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3497036321097511     
 Born           1   2.0060088823999109E-002
 Born           2   3.0443679430840775E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.3498330236417404     
 Born           1   2.0760379830558159E-002
 Born           2   3.2468836073794007E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6749931071105681     
 Born           1   2.0060088824033005E-002
 Born           2   3.0443679430097334E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3487011613676243     
 Born           1   2.0060088823994789E-002
 Born           2   3.0443679430939051E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6748637099357846     
 Born           1   2.0060088824006509E-002
 Born           2   3.0443679436802931E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6749693137742274     
 Born           1   2.0760379830564116E-002
 Born           2   3.2468836052645315E-005
 end RHOVAL
 [energyloop] Energy ie=           9
 call CALCTMAT
 Born           0   11.930888745966808     
 Born           1   1.6384729967387490E-002
 Born           2   1.9736462529395568E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2338643251105594     
 Born           1   2.0895749370612050E-002
 Born           2   3.2824082103747144E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6435999624599060     
 Born           1   2.0189670202260000E-002
 Born           2   3.0774096249388458E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6434708061811572     
 Born           1   2.0189670202251667E-002
 Born           2   3.0774096253264542E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2859282168607802     
 Born           1   2.0189670202264857E-002
 Born           2   3.0774096245535664E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6435776034449323     
 Born           1   2.0895749370614322E-002
 Born           2   3.2824082100910437E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2870484149956880     
 Born           1   2.0189670202234812E-002
 Born           2   3.0774096247694446E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2869192587017233     
 Born           1   2.0189670202256670E-002
 Born           2   3.0774096248885768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2870484095591754     
 Born           1   2.0895749370625955E-002
 Born           2   3.2824082117860190E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6435999624598723     
 Born           1   2.0189670202282149E-002
 Born           2   3.0774096249257405E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2859282168606665     
 Born           1   2.0189670202234330E-002
 Born           2   3.0774096256439919E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6434708061814591     
 Born           1   2.0189670202243732E-002
 Born           2   3.0774096249871829E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6435776034448151     
 Born           1   2.0895749370631423E-002
 Born           2   3.2824082111727522E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1062.7755165002363     
 Born           1   1.6384729967387490E-002
 Born           2   1.9736462529395568E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6199451359435750     
 Born           1   2.0895749370612050E-002
 Born           2   3.2824082103747144E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6435999624599060     
 Born           1   2.0189670202260000E-002
 Born           2   3.0774096249388458E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6434708061811572     
 Born           1   2.0189670202251667E-002
 Born           2   3.0774096253264542E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2859282168607802     
 Born           1   2.0189670202264857E-002
 Born           2   3.0774096245535664E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6435776034449323     
 Born           1   2.0895749370614322E-002
 Born           2   3.2824082100910437E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2870484149956880     
 Born           1   2.0189670202234812E-002
 Born           2   3.0774096247694446E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2869192587017233     
 Born           1   2.0189670202256670E-002
 Born           2   3.0774096248885768E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2870484095591754     
 Born           1   2.0895749370625955E-002
 Born           2   3.2824082117860190E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6435999624598723     
 Born           1   2.0189670202282149E-002
 Born           2   3.0774096249257405E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2859282168606665     
 Born           1   2.0189670202234330E-002
 Born           2   3.0774096256439919E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6434708061814591     
 Born           1   2.0189670202243732E-002
 Born           2   3.0774096249871829E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6435776034448151     
 Born           1   2.0895749370631423E-002
 Born           2   3.2824082111727522E-005
 end RHOVAL
 [energyloop] Energy ie=          10
 call CALCTMAT
 Born           0   14.140119820092906     
 Born           1   1.6516035564967162E-002
 Born           2   1.9989660913333645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3163319837855045     
 Born           1   2.1068220696502105E-002
 Born           2   3.3267657630908692E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6076520074690381     
 Born           1   2.0354845566180533E-002
 Born           2   3.1186764746725116E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6075231411055300     
 Born           1   2.0354845566159210E-002
 Born           2   3.1186764749553718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2140476098693522     
 Born           1   2.0354845566186035E-002
 Born           2   3.1186764755964965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6076312802577872     
 Born           1   2.1068220696502171E-002
 Born           2   3.3267657622233130E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2151544264820489     
 Born           1   2.0354845566182264E-002
 Born           2   3.1186764741291969E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2150255601035260     
 Born           1   2.0354845566161180E-002
 Born           2   3.1186764763027742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2151544212977621     
 Born           1   2.1068220696498208E-002
 Born           2   3.3267657628029044E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6076520074690066     
 Born           1   2.0354845566179634E-002
 Born           2   3.1186764752111880E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2140476098692439     
 Born           1   2.0354845566174330E-002
 Born           2   3.1186764748562270E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6075231411058213     
 Born           1   2.0354845566181994E-002
 Born           2   3.1186764743392062E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6076312802576727     
 Born           1   2.1068220696494926E-002
 Born           2   3.3267657638768229E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1051.0153235340147     
 Born           1   1.6516035564967162E-002
 Born           2   1.9989660913333645E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6994230404001183     
 Born           1   2.1068220696502105E-002
 Born           2   3.3267657630908692E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6076520074690381     
 Born           1   2.0354845566180533E-002
 Born           2   3.1186764746725116E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.6075231411055300     
 Born           1   2.0354845566159210E-002
 Born           2   3.1186764749553718E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2140476098693522     
 Born           1   2.0354845566186035E-002
 Born           2   3.1186764755964965E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6076312802577872     
 Born           1   2.1068220696502171E-002
 Born           2   3.3267657622233130E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.2151544264820489     
 Born           1   2.0354845566182264E-002
 Born           2   3.1186764741291969E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2150255601035260     
 Born           1   2.0354845566161180E-002
 Born           2   3.1186764763027742E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.2151544212977621     
 Born           1   2.1068220696498208E-002
 Born           2   3.3267657628029044E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6076520074690066     
 Born           1   2.0354845566179634E-002
 Born           2   3.1186764752111880E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2140476098692439     
 Born           1   2.0354845566174330E-002
 Born           2   3.1186764748562270E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.6075231411058213     
 Born           1   2.0354845566181994E-002
 Born           2   3.1186764743392062E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6076312802576727     
 Born           1   2.1068220696494926E-002
 Born           2   3.3267657638768229E-005
 end RHOVAL
 [energyloop] Energy ie=          11
 call CALCTMAT
 Born           0   16.042174167190574     
 Born           1   1.6680538098516429E-002
 Born           2   2.0300405980749465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.4173348860082164     
 Born           1   2.1283841454166560E-002
 Born           2   3.3810874198245257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5678006251909093     
 Born           1   2.0561443652023181E-002
 Born           2   3.1692253938316305E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5676720977164078     
 Born           1   2.0561443652009549E-002
 Born           2   3.1692253930982430E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1343618372867477     
 Born           1   2.0561443652037614E-002
 Born           2   3.1692253929577825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5677816936479978     
 Born           1   2.1283841454168981E-002
 Born           2   3.3810874196644920E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1354537962075950     
 Born           1   2.0561443652011943E-002
 Born           2   3.1692253939497571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1353252687183115     
 Born           1   2.0561443652016828E-002
 Born           2   3.1692253925908756E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1354537913003853     
 Born           1   2.1283841454167569E-002
 Born           2   3.3810874214087354E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5678006251908738     
 Born           1   2.0561443652029009E-002
 Born           2   3.1692253919800321E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1343618372866366     
 Born           1   2.0561443652016342E-002
 Born           2   3.1692253938961717E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5676720977166920     
 Born           1   2.0561443652015374E-002
 Born           2   3.1692253937530821E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5677816936478872     
 Born           1   2.1283841454157199E-002
 Born           2   3.3810874200804001E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1038.1833437700616     
 Born           1   1.6680538098516429E-002
 Born           2   2.0300405980749465E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7969017296994281     
 Born           1   2.1283841454166560E-002
 Born           2   3.3810874198245257E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5678006251909093     
 Born           1   2.0561443652023181E-002
 Born           2   3.1692253938316305E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5676720977164078     
 Born           1   2.0561443652009549E-002
 Born           2   3.1692253930982430E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1343618372867477     
 Born           1   2.0561443652037614E-002
 Born           2   3.1692253929577825E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5677816936479978     
 Born           1   2.1283841454168981E-002
 Born           2   3.3810874196644920E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.1354537962075950     
 Born           1   2.0561443652011943E-002
 Born           2   3.1692253939497571E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1353252687183115     
 Born           1   2.0561443652016828E-002
 Born           2   3.1692253925908756E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.1354537913003853     
 Born           1   2.1283841454167569E-002
 Born           2   3.3810874214087354E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5678006251908738     
 Born           1   2.0561443652029009E-002
 Born           2   3.1692253919800321E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1343618372866366     
 Born           1   2.0561443652016342E-002
 Born           2   3.1692253938961717E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5676720977166920     
 Born           1   2.0561443652015374E-002
 Born           2   3.1692253937530821E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5677816936478872     
 Born           1   2.1283841454157199E-002
 Born           2   3.3810874200804001E-005
 end RHOVAL
 [energyloop] Energy ie=          12
 call CALCTMAT
 Born           0   17.635019946289059     
 Born           1   1.6883782120947308E-002
 Born           2   2.0676679885815229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5392188928364980     
 Born           1   2.1549702414504015E-002
 Born           2   3.4467214383174625E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5247219345226908     
 Born           1   2.0816296673380821E-002
 Born           2   3.2303157634348648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5245937943882129     
 Born           1   2.0816296673404608E-002
 Born           2   3.2303157625726618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0482228564725142     
 Born           1   2.0816296673417646E-002
 Born           2   3.2303157623846476E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5247049276661380     
 Born           1   2.1549702414503148E-002
 Born           2   3.4467214391416580E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0492987266028413     
 Born           1   2.0816296673386438E-002
 Born           2   3.2303157639390811E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0491705864538323     
 Born           1   2.0816296673400958E-002
 Born           2   3.2303157620018524E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0492987219920460     
 Born           1   2.1549702414495209E-002
 Born           2   3.4467214384608014E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5247219345226561     
 Born           1   2.0816296673403799E-002
 Born           2   3.2303157634925823E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0482228564724032     
 Born           1   2.0816296673381317E-002
 Born           2   3.2303157645741417E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5245937943884851     
 Born           1   2.0816296673380523E-002
 Born           2   3.2303157636580742E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5247049276660296     
 Born           1   2.1549702414503876E-002
 Born           2   3.4467214362119127E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1024.5927757091777     
 Born           1   1.6883782120947308E-002
 Born           2   2.0676679885815229E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.9146562492056836     
 Born           1   2.1549702414504015E-002
 Born           2   3.4467214383174625E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5247219345226908     
 Born           1   2.0816296673380821E-002
 Born           2   3.2303157634348648E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5245937943882129     
 Born           1   2.0816296673404608E-002
 Born           2   3.2303157625726618E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0482228564725142     
 Born           1   2.0816296673417646E-002
 Born           2   3.2303157623846476E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5247049276661380     
 Born           1   2.1549702414503148E-002
 Born           2   3.4467214391416580E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0492987266028413     
 Born           1   2.0816296673386438E-002
 Born           2   3.2303157639390811E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0491705864538323     
 Born           1   2.0816296673400958E-002
 Born           2   3.2303157620018524E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0492987219920460     
 Born           1   2.1549702414495209E-002
 Born           2   3.4467214384608014E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5247219345226561     
 Born           1   2.0816296673403799E-002
 Born           2   3.2303157634925823E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0482228564724032     
 Born           1   2.0816296673381317E-002
 Born           2   3.2303157645741417E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5245937943884851     
 Born           1   2.0816296673380523E-002
 Born           2   3.2303157636580742E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5247049276660296     
 Born           1   2.1549702414503876E-002
 Born           2   3.4467214362119127E-005
 end RHOVAL
 [energyloop] Energy ie=          13
 call CALCTMAT
 Born           0   18.943893593948054     
 Born           1   1.7132092400504329E-002
 Born           2   2.1127761413238486E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6844461053241027     
 Born           1   2.1873907250619766E-002
 Born           2   3.5252383355463714E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5247855782197042     
 Born           1   2.1127210272207091E-002
 Born           2   3.3034141156678735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4789438977103559     
 Born           1   2.1127210272198139E-002
 Born           2   3.3034141166251258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0546611513144999     
 Born           1   2.1127210272208336E-002
 Born           2   3.3034141158651577E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5298755949181415     
 Born           1   2.1873907250617126E-002
 Born           2   3.5252383351221285E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9580005162774370     
 Born           1   2.1127210272198344E-002
 Born           2   3.3034141160327279E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0546611513107118     
 Born           1   2.1127210272191315E-002
 Born           2   3.3034141160490255E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9580005119769393     
 Born           1   2.1873907250613309E-002
 Born           2   3.5252383353998543E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5247855782198321     
 Born           1   2.1127210272213249E-002
 Born           2   3.3034141159835864E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0546611513144093     
 Born           1   2.1127210272196432E-002
 Born           2   3.3034141162926091E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4789438977106206     
 Born           1   2.1127210272214876E-002
 Born           2   3.3034141158082506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5298755949178617     
 Born           1   2.1873907250604934E-002
 Born           2   3.5252383370837585E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   1010.5678930288822     
 Born           1   1.7132092400504329E-002
 Born           2   2.1127761413238486E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.0550261045198104     
 Born           1   2.1873907250619766E-002
 Born           2   3.5252383355463714E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5247855782197042     
 Born           1   2.1127210272207091E-002
 Born           2   3.3034141156678735E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4789438977103559     
 Born           1   2.1127210272198139E-002
 Born           2   3.3034141166251258E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0546611513144999     
 Born           1   2.1127210272208336E-002
 Born           2   3.3034141158651577E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5298755949181415     
 Born           1   2.1873907250617126E-002
 Born           2   3.5252383351221285E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9580005162774370     
 Born           1   2.1127210272198344E-002
 Born           2   3.3034141160327279E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0546611513107118     
 Born           1   2.1127210272191315E-002
 Born           2   3.3034141160490255E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9580005119769393     
 Born           1   2.1873907250613309E-002
 Born           2   3.5252383353998543E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5247855782198321     
 Born           1   2.1127210272213249E-002
 Born           2   3.3034141159835864E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0546611513144093     
 Born           1   2.1127210272196432E-002
 Born           2   3.3034141162926091E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4789438977106206     
 Born           1   2.1127210272214876E-002
 Born           2   3.3034141158082506E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5298755949178617     
 Born           1   2.1873907250604934E-002
 Born           2   3.5252383370837585E-005
 end RHOVAL
 [energyloop] Energy ie=          14
 call CALCTMAT
 Born           0   20.027915655494997     
 Born           1   1.7432473993883583E-002
 Born           2   2.1664208827326519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8552399720278547     
 Born           1   2.2265457567227649E-002
 Born           2   3.6184225563311510E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5394958586008101     
 Born           1   2.1502851607596633E-002
 Born           2   3.3901860825771104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4312943888716716     
 Born           1   2.1502851607587435E-002
 Born           2   3.3901860826830831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0841815282510945     
 Born           1   2.1502851607595810E-002
 Born           2   3.3901860831927211E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5446856944754064     
 Born           1   2.2265457567227632E-002
 Born           2   3.6184225559261737E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8627030921401753     
 Born           1   2.1502851607588046E-002
 Born           2   3.3901860823636459E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0841815282472647     
 Born           1   2.1502851607582481E-002
 Born           2   3.3901860827201702E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8627030881586801     
 Born           1   2.2265457567238252E-002
 Born           2   3.6184225563231590E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5394958586009411     
 Born           1   2.1502851607590561E-002
 Born           2   3.3901860836652889E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0841815282510003     
 Born           1   2.1502851607585374E-002
 Born           2   3.3901860830321779E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4312943888719216     
 Born           1   2.1502851607601341E-002
 Born           2   3.3901860825287381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5446856944751275     
 Born           1   2.2265457567235549E-002
 Born           2   3.6184225563076732E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   996.43018997565821     
 Born           1   1.7432473993883583E-002
 Born           2   2.1664208827326519E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.2200330113137632     
 Born           1   2.2265457567227649E-002
 Born           2   3.6184225563311510E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5394958586008101     
 Born           1   2.1502851607596633E-002
 Born           2   3.3901860825771104E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4312943888716716     
 Born           1   2.1502851607587435E-002
 Born           2   3.3901860826830831E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0841815282510945     
 Born           1   2.1502851607595810E-002
 Born           2   3.3901860831927211E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5446856944754064     
 Born           1   2.2265457567227632E-002
 Born           2   3.6184225559261737E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8627030921401753     
 Born           1   2.1502851607588046E-002
 Born           2   3.3901860823636459E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0841815282472647     
 Born           1   2.1502851607582481E-002
 Born           2   3.3901860827201702E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8627030881586801     
 Born           1   2.2265457567238252E-002
 Born           2   3.6184225563231590E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5394958586009411     
 Born           1   2.1502851607590561E-002
 Born           2   3.3901860836652889E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0841815282510003     
 Born           1   2.1502851607585374E-002
 Born           2   3.3901860830321779E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4312943888719216     
 Born           1   2.1502851607601341E-002
 Born           2   3.3901860825287381E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5446856944751275     
 Born           1   2.2265457567235549E-002
 Born           2   3.6184225563076732E-005
 end RHOVAL
 [energyloop] Energy ie=          15
 call CALCTMAT
 Born           0   20.987708466363941     
 Born           1   1.7792379352039485E-002
 Born           2   2.2297449526135127E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0528729333761184     
 Born           1   2.2733977183341223E-002
 Born           2   3.7282364186863554E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591201672991017     
 Born           1   2.1952482332856876E-002
 Born           2   3.4924624649138336E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3820435193486222     
 Born           1   2.1952482332846537E-002
 Born           2   3.4924624660360980E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1235488780672283     
 Born           1   2.1952482332855336E-002
 Born           2   3.4924624656199467E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5644287393591894     
 Born           1   2.2733977183334780E-002
 Born           2   3.7282364193189041E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7642029183194170     
 Born           1   2.1952482332827764E-002
 Born           2   3.4924624656722222E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1235488780633380     
 Born           1   2.1952482332841715E-002
 Born           2   3.4924624658658857E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7642029146609817     
 Born           1   2.2733977183335658E-002
 Born           2   3.7282364187793549E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5591201672992319     
 Born           1   2.1952482332858448E-002
 Born           2   3.4924624647511531E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1235488780671350     
 Born           1   2.1952482332830491E-002
 Born           2   3.4924624659575801E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3820435193488603     
 Born           1   2.1952482332854916E-002
 Born           2   3.4924624639657388E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5644287393589060     
 Born           1   2.2733977183330648E-002
 Born           2   3.7282364194302571E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   982.48012689851544     
 Born           1   1.7792379352039485E-002
 Born           2   2.2297449526135127E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.4106305809808282     
 Born           1   2.2733977183341223E-002
 Born           2   3.7282364186863554E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5591201672991017     
 Born           1   2.1952482332856876E-002
 Born           2   3.4924624649138336E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3820435193486222     
 Born           1   2.1952482332846537E-002
 Born           2   3.4924624660360980E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1235488780672283     
 Born           1   2.1952482332855336E-002
 Born           2   3.4924624656199467E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5644287393591894     
 Born           1   2.2733977183334780E-002
 Born           2   3.7282364193189041E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7642029183194170     
 Born           1   2.1952482332827764E-002
 Born           2   3.4924624656722222E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1235488780633380     
 Born           1   2.1952482332841715E-002
 Born           2   3.4924624658658857E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7642029146609817     
 Born           1   2.2733977183335658E-002
 Born           2   3.7282364187793549E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5591201672992319     
 Born           1   2.1952482332858448E-002
 Born           2   3.4924624647511531E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1235488780671350     
 Born           1   2.1952482332830491E-002
 Born           2   3.4924624659575801E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3820435193488603     
 Born           1   2.1952482332854916E-002
 Born           2   3.4924624639657388E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5644287393589060     
 Born           1   2.2733977183330648E-002
 Born           2   3.7282364194302571E-005
 end RHOVAL
 [energyloop] Energy ie=          16
 call CALCTMAT
 Born           0   21.968613263730205     
 Born           1   1.8219238398654320E-002
 Born           2   2.3039386765987598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2763484195593637     
 Born           1   2.3289149203286914E-002
 Born           2   3.8567325474659206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5843777600096485     
 Born           1   2.2485414616607656E-002
 Born           2   3.6121570796675999E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3312899364450086     
 Born           1   2.2485414616589847E-002
 Born           2   3.6121570810625284E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1742040053308962     
 Born           1   2.2485414616602400E-002
 Born           2   3.6121570803466385E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5898262786487032     
 Born           1   2.3289149203269612E-002
 Born           2   3.8567325490689379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6626972421938140     
 Born           1   2.2485414616582804E-002
 Born           2   3.6121570807204287E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1742040053269385     
 Born           1   2.2485414616588668E-002
 Born           2   3.6121570808784546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6626972388585335     
 Born           1   2.3289149203294276E-002
 Born           2   3.8567325466716266E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5843777600097835     
 Born           1   2.2485414616584466E-002
 Born           2   3.6121570816458488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.1742040053307985     
 Born           1   2.2485414616597050E-002
 Born           2   3.6121570796835852E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3312899364452311     
 Born           1   2.2485414616609131E-002
 Born           2   3.6121570794810819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5898262786484163     
 Born           1   2.3289149203282063E-002
 Born           2   3.8567325493390140E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   968.97194118503046     
 Born           1   1.8219238398654320E-002
 Born           2   2.3039386765987598E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.6253387722351809     
 Born           1   2.3289149203286914E-002
 Born           2   3.8567325474659206E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5843777600096485     
 Born           1   2.2485414616607656E-002
 Born           2   3.6121570796675999E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3312899364450086     
 Born           1   2.2485414616589847E-002
 Born           2   3.6121570810625284E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.1742040053308962     
 Born           1   2.2485414616602400E-002
 Born           2   3.6121570803466385E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5898262786487032     
 Born           1   2.3289149203269612E-002
 Born           2   3.8567325490689379E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6626972421938140     
 Born           1   2.2485414616582804E-002
 Born           2   3.6121570807204287E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.1742040053269385     
 Born           1   2.2485414616588668E-002
 Born           2   3.6121570808784546E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6626972388585335     
 Born           1   2.3289149203294276E-002
 Born           2   3.8567325466716266E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5843777600097835     
 Born           1   2.2485414616584466E-002
 Born           2   3.6121570816458488E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.1742040053307985     
 Born           1   2.2485414616597050E-002
 Born           2   3.6121570796835852E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3312899364452311     
 Born           1   2.2485414616609131E-002
 Born           2   3.6121570794810819E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5898262786484163     
 Born           1   2.3289149203282063E-002
 Born           2   3.8567325493390140E-005
 end RHOVAL
 [energyloop] Energy ie=          17
 call CALCTMAT
 Born           0   23.146536530359601     
 Born           1   1.8719586519010210E-002
 Born           2   2.3901216561867536E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5201931861453390     
 Born           1   2.3939665122868565E-002
 Born           2   4.0058759138723415E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6158170414192838     
 Born           1   2.3109996871094964E-002
 Born           2   3.7511001565249727E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2786718478753412     
 Born           1   2.3109996871056668E-002
 Born           2   3.7511001568074745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2372457694374619     
 Born           1   2.3109996871078630E-002
 Born           2   3.7511001569892674E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6214287673168211     
 Born           1   2.3939665122869058E-002
 Born           2   4.0058759134987268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5574624153865102     
 Born           1   2.3109996871074075E-002
 Born           2   3.7511001566588731E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2372457694334251     
 Born           1   2.3109996871068548E-002
 Born           2   3.7511001563176170E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5574624123713274     
 Born           1   2.3939665122871909E-002
 Born           2   4.0058759127492551E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6158170414194166     
 Born           1   2.3109996871074696E-002
 Born           2   3.7511001568350851E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2372457694373624     
 Born           1   2.3109996871074706E-002
 Born           2   3.7511001559113482E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2786718478755565     
 Born           1   2.3109996871090260E-002
 Born           2   3.7511001564669395E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6214287673165311     
 Born           1   2.3939665122880632E-002
 Born           2   4.0058759138291374E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   956.07810759567724     
 Born           1   1.8719586519010210E-002
 Born           2   2.3901216561867536E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8579907380488452     
 Born           1   2.3939665122868565E-002
 Born           2   4.0058759138723415E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6158170414192838     
 Born           1   2.3109996871094964E-002
 Born           2   3.7511001565249727E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2786718478753412     
 Born           1   2.3109996871056668E-002
 Born           2   3.7511001568074745E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2372457694374619     
 Born           1   2.3109996871078630E-002
 Born           2   3.7511001569892674E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6214287673168211     
 Born           1   2.3939665122869058E-002
 Born           2   4.0058759134987268E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5574624153865102     
 Born           1   2.3109996871074075E-002
 Born           2   3.7511001566588731E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2372457694334251     
 Born           1   2.3109996871068548E-002
 Born           2   3.7511001563176170E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5574624123713274     
 Born           1   2.3939665122871909E-002
 Born           2   4.0058759127492551E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6158170414194166     
 Born           1   2.3109996871074696E-002
 Born           2   3.7511001568350851E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2372457694373624     
 Born           1   2.3109996871074706E-002
 Born           2   3.7511001559113482E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2786718478755565     
 Born           1   2.3109996871090260E-002
 Born           2   3.7511001564669395E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6214287673165311     
 Born           1   2.3939665122880632E-002
 Born           2   4.0058759138291374E-005
 end RHOVAL
 [energyloop] Energy ie=          18
 call CALCTMAT
 Born           0   24.676385610815256     
 Born           1   1.9297547315246182E-002
 Born           2   2.4891372604566890E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7713179954596434     
 Born           1   2.4691389360818883E-002
 Born           2   4.1772164946337194E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6536372175564682     
 Born           1   2.3831843689142956E-002
 Born           2   3.9107321814249074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3036667761448579     
 Born           1   2.3831843689137173E-002
 Born           2   3.9107321813524142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3130739448342341     
 Born           1   2.3831843689151724E-002
 Born           2   3.9107321822361515E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6594367741149432     
 Born           1   2.4691389360813273E-002
 Born           2   4.1772164948158721E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6025647706171524     
 Born           1   2.3831843689116439E-002
 Born           2   3.9107321829861023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3130739448301112     
 Born           1   2.3831843689140774E-002
 Born           2   3.9107321820246020E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6026467698925977     
 Born           1   2.4691389360800484E-002
 Born           2   4.1772164954565245E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6536372175566032     
 Born           1   2.3831843689149763E-002
 Born           2   3.9107321810798553E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3130739448341373     
 Born           1   2.3831843689122667E-002
 Born           2   3.9107321826430959E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3036667761441505     
 Born           1   2.3831843689147734E-002
 Born           2   3.9107321819423693E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6594367741146487     
 Born           1   2.4691389360815660E-002
 Born           2   4.1772164970755866E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   943.83935377528621     
 Born           1   1.9297547315246182E-002
 Born           2   2.4891372604566890E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.0945874862561809     
 Born           1   2.4691389360818883E-002
 Born           2   4.1772164946337194E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6536372175564682     
 Born           1   2.3831843689142956E-002
 Born           2   3.9107321814249074E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3036667761448579     
 Born           1   2.3831843689137173E-002
 Born           2   3.9107321813524142E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3130739448342341     
 Born           1   2.3831843689151724E-002
 Born           2   3.9107321822361515E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6594367741149432     
 Born           1   2.4691389360813273E-002
 Born           2   4.1772164948158721E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6025647706171524     
 Born           1   2.3831843689116439E-002
 Born           2   3.9107321829861023E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3130739448301112     
 Born           1   2.3831843689140774E-002
 Born           2   3.9107321820246020E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6026467698925977     
 Born           1   2.4691389360800484E-002
 Born           2   4.1772164954565245E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6536372175566032     
 Born           1   2.3831843689149763E-002
 Born           2   3.9107321810798553E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3130739448341373     
 Born           1   2.3831843689122667E-002
 Born           2   3.9107321826430959E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3036667761441505     
 Born           1   2.3831843689147734E-002
 Born           2   3.9107321819423693E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6594367741146487     
 Born           1   2.4691389360815660E-002
 Born           2   4.1772164970755866E-005
 end RHOVAL
 [energyloop] Energy ie=          19
 call CALCTMAT
 Born           0   26.602586050205311     
 Born           1   1.9952357414630011E-002
 Born           2   2.6012054998715927E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.0059032050164385     
 Born           1   2.5544354243345356E-002
 Born           2   4.3713326384608379E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6974142380392627     
 Born           1   2.4650939741116207E-002
 Born           2   4.0915837205932466E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3417737172976039     
 Born           1   2.4650939741099852E-002
 Born           2   4.0915837190137734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4008403780525480     
 Born           1   2.4650939741142869E-002
 Born           2   4.0915837184469763E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7034261963621105     
 Born           1   2.5544354243346060E-002
 Born           2   4.3713326389367146E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6786065036276661     
 Born           1   2.4650939741110222E-002
 Born           2   4.0915837195843708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4008403780483141     
 Born           1   2.4650939741112848E-002
 Born           2   4.0915837190936066E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6786919371243334     
 Born           1   2.5544354243352493E-002
 Born           2   4.3713326382618136E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6974142380394013     
 Born           1   2.4650939741129790E-002
 Born           2   4.0915837189973234E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4008403780524317     
 Born           1   2.4650939741113854E-002
 Born           2   4.0915837203150105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3417737172968667     
 Born           1   2.4650939741122646E-002
 Born           2   4.0915837200041169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7034261963618089     
 Born           1   2.5544354243359216E-002
 Born           2   4.3713326371999684E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   932.09612201433595     
 Born           1   1.9952357414630011E-002
 Born           2   2.6012054998715927E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.3102971386458426     
 Born           1   2.5544354243345356E-002
 Born           2   4.3713326384608379E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6974142380392627     
 Born           1   2.4650939741116207E-002
 Born           2   4.0915837205932466E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3417737172976039     
 Born           1   2.4650939741099852E-002
 Born           2   4.0915837190137734E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4008403780525480     
 Born           1   2.4650939741142869E-002
 Born           2   4.0915837184469763E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7034261963621105     
 Born           1   2.5544354243346060E-002
 Born           2   4.3713326389367146E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6786065036276661     
 Born           1   2.4650939741110222E-002
 Born           2   4.0915837195843708E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4008403780483141     
 Born           1   2.4650939741112848E-002
 Born           2   4.0915837190936066E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6786919371243334     
 Born           1   2.5544354243352493E-002
 Born           2   4.3713326382618136E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6974142380394013     
 Born           1   2.4650939741129790E-002
 Born           2   4.0915837189973234E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4008403780524317     
 Born           1   2.4650939741113854E-002
 Born           2   4.0915837203150105E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3417737172968667     
 Born           1   2.4650939741122646E-002
 Born           2   4.0915837200041169E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7034261963618089     
 Born           1   2.5544354243359216E-002
 Born           2   4.3713326371999684E-005
 end RHOVAL
 [energyloop] Energy ie=          20
 call CALCTMAT
 Born           0   32.023337010267191     
 Born           1   2.0674644103585285E-002
 Born           2   2.7253841071527123E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2005048670888421     
 Born           1   2.6488217087909167E-002
 Born           2   4.5869603719570732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7457114273167686     
 Born           1   2.5557264051750628E-002
 Born           2   4.2924622966966374E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3838154369682791     
 Born           1   2.5557264051719028E-002
 Born           2   4.2924622982074108E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4976691504881998     
 Born           1   2.5557264051736674E-002
 Born           2   4.2924622979649981E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7519577914755242     
 Born           1   2.6488217087919191E-002
 Born           2   4.5869603715456449E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7625000905300050     
 Born           1   2.5557264051725734E-002
 Born           2   4.2924622966133138E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4976691504838522     
 Born           1   2.5557264051732718E-002
 Born           2   4.2924622979492819E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7625893159933010     
 Born           1   2.6488217087918806E-002
 Born           2   4.5869603710776131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7457114273169112     
 Born           1   2.5557264051745136E-002
 Born           2   4.2924622962512282E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.4976691504880888     
 Born           1   2.5557264051737957E-002
 Born           2   4.2924622958466622E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3838154369675060     
 Born           1   2.5557264051746766E-002
 Born           2   4.2924622968713817E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7519577914752169     
 Born           1   2.6488217087904362E-002
 Born           2   4.5869603720348796E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   920.40143615217676     
 Born           1   2.0674644103585285E-002
 Born           2   2.7253841071527123E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.4697236213438361     
 Born           1   2.6488217087909167E-002
 Born           2   4.5869603719570732E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7457114273167686     
 Born           1   2.5557264051750628E-002
 Born           2   4.2924622966966374E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3838154369682791     
 Born           1   2.5557264051719028E-002
 Born           2   4.2924622982074108E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.4976691504881998     
 Born           1   2.5557264051736674E-002
 Born           2   4.2924622979649981E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7519577914755242     
 Born           1   2.6488217087919191E-002
 Born           2   4.5869603715456449E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.7625000905300050     
 Born           1   2.5557264051725734E-002
 Born           2   4.2924622966133138E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.4976691504838522     
 Born           1   2.5557264051732718E-002
 Born           2   4.2924622979492819E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.7625893159933010     
 Born           1   2.6488217087918806E-002
 Born           2   4.5869603710776131E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7457114273169112     
 Born           1   2.5557264051745136E-002
 Born           2   4.2924622962512282E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.4976691504880888     
 Born           1   2.5557264051737957E-002
 Born           2   4.2924622958466622E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3838154369675060     
 Born           1   2.5557264051746766E-002
 Born           2   4.2924622968713817E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7519577914752169     
 Born           1   2.6488217087904362E-002
 Born           2   4.5869603720348796E-005
 end RHOVAL
 [energyloop] Energy ie=          21
 call CALCTMAT
 Born           0   38.332800244071663     
 Born           1   2.1441481677908762E-002
 Born           2   2.8588251053239725E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.8639789946828715     
 Born           1   2.7496163698296387E-002
 Born           2   4.8197784241999492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7955963681332383     
 Born           1   2.6524921752090386E-002
 Born           2   4.5093185154154090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4272461229469973     
 Born           1   2.6524921752077216E-002
 Born           2   4.5093185148474131E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5976888688071664     
 Born           1   2.6524921752095729E-002
 Born           2   4.5093185154557746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8020925838763802     
 Born           1   2.7496163698298982E-002
 Born           2   4.8197784245186586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8491593600414529     
 Born           1   2.6524921752085037E-002
 Born           2   4.5093185149274008E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5976888688026989     
 Born           1   2.6524921752072370E-002
 Born           2   4.5093185152214934E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8492526419261859     
 Born           1   2.7496163698293805E-002
 Born           2   4.8197784243544772E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7955963681333840     
 Born           1   2.6524921752085224E-002
 Born           2   4.5093185159461307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5976888688070625     
 Born           1   2.6524921752086806E-002
 Born           2   4.5093185150995776E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4272461229461872     
 Born           1   2.6524921752087559E-002
 Born           2   4.5093185154948912E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8020925838760653     
 Born           1   2.7496163698302864E-002
 Born           2   4.8197784250184907E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   907.93123141360581     
 Born           1   2.1441481677908762E-002
 Born           2   2.8588251053239725E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.8639789946828715     
 Born           1   2.7496163698296387E-002
 Born           2   4.8197784241999492E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7955963681332383     
 Born           1   2.6524921752090386E-002
 Born           2   4.5093185154154090E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4272461229469973     
 Born           1   2.6524921752077216E-002
 Born           2   4.5093185148474131E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5976888688071664     
 Born           1   2.6524921752095729E-002
 Born           2   4.5093185154557746E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8020925838763802     
 Born           1   2.7496163698298982E-002
 Born           2   4.8197784245186586E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8491593600414529     
 Born           1   2.6524921752085037E-002
 Born           2   4.5093185149274008E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5976888688026989     
 Born           1   2.6524921752072370E-002
 Born           2   4.5093185152214934E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8492526419261859     
 Born           1   2.7496163698293805E-002
 Born           2   4.8197784243544772E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7955963681333840     
 Born           1   2.6524921752085224E-002
 Born           2   4.5093185159461307E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5976888688070625     
 Born           1   2.6524921752086806E-002
 Born           2   4.5093185150995776E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4272461229461872     
 Born           1   2.6524921752087559E-002
 Born           2   4.5093185154948912E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8020925838760653     
 Born           1   2.7496163698302864E-002
 Born           2   4.8197784250184907E-005
 end RHOVAL
 [energyloop] Energy ie=          22
 call CALCTMAT
 Born           0   45.276752491451518     
 Born           1   2.2211191919297098E-002
 Born           2   2.9959407299392942E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.5861478430489591     
 Born           1   2.8518325317053079E-002
 Born           2   5.0610109346554609E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8421906721335755     
 Born           1   2.7505814313189381E-002
 Born           2   4.7339432659487761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4678294498696975     
 Born           1   2.7505814313163551E-002
 Born           2   4.7339432663511601E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6911306091779990     
 Born           1   2.7505814313185391E-002
 Born           2   4.7339432658350636E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8489400385363131     
 Born           1   2.8518325317054137E-002
 Born           2   5.0610109342996956E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9301216995348929     
 Born           1   2.7505814313176679E-002
 Born           2   4.7339432655171613E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6911306091734106     
 Born           1   2.7505814313171728E-002
 Born           2   4.7339432656402955E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9302191247964862     
 Born           1   2.8518325317060833E-002
 Born           2   5.0610109353526158E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8421906721337264     
 Born           1   2.7505814313177630E-002
 Born           2   4.7339432669343355E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.6911306091778853     
 Born           1   2.7505814313171367E-002
 Born           2   4.7339432664850780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4678294498688516     
 Born           1   2.7505814313180381E-002
 Born           2   4.7339432666842670E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8489400385359867     
 Born           1   2.8518325317060226E-002
 Born           2   5.0610109348850522E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   893.44130665515161     
 Born           1   2.2211191919297098E-002
 Born           2   2.9959407299392942E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.5861478430489591     
 Born           1   2.8518325317053079E-002
 Born           2   5.0610109346554609E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8421906721335755     
 Born           1   2.7505814313189381E-002
 Born           2   4.7339432659487761E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4678294498696975     
 Born           1   2.7505814313163551E-002
 Born           2   4.7339432663511601E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.6911306091779990     
 Born           1   2.7505814313185391E-002
 Born           2   4.7339432658350636E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8489400385363131     
 Born           1   2.8518325317054137E-002
 Born           2   5.0610109342996956E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9301216995348929     
 Born           1   2.7505814313176679E-002
 Born           2   4.7339432655171613E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.6911306091734106     
 Born           1   2.7505814313171728E-002
 Born           2   4.7339432656402955E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9302191247964862     
 Born           1   2.8518325317060833E-002
 Born           2   5.0610109353526158E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8421906721337264     
 Born           1   2.7505814313177630E-002
 Born           2   4.7339432669343355E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.6911306091778853     
 Born           1   2.7505814313171367E-002
 Born           2   4.7339432664850780E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4678294498688516     
 Born           1   2.7505814313180381E-002
 Born           2   4.7339432666842670E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8489400385359867     
 Born           1   2.8518325317060226E-002
 Born           2   5.0610109348850522E-005
 end RHOVAL
 [energyloop] Energy ie=          23
 call CALCTMAT
 Born           0   52.354007184101071     
 Born           1   2.2920666037072174E-002
 Born           2   3.1278547236194701E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.3250170750056238     
 Born           1   2.9477912307728265E-002
 Born           2   5.2964182681847280E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8785625949159921     
 Born           1   2.8425936870295088E-002
 Born           2   4.9530293291447134E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4995447275788099     
 Born           1   2.8425936870273050E-002
 Born           2   4.9530293301519894E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7641122028681613     
 Born           1   2.8425936870290668E-002
 Born           2   4.9530293305840026E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8855497313831902     
 Born           1   2.9477912307738302E-002
 Born           2   5.2964182680577835E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9933611011687979     
 Born           1   2.8425936870282002E-002
 Born           2   4.9530293286979516E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7641122028634655     
 Born           1   2.8425936870269553E-002
 Born           2   4.9530293305712571E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9934624790437665     
 Born           1   2.9477912307737594E-002
 Born           2   5.2964182676320519E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8785625949161453     
 Born           1   2.8425936870296126E-002
 Born           2   4.9530293298230465E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7641122028680467     
 Born           1   2.8425936870270112E-002
 Born           2   4.9530293298211593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4995447275779270     
 Born           1   2.8425936870279264E-002
 Born           2   4.9530293297667059E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8855497313828571     
 Born           1   2.9477912307726950E-002
 Born           2   5.2964182681327954E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   875.35940339501701     
 Born           1   2.2920666037072174E-002
 Born           2   3.1278547236194701E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.3250170750056238     
 Born           1   2.9477912307728265E-002
 Born           2   5.2964182681847280E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8785625949159921     
 Born           1   2.8425936870295088E-002
 Born           2   4.9530293291447134E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4995447275788099     
 Born           1   2.8425936870273050E-002
 Born           2   4.9530293301519894E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7641122028681613     
 Born           1   2.8425936870290668E-002
 Born           2   4.9530293305840026E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8855497313831902     
 Born           1   2.9477912307738302E-002
 Born           2   5.2964182680577835E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9933611011687979     
 Born           1   2.8425936870282002E-002
 Born           2   4.9530293286979516E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7641122028634655     
 Born           1   2.8425936870269553E-002
 Born           2   4.9530293305712571E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9934624790437665     
 Born           1   2.9477912307737594E-002
 Born           2   5.2964182676320519E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8785625949161453     
 Born           1   2.8425936870296126E-002
 Born           2   4.9530293298230465E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7641122028680467     
 Born           1   2.8425936870270112E-002
 Born           2   4.9530293298211593E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4995447275779270     
 Born           1   2.8425936870279264E-002
 Born           2   4.9530293297667059E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8855497313828571     
 Born           1   2.9477912307726950E-002
 Born           2   5.2964182681327954E-005
 end RHOVAL
 [energyloop] Energy ie=          24
 call CALCTMAT
 Born           0   58.782636330933343     
 Born           1   2.3490038376312489E-002
 Born           2   3.2428426066888695E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.0139135912250801     
 Born           1   3.0275822085579353E-002
 Born           2   5.5067829214435770E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8964520932770932     
 Born           1   2.9189848087125991E-002
 Born           2   5.1486310659202215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5152159072221383     
 Born           1   2.9189848087094298E-002
 Born           2   5.1486310687997235E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8000894521878568     
 Born           1   2.9189848087110910E-002
 Born           2   5.1486310686045848E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9036375078183347     
 Born           1   3.0275822085587850E-002
 Born           2   5.5067829216282790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0245452257209946     
 Born           1   2.9189848087102902E-002
 Born           2   5.1486310672744774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8000894521830846     
 Born           1   2.9189848087092095E-002
 Born           2   5.1486310682829203E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0246500013757620     
 Born           1   3.0275822085582303E-002
 Born           2   5.5067829217567799E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8964520932772468     
 Born           1   2.9189848087128396E-002
 Born           2   5.1486310661054242E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8000894521877413     
 Born           1   2.9189848087091710E-002
 Born           2   5.1486310679703394E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5152159072212155     
 Born           1   2.9189848087126199E-002
 Born           2   5.1486310668500746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9036375078179999     
 Born           1   3.0275822085579416E-002
 Born           2   5.5067829210460034E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   852.11237166111016     
 Born           1   2.3490038376312489E-002
 Born           2   3.2428426066888695E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.0139135912250801     
 Born           1   3.0275822085579353E-002
 Born           2   5.5067829214435770E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8964520932770932     
 Born           1   2.9189848087125991E-002
 Born           2   5.1486310659202215E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5152159072221383     
 Born           1   2.9189848087094298E-002
 Born           2   5.1486310687997235E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.8000894521878568     
 Born           1   2.9189848087110910E-002
 Born           2   5.1486310686045848E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.9036375078183347     
 Born           1   3.0275822085587850E-002
 Born           2   5.5067829216282790E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0245452257209946     
 Born           1   2.9189848087102902E-002
 Born           2   5.1486310672744774E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.8000894521830846     
 Born           1   2.9189848087092095E-002
 Born           2   5.1486310682829203E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0246500013757620     
 Born           1   3.0275822085582303E-002
 Born           2   5.5067829217567799E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8964520932772468     
 Born           1   2.9189848087128396E-002
 Born           2   5.1486310661054242E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.8000894521877413     
 Born           1   2.9189848087091710E-002
 Born           2   5.1486310679703394E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5152159072212155     
 Born           1   2.9189848087126199E-002
 Born           2   5.1486310668500746E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.9036375078179999     
 Born           1   3.0275822085579416E-002
 Born           2   5.5067829210460034E-005
 end RHOVAL
 [energyloop] Energy ie=          25
 call CALCTMAT
 Born           0   63.578658626837857     
 Born           1   2.3839222717283084E-002
 Born           2   3.3284942429348396E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.5714467494274196     
 Born           1   3.0809527252111835E-002
 Born           2   5.6711272574590618E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8882217164415831     
 Born           1   2.9698895536342661E-002
 Born           2   5.3011755844708861E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5082054446284219     
 Born           1   2.9698895536317153E-002
 Born           2   5.3011755843449317E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7837624727147459     
 Born           1   2.9698895536331094E-002
 Born           2   5.3011755850735887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8955409335531397     
 Born           1   3.0809527252122191E-002
 Born           2   5.6711272574340648E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0104193363549978     
 Born           1   2.9698895536327402E-002
 Born           2   5.3011755841737145E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7837624727099390     
 Born           1   2.9698895536325112E-002
 Born           2   5.3011755839383708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0105265703145809     
 Born           1   3.0809527252111998E-002
 Born           2   5.6711272581377140E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8882217164417288     
 Born           1   2.9698895536339250E-002
 Born           2   5.3011755852626790E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7837624727146331     
 Born           1   2.9698895536323159E-002
 Born           2   5.3011755846426231E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5082054446274777     
 Born           1   2.9698895536344798E-002
 Born           2   5.3011755843787683E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8955409335528088     
 Born           1   3.0809527252111297E-002
 Born           2   5.6711272576365985E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   822.71090011242495     
 Born           1   2.3839222717283084E-002
 Born           2   3.3284942429348396E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.5714467494274196     
 Born           1   3.0809527252111835E-002
 Born           2   5.6711272574590618E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8882217164415831     
 Born           1   2.9698895536342661E-002
 Born           2   5.3011755844708861E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.5082054446284219     
 Born           1   2.9698895536317153E-002
 Born           2   5.3011755843449317E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7837624727147459     
 Born           1   2.9698895536331094E-002
 Born           2   5.3011755850735887E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8955409335531397     
 Born           1   3.0809527252122191E-002
 Born           2   5.6711272574340648E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   5.0104193363549978     
 Born           1   2.9698895536327402E-002
 Born           2   5.3011755841737145E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7837624727099390     
 Born           1   2.9698895536325112E-002
 Born           2   5.3011755839383708E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   5.0105265703145809     
 Born           1   3.0809527252111998E-002
 Born           2   5.6711272581377140E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8882217164417288     
 Born           1   2.9698895536339250E-002
 Born           2   5.3011755852626790E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7837624727146331     
 Born           1   2.9698895536323159E-002
 Born           2   5.3011755846426231E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.5082054446274777     
 Born           1   2.9698895536344798E-002
 Born           2   5.3011755843787683E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8955409335528088     
 Born           1   3.0809527252111297E-002
 Born           2   5.6711272576365985E-005
 end RHOVAL
 [energyloop] Energy ie=          26
 call CALCTMAT
 Born           0   65.802107121584314     
 Born           1   2.3914560353763631E-002
 Born           2   3.3755080413405513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9264392171273705     
 Born           1   3.1005225336138080E-002
 Born           2   5.7727321967127294E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8497251394736964     
 Born           1   2.9882194951968907E-002
 Born           2   5.3950861786247680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4749058676835776     
 Born           1   2.9882194951937131E-002
 Born           2   5.3950861800097353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7068205483770278     
 Born           1   2.9882194951956920E-002
 Born           2   5.3950861797805871E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8570956162560388     
 Born           1   3.1005225336143007E-002
 Born           2   5.7727321964754511E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9437830227260937     
 Born           1   2.9882194951941603E-002
 Born           2   5.3950861787820559E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7068205483722316     
 Born           1   2.9882194951940166E-002
 Born           2   5.3950861788282903E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.9438914863039285     
 Born           1   3.1005225336128501E-002
 Born           2   5.7727321980523527E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8497251394738492     
 Born           1   2.9882194951952924E-002
 Born           2   5.3950861791089286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.7068205483769088     
 Born           1   2.9882194951943251E-002
 Born           2   5.3950861794298735E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4749058676826188     
 Born           1   2.9882194951964314E-002
 Born           2   5.3950861788116411E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8570956162557128     
 Born           1   3.1005225336131863E-002
 Born           2   5.7727321976198956E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   787.40122469672190     
 Born           1   2.3914560353763631E-002
 Born           2   3.3755080413405513E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9264392171273705     
 Born           1   3.1005225336138080E-002
 Born           2   5.7727321967127294E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.8497251394736964     
 Born           1   2.9882194951968907E-002
 Born           2   5.3950861786247680E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4749058676835776     
 Born           1   2.9882194951937131E-002
 Born           2   5.3950861800097353E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.7068205483770278     
 Born           1   2.9882194951956920E-002
 Born           2   5.3950861797805871E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.8570956162560388     
 Born           1   3.1005225336143007E-002
 Born           2   5.7727321964754511E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.9437830227260937     
 Born           1   2.9882194951941603E-002
 Born           2   5.3950861787820559E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.7068205483722316     
 Born           1   2.9882194951940166E-002
 Born           2   5.3950861788282903E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.9438914863039285     
 Born           1   3.1005225336128501E-002
 Born           2   5.7727321980523527E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.8497251394738492     
 Born           1   2.9882194951952924E-002
 Born           2   5.3950861791089286E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.7068205483769088     
 Born           1   2.9882194951943251E-002
 Born           2   5.3950861794298735E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4749058676826188     
 Born           1   2.9882194951964314E-002
 Born           2   5.3950861788116411E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.8570956162557128     
 Born           1   3.1005225336131863E-002
 Born           2   5.7727321976198956E-005
 end RHOVAL
 [energyloop] Energy ie=          27
 call CALCTMAT
 Born           0   64.891648931751575     
 Born           1   2.3713147684627831E-002
 Born           2   3.3814559353778463E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.047666793190219     
 Born           1   3.0849393716769296E-002
 Born           2   5.8055473413912820E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7827010610492628     
 Born           1   2.9726997021559166E-002
 Born           2   5.4247641255655480E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4168201277516657     
 Born           1   2.9726997021554565E-002
 Born           2   5.4247641253003250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5727376069516241     
 Born           1   2.9726997021557976E-002
 Born           2   5.4247641262348761E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7900367834615456     
 Born           1   3.0849393716775666E-002
 Born           2   5.8055473408959812E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8276446569282347     
 Born           1   2.9726997021564415E-002
 Born           2   5.4247641249996093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5727376069468875     
 Born           1   2.9726997021538949E-002
 Born           2   5.4247641252819539E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8277530454314341     
 Born           1   3.0849393716772460E-002
 Born           2   5.8055473407976983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7827010610494072     
 Born           1   2.9726997021562548E-002
 Born           2   5.4247641259388645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.5727376069515095     
 Born           1   2.9726997021535733E-002
 Born           2   5.4247641256390752E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4168201277507069     
 Born           1   2.9726997021553937E-002
 Born           2   5.4247641256703544E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7900367834612259     
 Born           1   3.0849393716778275E-002
 Born           2   5.8055473412112814E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   747.97196568575771     
 Born           1   2.3713147684627831E-002
 Born           2   3.3814559353778463E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.047666793190219     
 Born           1   3.0849393716769296E-002
 Born           2   5.8055473413912820E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.7827010610492628     
 Born           1   2.9726997021559166E-002
 Born           2   5.4247641255655480E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.4168201277516657     
 Born           1   2.9726997021554565E-002
 Born           2   5.4247641253003250E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.5727376069516241     
 Born           1   2.9726997021557976E-002
 Born           2   5.4247641262348761E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7900367834615456     
 Born           1   3.0849393716775666E-002
 Born           2   5.8055473408959812E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.8276446569282347     
 Born           1   2.9726997021564415E-002
 Born           2   5.4247641249996093E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.5727376069468875     
 Born           1   2.9726997021538949E-002
 Born           2   5.4247641252819539E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.8277530454314341     
 Born           1   3.0849393716772460E-002
 Born           2   5.8055473407976983E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.7827010610494072     
 Born           1   2.9726997021562548E-002
 Born           2   5.4247641259388645E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.5727376069515095     
 Born           1   2.9726997021535733E-002
 Born           2   5.4247641256390752E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.4168201277507069     
 Born           1   2.9726997021553937E-002
 Born           2   5.4247641256703544E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7900367834612259     
 Born           1   3.0849393716778275E-002
 Born           2   5.8055473412112814E-005
 end RHOVAL
 [energyloop] Energy ie=          28
 call CALCTMAT
 Born           0   60.893911683871188     
 Born           1   2.3288460427966385E-002
 Born           2   3.3520890788281406E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.9583109211995602     
 Born           1   3.0399436526310011E-002
 Born           2   5.7770404292318513E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6950031789731246     
 Born           1   2.9288879558400371E-002
 Born           2   5.3972383995763461E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3407631477656476     
 Born           1   2.9288879558380856E-002
 Born           2   5.3972383998057240E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3972348209811978     
 Born           1   2.9288879558401384E-002
 Born           2   5.3972383994551669E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7022319082947535     
 Born           1   3.0399436526311226E-002
 Born           2   5.7770404291972348E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6756224374780757     
 Born           1   2.9288879558378864E-002
 Born           2   5.3972383997100472E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3972348209765775     
 Born           1   2.9288879558383822E-002
 Born           2   5.3972383993288275E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6757296287082450     
 Born           1   3.0399436526307392E-002
 Born           2   5.7770404292930837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6950031789732631     
 Born           1   2.9288879558406193E-002
 Born           2   5.3972383989323110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.3972348209810965     
 Born           1   2.9288879558387746E-002
 Born           2   5.3972383995135478E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3407631477646929     
 Born           1   2.9288879558396961E-002
 Born           2   5.3972383995766083E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7022319082944439     
 Born           1   3.0399436526302104E-002
 Born           2   5.7770404296137683E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   707.39853127542074     
 Born           1   2.3288460427966385E-002
 Born           2   3.3520890788281406E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.9583109211995602     
 Born           1   3.0399436526310011E-002
 Born           2   5.7770404292318513E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.6950031789731246     
 Born           1   2.9288879558400371E-002
 Born           2   5.3972383995763461E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.3407631477656476     
 Born           1   2.9288879558380856E-002
 Born           2   5.3972383998057240E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.3972348209811978     
 Born           1   2.9288879558401384E-002
 Born           2   5.3972383994551669E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.7022319082947535     
 Born           1   3.0399436526311226E-002
 Born           2   5.7770404291972348E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.6756224374780757     
 Born           1   2.9288879558378864E-002
 Born           2   5.3972383997100472E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.3972348209765775     
 Born           1   2.9288879558383822E-002
 Born           2   5.3972383993288275E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.6757296287082450     
 Born           1   3.0399436526307392E-002
 Born           2   5.7770404292930837E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.6950031789732631     
 Born           1   2.9288879558406193E-002
 Born           2   5.3972383989323110E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.3972348209810965     
 Born           1   2.9288879558387746E-002
 Born           2   5.3972383995135478E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.3407631477646929     
 Born           1   2.9288879558396961E-002
 Born           2   5.3972383995766083E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.7022319082944439     
 Born           1   3.0399436526302104E-002
 Born           2   5.7770404296137683E-005
 end RHOVAL
 [energyloop] Energy ie=          29
 call CALCTMAT
 Born           0   54.423330048273719     
 Born           1   2.2732618295472479E-002
 Born           2   3.2992404287790872E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.7242552908847451     
 Born           1   2.9765212359175435E-002
 Born           2   5.7054858049726106E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5983220109369713     
 Born           1   2.8673888691167385E-002
 Born           2   5.3296210053400488E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2568846060524157     
 Born           1   2.8673888691148137E-002
 Born           2   5.3296210060212645E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2037198447590800     
 Born           1   2.8673888691170626E-002
 Born           2   5.3296210059642992E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6053981259846228     
 Born           1   2.9765212359172302E-002
 Born           2   5.7054858048314258E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5079936841877339     
 Born           1   2.8673888691157060E-002
 Born           2   5.3296210051697315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2037198447545849     
 Born           1   2.8673888691156228E-002
 Born           2   5.3296210058644774E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.5080989365387127     
 Born           1   2.9765212359171556E-002
 Born           2   5.7054858052284389E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5983220109371072     
 Born           1   2.8673888691162452E-002
 Born           2   5.3296210055530098E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.2037198447589788     
 Born           1   2.8673888691151065E-002
 Born           2   5.3296210055227023E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2568846060514831     
 Born           1   2.8673888691167645E-002
 Born           2   5.3296210053910056E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6053981259843222     
 Born           1   2.9765212359152561E-002
 Born           2   5.7054858059917193E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   668.98210246080964     
 Born           1   2.2732618295472479E-002
 Born           2   3.2992404287790872E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.7242552908847451     
 Born           1   2.9765212359175435E-002
 Born           2   5.7054858049726106E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5983220109369713     
 Born           1   2.8673888691167385E-002
 Born           2   5.3296210053400488E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.2568846060524157     
 Born           1   2.8673888691148137E-002
 Born           2   5.3296210060212645E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.2037198447590800     
 Born           1   2.8673888691170626E-002
 Born           2   5.3296210059642992E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.6053981259846228     
 Born           1   2.9765212359172302E-002
 Born           2   5.7054858048314258E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.5079936841877339     
 Born           1   2.8673888691157060E-002
 Born           2   5.3296210051697315E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.2037198447545849     
 Born           1   2.8673888691156228E-002
 Born           2   5.3296210058644774E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.5080989365387127     
 Born           1   2.9765212359171556E-002
 Born           2   5.7054858052284389E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5983220109371072     
 Born           1   2.8673888691162452E-002
 Born           2   5.3296210055530098E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.2037198447589788     
 Born           1   2.8673888691151065E-002
 Born           2   5.3296210055227023E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.2568846060514831     
 Born           1   2.8673888691167645E-002
 Born           2   5.3296210053910056E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.6053981259843222     
 Born           1   2.9765212359152561E-002
 Born           2   5.7054858059917193E-005
 end RHOVAL
 [energyloop] Energy ie=          30
 call CALCTMAT
 Born           0   46.362793246313110     
 Born           1   2.2147660529808998E-002
 Born           2   3.2368665148094608E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.4313528630301775     
 Born           1   2.9074286632496990E-002
 Born           2   5.6137122962762403E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5048701601365835     
 Born           1   2.8005035322012761E-002
 Born           2   5.2432611885559021E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1757903435756063     
 Born           1   2.8005035321984877E-002
 Born           2   5.2432611894434748E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0166489533862926     
 Born           1   2.8005035322012980E-002
 Born           2   5.2432611892557804E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5117791074174960     
 Born           1   2.9074286632493035E-002
 Born           2   5.6137122966813382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3459445695366465     
 Born           1   2.8005035321981141E-002
 Born           2   5.2432611890083444E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0166489533819316     
 Born           1   2.8005035321987771E-002
 Born           2   5.2432611894912887E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3460475970163470     
 Born           1   2.9074286632497736E-002
 Born           2   5.6137122960561215E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5048701601367127     
 Born           1   2.8005035322002571E-002
 Born           2   5.2432611892069879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.0166489533862011     
 Born           1   2.8005035321989058E-002
 Born           2   5.2432611888627456E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1757903435746950     
 Born           1   2.8005035322008567E-002
 Born           2   5.2432611885618734E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5117791074172033     
 Born           1   2.9074286632492247E-002
 Born           2   5.6137122964440525E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   635.51472404090589     
 Born           1   2.2147660529808998E-002
 Born           2   3.2368665148094608E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.4313528630301775     
 Born           1   2.9074286632496990E-002
 Born           2   5.6137122962762403E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.5048701601365835     
 Born           1   2.8005035322012761E-002
 Born           2   5.2432611885559021E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1757903435756063     
 Born           1   2.8005035321984877E-002
 Born           2   5.2432611894434748E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   5.0166489533862926     
 Born           1   2.8005035322012980E-002
 Born           2   5.2432611892557804E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.5117791074174960     
 Born           1   2.9074286632493035E-002
 Born           2   5.6137122966813382E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.3459445695366465     
 Born           1   2.8005035321981141E-002
 Born           2   5.2432611890083444E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   5.0166489533819316     
 Born           1   2.8005035321987771E-002
 Born           2   5.2432611894912887E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.3460475970163470     
 Born           1   2.9074286632497736E-002
 Born           2   5.6137122960561215E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.5048701601367127     
 Born           1   2.8005035322002571E-002
 Born           2   5.2432611892069879E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   5.0166489533862011     
 Born           1   2.8005035321989058E-002
 Born           2   5.2432611888627456E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1757903435746950     
 Born           1   2.8005035322008567E-002
 Born           2   5.2432611885618734E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.5117791074172033     
 Born           1   2.9074286632492247E-002
 Born           2   5.6137122964440525E-005
 end RHOVAL
 [energyloop] Energy ie=          31
 call CALCTMAT
 Born           0   37.535907915208725     
 Born           1   2.1622372414989720E-002
 Born           2   3.1775984613671831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   9.1489355086634774     
 Born           1   2.8441430882116869E-002
 Born           2   5.5231537354745831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4248653748512830     
 Born           1   2.7392922467299356E-002
 Born           2   5.1581895693171169E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1063556622711217     
 Born           1   2.7392922467280010E-002
 Born           2   5.1581895699818805E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8564857378197805     
 Born           1   2.7392922467301312E-002
 Born           2   5.1581895693098093E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4316206945645660     
 Born           1   2.8441430882108668E-002
 Born           2   5.5231537351544588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2072027560623013     
 Born           1   2.7392922467283864E-002
 Born           2   5.1581895697407899E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8564857378155359     
 Born           1   2.7392922467274504E-002
 Born           2   5.1581895698550506E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.2073036912195274     
 Born           1   2.8441430882112862E-002
 Born           2   5.5231537352236546E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4248653748513984     
 Born           1   2.7392922467285474E-002
 Born           2   5.1581895698772713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.8564857378196855     
 Born           1   2.7392922467270129E-002
 Born           2   5.1581895696920706E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1063556622702175     
 Born           1   2.7392922467291404E-002
 Born           2   5.1581895693682485E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4316206945642755     
 Born           1   2.8441430882114094E-002
 Born           2   5.5231537353238749E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   608.87728817618176     
 Born           1   2.1622372414989720E-002
 Born           2   3.1775984613671831E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   9.1489355086634774     
 Born           1   2.8441430882116869E-002
 Born           2   5.5231537354745831E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.4248653748512830     
 Born           1   2.7392922467299356E-002
 Born           2   5.1581895693171169E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.1063556622711217     
 Born           1   2.7392922467280010E-002
 Born           2   5.1581895699818805E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.8564857378197805     
 Born           1   2.7392922467301312E-002
 Born           2   5.1581895693098093E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.4316206945645660     
 Born           1   2.8441430882108668E-002
 Born           2   5.5231537351544588E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.2072027560623013     
 Born           1   2.7392922467283864E-002
 Born           2   5.1581895697407899E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.8564857378155359     
 Born           1   2.7392922467274504E-002
 Born           2   5.1581895698550506E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.2073036912195274     
 Born           1   2.8441430882112862E-002
 Born           2   5.5231537352236546E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.4248653748513984     
 Born           1   2.7392922467285474E-002
 Born           2   5.1581895698772713E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.8564857378196855     
 Born           1   2.7392922467270129E-002
 Born           2   5.1581895696920706E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.1063556622702175     
 Born           1   2.7392922467291404E-002
 Born           2   5.1581895693682485E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.4316206945642755     
 Born           1   2.8441430882114094E-002
 Born           2   5.5231537353238749E-005
 end RHOVAL
 [energyloop] Energy ie=          32
 call CALCTMAT
 Born           0   28.517862238574963     
 Born           1   2.1221855535330826E-002
 Born           2   3.1309903618729810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.9249804067541874     
 Born           1   2.7953098721903272E-002
 Born           2   5.4504815759231810E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3655425006592057     
 Born           1   2.6920822004594416E-002
 Born           2   5.0899782988425983E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0548660977774400     
 Born           1   2.6920822004570025E-002
 Born           2   5.0899782992694724E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7377211719148313     
 Born           1   2.6920822004588351E-002
 Born           2   5.0899782994245391E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3721790152180353     
 Born           1   2.7953098721901357E-002
 Born           2   5.4504815760433161E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1043220106147666     
 Born           1   2.6920822004576368E-002
 Born           2   5.0899782988549006E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7377211719106676     
 Born           1   2.6920822004574053E-002
 Born           2   5.0899782988217226E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.1044213070769642     
 Born           1   2.7953098721900292E-002
 Born           2   5.4504815753745205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3655425006593207     
 Born           1   2.6920822004586984E-002
 Born           2   5.0899782992792858E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7377211719147354     
 Born           1   2.6920822004575441E-002
 Born           2   5.0899782987954768E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0548660977765465     
 Born           1   2.6920822004589395E-002
 Born           2   5.0899782989554780E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3721790152177640     
 Born           1   2.7953098721897756E-002
 Born           2   5.4504815758782138E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   590.08631656851958     
 Born           1   2.1221855535330826E-002
 Born           2   3.1309903618729810E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.9249804067541874     
 Born           1   2.7953098721903272E-002
 Born           2   5.4504815759231810E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3655425006592057     
 Born           1   2.6920822004594416E-002
 Born           2   5.0899782988425983E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0548660977774400     
 Born           1   2.6920822004570025E-002
 Born           2   5.0899782992694724E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.7377211719148313     
 Born           1   2.6920822004588351E-002
 Born           2   5.0899782994245391E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3721790152180353     
 Born           1   2.7953098721901357E-002
 Born           2   5.4504815760433161E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.1043220106147666     
 Born           1   2.6920822004576368E-002
 Born           2   5.0899782988549006E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.7377211719106676     
 Born           1   2.6920822004574053E-002
 Born           2   5.0899782988217226E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.1044213070769642     
 Born           1   2.7953098721900292E-002
 Born           2   5.4504815753745205E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3655425006593207     
 Born           1   2.6920822004586984E-002
 Born           2   5.0899782992792858E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.7377211719147354     
 Born           1   2.6920822004575441E-002
 Born           2   5.0899782987954768E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0548660977765465     
 Born           1   2.6920822004589395E-002
 Born           2   5.0899782989554780E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3721790152177640     
 Born           1   2.7953098721897756E-002
 Born           2   5.4504815758782138E-005
 end RHOVAL
 [energyloop] Energy ie=          33
 call CALCTMAT
 Born           0   19.611570702447807     
 Born           1   2.0987096579742341E-002
 Born           2   3.1032187561160990E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.7913769044816803     
 Born           1   2.7664928460674497E-002
 Born           2   5.4067109875551883E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3313021035598362     
 Born           1   2.6642301801508259E-002
 Born           2   5.0489120642219105E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0251455413697621     
 Born           1   2.6642301801495731E-002
 Born           2   5.0489120633509147E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6691701673038066     
 Born           1   2.6642301801508953E-002
 Born           2   5.0489120644256315E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3378684146876303     
 Born           1   2.7664928460673976E-002
 Born           2   5.4067109879678357E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0449389510076887     
 Born           1   2.6642301801496175E-002
 Born           2   5.0489120637601800E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6691701672997059     
 Born           1   2.6642301801492459E-002
 Born           2   5.0489120636494342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.0450372725530892     
 Born           1   2.7664928460679538E-002
 Born           2   5.4067109875167703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3313021035599486     
 Born           1   2.6642301801508554E-002
 Born           2   5.0489120638200802E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6691701673037116     
 Born           1   2.6642301801492432E-002
 Born           2   5.0489120641178834E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.0251455413688810     
 Born           1   2.6642301801507378E-002
 Born           2   5.0489120635824088E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3378684146873638     
 Born           1   2.7664928460679757E-002
 Born           2   5.4067109876320027E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   579.56673759184309     
 Born           1   2.0987096579742341E-002
 Born           2   3.1032187561160990E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.7913769044816803     
 Born           1   2.7664928460674497E-002
 Born           2   5.4067109875551883E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.3313021035598362     
 Born           1   2.6642301801508259E-002
 Born           2   5.0489120642219105E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   2.0251455413697621     
 Born           1   2.6642301801495731E-002
 Born           2   5.0489120633509147E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.6691701673038066     
 Born           1   2.6642301801508953E-002
 Born           2   5.0489120644256315E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.3378684146876303     
 Born           1   2.7664928460673976E-002
 Born           2   5.4067109879678357E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   4.0449389510076887     
 Born           1   2.6642301801496175E-002
 Born           2   5.0489120637601800E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.6691701672997059     
 Born           1   2.6642301801492459E-002
 Born           2   5.0489120636494342E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   4.0450372725530892     
 Born           1   2.7664928460679538E-002
 Born           2   5.4067109875167703E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.3313021035599486     
 Born           1   2.6642301801508554E-002
 Born           2   5.0489120638200802E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.6691701673037116     
 Born           1   2.6642301801492432E-002
 Born           2   5.0489120641178834E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   2.0251455413688810     
 Born           1   2.6642301801507378E-002
 Born           2   5.0489120635824088E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.3378684146873638     
 Born           1   2.7664928460679757E-002
 Born           2   5.4067109876320027E-005
 end RHOVAL
 [energyloop] Energy ie=          34
 call CALCTMAT
 Born           0   48.322342747188380     
 Born           1   2.0044042047695568E-002
 Born           2   2.9890174779049435E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.2445830401053453     
 Born           1   2.6495440186167799E-002
 Born           2   5.2239164279777586E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1968289004141024     
 Born           1   2.5512393102501654E-002
 Born           2   4.8775112941710854E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9084144884674268     
 Born           1   2.5512393102479811E-002
 Born           2   4.8775112935425680E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3999381590990012     
 Born           1   2.5512393102499430E-002
 Born           2   4.8775112940552587E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2031096363614799     
 Born           1   2.6495440186161477E-002
 Born           2   5.2239164287573148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8117124972163983     
 Born           1   2.5512393102479023E-002
 Born           2   4.8775112942657972E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3999381590951074     
 Born           1   2.5512393102484054E-002
 Born           2   4.8775112935124746E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.8118068140378636     
 Born           1   2.6495440186163500E-002
 Born           2   5.2239164279642386E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.1968289004142059     
 Born           1   2.5512393102502300E-002
 Born           2   4.8775112934625301E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.3999381590989248     
 Born           1   2.5512393102483922E-002
 Born           2   4.8775112938304142E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.9084144884665841     
 Born           1   2.5512393102506917E-002
 Born           2   4.8775112934754694E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2031096363612401     
 Born           1   2.6495440186170598E-002
 Born           2   5.2239164284780569E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   540.27599770544691     
 Born           1   2.0044042047695568E-002
 Born           2   2.9890174779049435E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.2445830401053453     
 Born           1   2.6495440186167799E-002
 Born           2   5.2239164279777586E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   2.1968289004141024     
 Born           1   2.5512393102501654E-002
 Born           2   4.8775112941710854E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.9084144884674268     
 Born           1   2.5512393102479811E-002
 Born           2   4.8775112935425680E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   4.3999381590990012     
 Born           1   2.5512393102499430E-002
 Born           2   4.8775112940552587E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   2.2031096363614799     
 Born           1   2.6495440186161477E-002
 Born           2   5.2239164287573148E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.8117124972163983     
 Born           1   2.5512393102479023E-002
 Born           2   4.8775112942657972E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   4.3999381590951074     
 Born           1   2.5512393102484054E-002
 Born           2   4.8775112935124746E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.8118068140378636     
 Born           1   2.6495440186163500E-002
 Born           2   5.2239164279642386E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   2.1968289004142059     
 Born           1   2.5512393102502300E-002
 Born           2   4.8775112934625301E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   4.3999381590989248     
 Born           1   2.5512393102483922E-002
 Born           2   4.8775112938304142E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.9084144884665841     
 Born           1   2.5512393102506917E-002
 Born           2   4.8775112934754694E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   2.2031096363612401     
 Born           1   2.6495440186170598E-002
 Born           2   5.2239164284780569E-005
 end RHOVAL
 [energyloop] Energy ie=          35
 call CALCTMAT
 Born           0   120.58779670877504     
 Born           1   1.6674468542705437E-002
 Born           2   2.5593797905377011E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   6.2972756420795042     
 Born           1   2.2211842822365106E-002
 Born           2   4.5121172898918588E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7417357285872503     
 Born           1   2.1377182162629606E-002
 Born           2   4.2108701064864951E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5132869132997855     
 Born           1   2.1377182162618410E-002
 Born           2   4.2108701062798713E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4886965705544619     
 Born           1   2.1377182162633079E-002
 Born           2   4.2108701065280343E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7469613123918220     
 Born           1   2.2211842822359551E-002
 Born           2   4.5121172903523703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0223236642615716     
 Born           1   2.1377182162617914E-002
 Born           2   4.2108701063884229E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4886965705512902     
 Born           1   2.1377182162621373E-002
 Born           2   4.2108701060815598E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0224028456901983     
 Born           1   2.2211842822366348E-002
 Born           2   4.5121172898055414E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7417357285873376     
 Born           1   2.1377182162634109E-002
 Born           2   4.2108701061777679E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.4886965705544095     
 Born           1   2.1377182162617352E-002
 Born           2   4.2108701065170784E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5132869132990752     
 Born           1   2.1377182162634269E-002
 Born           2   4.2108701061486381E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.7469613123916181     
 Born           1   2.2211842822361459E-002
 Born           2   4.5121172906098582E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   426.66060485365148     
 Born           1   1.6674468542705437E-002
 Born           2   2.5593797905377011E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   6.2972756420795042     
 Born           1   2.2211842822365106E-002
 Born           2   4.5121172898918588E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.7417357285872503     
 Born           1   2.1377182162629606E-002
 Born           2   4.2108701064864951E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.5132869132997855     
 Born           1   2.1377182162618410E-002
 Born           2   4.2108701062798713E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.4886965705544619     
 Born           1   2.1377182162633079E-002
 Born           2   4.2108701065280343E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.7469613123918220     
 Born           1   2.2211842822359551E-002
 Born           2   4.5121172903523703E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   3.0223236642615716     
 Born           1   2.1377182162617914E-002
 Born           2   4.2108701063884229E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.4886965705512902     
 Born           1   2.1377182162621373E-002
 Born           2   4.2108701060815598E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   3.0224028456901983     
 Born           1   2.2211842822366348E-002
 Born           2   4.5121172898055414E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.7417357285873376     
 Born           1   2.1377182162634109E-002
 Born           2   4.2108701061777679E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.4886965705544095     
 Born           1   2.1377182162617352E-002
 Born           2   4.2108701065170784E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.5132869132990752     
 Born           1   2.1377182162634269E-002
 Born           2   4.2108701061486381E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.7469613123916181     
 Born           1   2.2211842822361459E-002
 Born           2   4.5121172906098582E-005
 end RHOVAL
 [energyloop] Energy ie=          36
 call CALCTMAT
 Born           0   91.844784016656575     
 Born           1   1.3460687620807453E-002
 Born           2   2.1308813728686162E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.6071249278680861     
 Born           1   1.8033772313129026E-002
 Born           2   3.7816638337022128E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3321418707347346     
 Born           1   1.7346791927605999E-002
 Born           2   3.5273906748066286E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1575760912279238     
 Born           1   1.7346791927590314E-002
 Born           2   3.5273906751053419E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6684605257887530     
 Born           1   1.7346791927599393E-002
 Born           2   3.5273906754711815E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3363192356706506     
 Born           1   1.8033772313130289E-002
 Born           2   3.7816638331233369E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3117584762568173     
 Born           1   1.7346791927587160E-002
 Born           2   3.5273906754928656E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6684605257862786     
 Born           1   1.7346791927589405E-002
 Born           2   3.5273906748700206E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3118222732725240     
 Born           1   1.8033772313131476E-002
 Born           2   3.7816638333396055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3321418707348018     
 Born           1   1.7346791927606065E-002
 Born           2   3.5273906744527349E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6684605257887228     
 Born           1   1.7346791927590720E-002
 Born           2   3.5273906746599611E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1575760912273483     
 Born           1   1.7346791927603144E-002
 Born           2   3.5273906748122278E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3363192356705043     
 Born           1   1.8033772313133422E-002
 Born           2   3.7816638329253481E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   347.25989080215214     
 Born           1   1.3460687620807453E-002
 Born           2   2.1308813728686162E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.6071249278680861     
 Born           1   1.8033772313129026E-002
 Born           2   3.7816638337022128E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3321418707347346     
 Born           1   1.7346791927605999E-002
 Born           2   3.5273906748066286E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1575760912279238     
 Born           1   1.7346791927590314E-002
 Born           2   3.5273906751053419E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6684605257887530     
 Born           1   1.7346791927599393E-002
 Born           2   3.5273906754711815E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3363192356706506     
 Born           1   1.8033772313130289E-002
 Born           2   3.7816638331233369E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3117584762568173     
 Born           1   1.7346791927587160E-002
 Born           2   3.5273906754928656E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6684605257862786     
 Born           1   1.7346791927589405E-002
 Born           2   3.5273906748700206E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3118222732725240     
 Born           1   1.8033772313131476E-002
 Born           2   3.7816638333396055E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3321418707348018     
 Born           1   1.7346791927606065E-002
 Born           2   3.5273906744527349E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6684605257887228     
 Born           1   1.7346791927590720E-002
 Born           2   3.5273906746599611E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1575760912273483     
 Born           1   1.7346791927603144E-002
 Born           2   3.5273906748122278E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3363192356705043     
 Born           1   1.8033772313133422E-002
 Born           2   3.7816638329253481E-005
 end RHOVAL
 [energyloop] Energy ie=          37
 call CALCTMAT
 Born           0   28.644724484888012     
 Born           1   1.3238493460980591E-002
 Born           2   2.1194185136248079E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   4.7691998336724177     
 Born           1   1.7785350450185550E-002
 Born           2   3.7712697375737657E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2704964317404461     
 Born           1   1.7104153375107480E-002
 Born           2   3.5171554630184078E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1041471407040198     
 Born           1   1.7104153375092239E-002
 Born           2   3.5171554633631732E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5451324702724998     
 Born           1   1.7104153375109035E-002
 Born           2   3.5171554627382642E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2746366264220941     
 Born           1   1.7785350450189443E-002
 Born           2   3.7712697373962831E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2049344438843899     
 Born           1   1.7104153375092364E-002
 Born           2   3.5171554630386268E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5451324702700662     
 Born           1   1.7104153375098539E-002
 Born           2   3.5171554630709055E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2049981040040976     
 Born           1   1.7785350450191358E-002
 Born           2   3.7712697369608946E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2704964317405014     
 Born           1   1.7104153375109527E-002
 Born           2   3.5171554626770745E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5451324702724367     
 Born           1   1.7104153375095431E-002
 Born           2   3.5171554628853728E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1041471407034298     
 Born           1   1.7104153375109482E-002
 Born           2   3.5171554626457532E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2746366264219409     
 Born           1   1.7785350450180940E-002
 Born           2   3.7712697376488528E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   322.72550127798661     
 Born           1   1.3238493460980591E-002
 Born           2   2.1194185136248079E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   4.7691998336724177     
 Born           1   1.7785350450185550E-002
 Born           2   3.7712697375737657E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.2704964317404461     
 Born           1   1.7104153375107480E-002
 Born           2   3.5171554630184078E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1041471407040198     
 Born           1   1.7104153375092239E-002
 Born           2   3.5171554633631732E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.5451324702724998     
 Born           1   1.7104153375109035E-002
 Born           2   3.5171554627382642E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.2746366264220941     
 Born           1   1.7785350450189443E-002
 Born           2   3.7712697373962831E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2049344438843899     
 Born           1   1.7104153375092364E-002
 Born           2   3.5171554630386268E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.5451324702700662     
 Born           1   1.7104153375098539E-002
 Born           2   3.5171554630709055E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2049981040040976     
 Born           1   1.7785350450191358E-002
 Born           2   3.7712697369608946E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.2704964317405014     
 Born           1   1.7104153375109527E-002
 Born           2   3.5171554626770745E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.5451324702724367     
 Born           1   1.7104153375095431E-002
 Born           2   3.5171554628853728E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1041471407034298     
 Born           1   1.7104153375109482E-002
 Born           2   3.5171554626457532E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.2746366264219409     
 Born           1   1.7785350450180940E-002
 Born           2   3.7712697376488528E-005
 end RHOVAL
 [energyloop] Energy ie=          38
 call CALCTMAT
 Born           0   41.265089956572169     
 Born           1   1.4186061823014167E-002
 Born           2   2.2873835391963033E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   5.8758908512406078     
 Born           1   1.9125124376970320E-002
 Born           2   4.0819230259736025E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3156008135923596     
 Born           1   1.8389712328566336E-002
 Born           2   3.8066437340494119E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1435728411473618     
 Born           1   1.8389712328563013E-002
 Born           2   3.8066437331889328E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6357443279785699     
 Born           1   1.8389712328573123E-002
 Born           2   3.8066437333633051E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3201440378130522     
 Born           1   1.9125124376975416E-002
 Born           2   4.0819230253411298E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2834651049088857     
 Born           1   1.8389712328556317E-002
 Born           2   3.8066437330618250E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6357443279759787     
 Born           1   1.8389712328562801E-002
 Born           2   3.8066437335086667E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.2835356510022207     
 Born           1   1.9125124376971371E-002
 Born           2   4.0819230256954938E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3156008135924235     
 Born           1   1.8389712328571672E-002
 Born           2   3.8066437334076171E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6357443279785362     
 Born           1   1.8389712328557541E-002
 Born           2   3.8066437338866874E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1435728411467232     
 Born           1   1.8389712328574906E-002
 Born           2   3.8066437332079850E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3201440378128968     
 Born           1   1.9125124376970195E-002
 Born           2   4.0819230258138203E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   295.60426104808874     
 Born           1   1.4186061823014167E-002
 Born           2   2.2873835391963033E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   5.8758908512406078     
 Born           1   1.9125124376970320E-002
 Born           2   4.0819230259736025E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3156008135923596     
 Born           1   1.8389712328566336E-002
 Born           2   3.8066437340494119E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1435728411473618     
 Born           1   1.8389712328563013E-002
 Born           2   3.8066437331889328E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.6357443279785699     
 Born           1   1.8389712328573123E-002
 Born           2   3.8066437333633051E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3201440378130522     
 Born           1   1.9125124376975416E-002
 Born           2   4.0819230253411298E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.2834651049088857     
 Born           1   1.8389712328556317E-002
 Born           2   3.8066437330618250E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.6357443279759787     
 Born           1   1.8389712328562801E-002
 Born           2   3.8066437335086667E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.2835356510022207     
 Born           1   1.9125124376971371E-002
 Born           2   4.0819230256954938E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3156008135924235     
 Born           1   1.8389712328571672E-002
 Born           2   3.8066437334076171E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.6357443279785362     
 Born           1   1.8389712328557541E-002
 Born           2   3.8066437338866874E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1435728411467232     
 Born           1   1.8389712328574906E-002
 Born           2   3.8066437332079850E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3201440378128968     
 Born           1   1.9125124376970195E-002
 Born           2   4.0819230258138203E-005
 end RHOVAL
 [energyloop] Energy ie=          39
 call CALCTMAT
 Born           0   46.723937441934197     
 Born           1   1.5201731901600912E-002
 Born           2   2.4661996316938825E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   7.1779719393618606     
 Born           1   2.0570635690984062E-002
 Born           2   4.4149815615598125E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3664437076638478     
 Born           1   1.9776957273699484E-002
 Born           2   4.1170343160131232E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1880020840419376     
 Born           1   1.9776957273683775E-002
 Born           2   4.1170343160796024E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7378704294175091     
 Born           1   1.9776957273699415E-002
 Born           2   4.1170343161392965E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3714271517887227     
 Born           1   2.0570635690982303E-002
 Born           2   4.4149815606513879E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3719732968193359     
 Born           1   1.9776957273685995E-002
 Born           2   4.1170343158580064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7378704294147114     
 Born           1   1.9776957273680736E-002
 Born           2   4.1170343161380090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.3720513500542229     
 Born           1   2.0570635690981328E-002
 Born           2   4.4149815615745508E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3664437076639153     
 Born           1   1.9776957273694610E-002
 Born           2   4.1170343167043468E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.7378704294174403     
 Born           1   1.9776957273683168E-002
 Born           2   4.1170343163463209E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.1880020840412020     
 Born           1   1.9776957273699960E-002
 Born           2   4.1170343160787655E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3714271517885561     
 Born           1   2.0570635690983181E-002
 Born           2   4.4149815610194102E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   261.47460765581519     
 Born           1   1.5201731901600912E-002
 Born           2   2.4661996316938825E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   7.1779719393618606     
 Born           1   2.0570635690984062E-002
 Born           2   4.4149815615598125E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.3664437076638478     
 Born           1   1.9776957273699484E-002
 Born           2   4.1170343160131232E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.1880020840419376     
 Born           1   1.9776957273683775E-002
 Born           2   4.1170343160796024E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.7378704294175091     
 Born           1   1.9776957273699415E-002
 Born           2   4.1170343161392965E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.3714271517887227     
 Born           1   2.0570635690982303E-002
 Born           2   4.4149815606513879E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.3719732968193359     
 Born           1   1.9776957273685995E-002
 Born           2   4.1170343158580064E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.7378704294147114     
 Born           1   1.9776957273680736E-002
 Born           2   4.1170343161380090E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.3720513500542229     
 Born           1   2.0570635690981328E-002
 Born           2   4.4149815615745508E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.3664437076639153     
 Born           1   1.9776957273694610E-002
 Born           2   4.1170343167043468E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.7378704294174403     
 Born           1   1.9776957273683168E-002
 Born           2   4.1170343163463209E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.1880020840412020     
 Born           1   1.9776957273699960E-002
 Born           2   4.1170343160787655E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.3714271517885561     
 Born           1   2.0570635690983181E-002
 Born           2   4.4149815610194102E-005
 end RHOVAL
 [energyloop] Energy ie=          40
 call CALCTMAT
 Born           0   52.944455970925048     
 Born           1   1.6236277706723586E-002
 Born           2   2.6473062066229687E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   8.6356547288365206     
 Born           1   2.2054726236584714E-002
 Born           2   4.7551246807291075E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4207717083663236     
 Born           1   2.1201427041033626E-002
 Born           2   4.4340485701628994E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2354639550627864     
 Born           1   2.1201427041017521E-002
 Born           2   4.4340485696688040E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8469824533026351     
 Born           1   2.1201427041038709E-002
 Born           2   4.4340485699862212E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4262110575010121     
 Born           1   2.2054726236579916E-002
 Born           2   4.7551246809755074E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4665343263295214     
 Born           1   2.1201427041017764E-002
 Born           2   4.4340485702042454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8469824532996375     
 Born           1   2.1201427041022451E-002
 Born           2   4.4340485692379089E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.4666201388825701     
 Born           1   2.2054726236582584E-002
 Born           2   4.7551246808384249E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4207717083663955     
 Born           1   2.1201427041035503E-002
 Born           2   4.4340485700332383E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.8469824533025752     
 Born           1   2.1201427041019783E-002
 Born           2   4.4340485701406875E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2354639550619790     
 Born           1   2.1201427041033827E-002
 Born           2   4.4340485701500204E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4262110575008364     
 Born           1   2.2054726236580079E-002
 Born           2   4.7551246813954046E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   256.86690660121212     
 Born           1   1.6236277706723586E-002
 Born           2   2.6473062066229687E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   8.6356547288365206     
 Born           1   2.2054726236584714E-002
 Born           2   4.7551246807291075E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4207717083663236     
 Born           1   2.1201427041033626E-002
 Born           2   4.4340485701628994E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2354639550627864     
 Born           1   2.1201427041017521E-002
 Born           2   4.4340485696688040E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.8469824533026351     
 Born           1   2.1201427041038709E-002
 Born           2   4.4340485699862212E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4262110575010121     
 Born           1   2.2054726236579916E-002
 Born           2   4.7551246809755074E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.4665343263295214     
 Born           1   2.1201427041017764E-002
 Born           2   4.4340485702042454E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.8469824532996375     
 Born           1   2.1201427041022451E-002
 Born           2   4.4340485692379089E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.4666201388825701     
 Born           1   2.2054726236582584E-002
 Born           2   4.7551246808384249E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4207717083663955     
 Born           1   2.1201427041035503E-002
 Born           2   4.4340485700332383E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.8469824533025752     
 Born           1   2.1201427041019783E-002
 Born           2   4.4340485701406875E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2354639550619790     
 Born           1   2.1201427041033827E-002
 Born           2   4.4340485701500204E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4262110575008364     
 Born           1   2.2054726236580079E-002
 Born           2   4.7551246813954046E-005
 end RHOVAL
 [energyloop] Energy ie=          41
 call CALCTMAT
 Born           0   59.575979555928797     
 Born           1   1.7202914945361601E-002
 Born           2   2.8157556614013085E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   10.133455451804874     
 Born           1   2.3453897250870357E-002
 Born           2   5.0744430426650384E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4738256426329277     
 Born           1   2.2544545198683430E-002
 Born           2   4.7316712355796257E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2818010298259719     
 Born           1   2.2544545198665188E-002
 Born           2   4.7316712358496110E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9535224064846513     
 Born           1   2.2544545198685925E-002
 Born           2   4.7316712359588708E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4796969496029839     
 Born           1   2.3453897250872800E-002
 Born           2   5.0744430429027382E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5588648912623086     
 Born           1   2.2544545198667269E-002
 Born           2   4.7316712358333148E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9535224064814716     
 Born           1   2.2544545198669958E-002
 Born           2   4.7316712356257104E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.5589580409918766     
 Born           1   2.3453897250869511E-002
 Born           2   5.0744430427386754E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4738256426330012     
 Born           1   2.2544545198683728E-002
 Born           2   4.7316712352145335E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.9535224064846086     
 Born           1   2.2544545198674180E-002
 Born           2   4.7316712359193090E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.2818010298251135     
 Born           1   2.2544545198685297E-002
 Born           2   4.7316712358635837E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.4796969496027916     
 Born           1   2.3453897250872872E-002
 Born           2   5.0744430417777619E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   260.58690735190953     
 Born           1   1.7202914945361601E-002
 Born           2   2.8157556614013085E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   10.133455451804874     
 Born           1   2.3453897250870357E-002
 Born           2   5.0744430426650384E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.4738256426329277     
 Born           1   2.2544545198683430E-002
 Born           2   4.7316712355796257E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.2818010298259719     
 Born           1   2.2544545198665188E-002
 Born           2   4.7316712358496110E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   2.9535224064846513     
 Born           1   2.2544545198685925E-002
 Born           2   4.7316712359588708E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.4796969496029839     
 Born           1   2.3453897250872800E-002
 Born           2   5.0744430429027382E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.5588648912623086     
 Born           1   2.2544545198667269E-002
 Born           2   4.7316712358333148E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   2.9535224064814716     
 Born           1   2.2544545198669958E-002
 Born           2   4.7316712356257104E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.5589580409918766     
 Born           1   2.3453897250869511E-002
 Born           2   5.0744430427386754E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.4738256426330012     
 Born           1   2.2544545198683728E-002
 Born           2   4.7316712352145335E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   2.9535224064846086     
 Born           1   2.2544545198674180E-002
 Born           2   4.7316712359193090E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.2818010298251135     
 Born           1   2.2544545198685297E-002
 Born           2   4.7316712358635837E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.4796969496027916     
 Born           1   2.3453897250872872E-002
 Born           2   5.0744430417777619E-005
 end RHOVAL
 [energyloop] Energy ie=          42
 call CALCTMAT
 Born           0   65.877120557572781     
 Born           1   1.7977636048300334E-002
 Born           2   2.9502893583423886E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   11.459380625827210     
 Born           1   2.4585929926992892E-002
 Born           2   5.3319435498751342E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5180740382864462     
 Born           1   2.3631327328113950E-002
 Born           2   4.9716875026772370E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3204382250187860     
 Born           1   2.3631327328091131E-002
 Born           2   4.9716875027601649E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0423692387749903     
 Born           1   2.3631327328107909E-002
 Born           2   4.9716875033482660E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5242952751924639     
 Born           1   2.4585929926993447E-002
 Born           2   5.3319435494303307E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6358610147525430     
 Born           1   2.3631327328091541E-002
 Born           2   4.9716875029746703E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0423692387716739     
 Born           1   2.3631327328095822E-002
 Born           2   4.9716875029432718E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6359600965985623     
 Born           1   2.4585929926997579E-002
 Born           2   5.3319435492522492E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5180740382865117     
 Born           1   2.3631327328109318E-002
 Born           2   4.9716875036212593E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0423692387749410     
 Born           1   2.3631327328092994E-002
 Born           2   4.9716875028816071E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3204382250178577     
 Born           1   2.3631327328114852E-002
 Born           2   4.9716875026189937E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5242952751922840     
 Born           1   2.4585929926999147E-002
 Born           2   5.3319435493659345E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   264.65969769502442     
 Born           1   1.7977636048300334E-002
 Born           2   2.9502893583423886E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   11.459380625827210     
 Born           1   2.4585929926992892E-002
 Born           2   5.3319435498751342E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5180740382864462     
 Born           1   2.3631327328113950E-002
 Born           2   4.9716875026772370E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3204382250187860     
 Born           1   2.3631327328091131E-002
 Born           2   4.9716875027601649E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0423692387749903     
 Born           1   2.3631327328107909E-002
 Born           2   4.9716875033482660E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5242952751924639     
 Born           1   2.4585929926993447E-002
 Born           2   5.3319435494303307E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6358610147525430     
 Born           1   2.3631327328091541E-002
 Born           2   4.9716875029746703E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0423692387716739     
 Born           1   2.3631327328095822E-002
 Born           2   4.9716875029432718E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6359600965985623     
 Born           1   2.4585929926997579E-002
 Born           2   5.3319435492522492E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5180740382865117     
 Born           1   2.3631327328109318E-002
 Born           2   4.9716875036212593E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0423692387749410     
 Born           1   2.3631327328092994E-002
 Born           2   4.9716875028816071E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3204382250178577     
 Born           1   2.3631327328114852E-002
 Born           2   4.9716875026189937E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5242952751922840     
 Born           1   2.4585929926999147E-002
 Born           2   5.3319435493659345E-005
 end RHOVAL
 [energyloop] Energy ie=          43
 call CALCTMAT
 Born           0   70.742837705774988     
 Born           1   1.8423696561386944E-002
 Born           2   3.0275272414340205E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   12.337231468211931     
 Born           1   2.5244616696925268E-002
 Born           2   5.4813548956533353E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5446187840534282     
 Born           1   2.4263733204781469E-002
 Born           2   5.1109591300740313E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3436105052461049     
 Born           1   2.4263733204772039E-002
 Born           2   5.1109591301175525E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0956616245645288     
 Born           1   2.4263733204783436E-002
 Born           2   5.1109591300664961E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5510428493177253     
 Born           1   2.5244616696932377E-002
 Born           2   5.4813548951424985E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6820443355245720     
 Born           1   2.4263733204768188E-002
 Born           2   5.1109591297482035E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0956616245611106     
 Born           1   2.4263733204771182E-002
 Born           2   5.1109591300325064E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   2.6821468475567443     
 Born           1   2.5244616696927638E-002
 Born           2   5.4813548954986454E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5446187840535033     
 Born           1   2.4263733204784199E-002
 Born           2   5.1109591300301272E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   3.0956616245644710     
 Born           1   2.4263733204766342E-002
 Born           2   5.1109591298031698E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.3436105052451395     
 Born           1   2.4263733204796366E-002
 Born           2   5.1109591289500247E-005
 call CALCTMAT
 call CALCTMAT
 Born           0   1.5510428493175372     
 Born           1   2.5244616696932159E-002
 Born           2   5.4813548945008026E-005
 call CALCTMAT
 call gdyson
 end call gdyson
 call RHOVAL, iatom:           1
 Born           0   269.19719975738622     
 Born           1   1.8423696561386944E-002
 Born           2   3.0275272414340205E-005
 end RHOVAL
 call RHOVAL, iatom:           2
 Born           0   12.337231468211931     
 Born           1   2.5244616696925268E-002
 Born           2   5.4813548956533353E-005
 end RHOVAL
 call RHOVAL, iatom:           3
 Born           0   1.5446187840534282     
 Born           1   2.4263733204781469E-002
 Born           2   5.1109591300740313E-005
 end RHOVAL
 call RHOVAL, iatom:           4
 Born           0   1.3436105052461049     
 Born           1   2.4263733204772039E-002
 Born           2   5.1109591301175525E-005
 end RHOVAL
 call RHOVAL, iatom:           5
 Born           0   3.0956616245645288     
 Born           1   2.4263733204783436E-002
 Born           2   5.1109591300664961E-005
 end RHOVAL
 call RHOVAL, iatom:           6
 Born           0   1.5510428493177253     
 Born           1   2.5244616696932377E-002
 Born           2   5.4813548951424985E-005
 end RHOVAL
 call RHOVAL, iatom:           7
 Born           0   2.6820443355245720     
 Born           1   2.4263733204768188E-002
 Born           2   5.1109591297482035E-005
 end RHOVAL
 call RHOVAL, iatom:           8
 Born           0   3.0956616245611106     
 Born           1   2.4263733204771182E-002
 Born           2   5.1109591300325064E-005
 end RHOVAL
 call RHOVAL, iatom:           9
 Born           0   2.6821468475567443     
 Born           1   2.5244616696927638E-002
 Born           2   5.4813548954986454E-005
 end RHOVAL
 call RHOVAL, iatom:          10
 Born           0   1.5446187840535033     
 Born           1   2.4263733204784199E-002
 Born           2   5.1109591300301272E-005
 end RHOVAL
 call RHOVAL, iatom:          11
 Born           0   3.0956616245644710     
 Born           1   2.4263733204766342E-002
 Born           2   5.1109591298031698E-005
 end RHOVAL
 call RHOVAL, iatom:          12
 Born           0   1.3436105052451395     
 Born           1   2.4263733204796366E-002
 Born           2   5.1109591289500247E-005
 end RHOVAL
 call RHOVAL, iatom:          13
 Born           0   1.5510428493175372     
 Born           1   2.5244616696932159E-002
 Born           2   5.4813548945008026E-005
 end RHOVAL
10.11.2023 12:16:24:  <<<<<<<<<<<<<<<<<<<  end energyloop <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:16:24:  >>>>>>>>>>>>>>>>>>>>>  WRMOMS >>>>>>>>>>>>>>>>>>>>> 

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.71264172
          p =  0.74921511
          d =  9.54771566
          ns   9.54771566
          -------------------
          TOT 11.00620466
   ==========================
      2   s =  0.70970543
          p =  0.70573663
          d =  9.54063054
          ns   9.54063054
          -------------------
          TOT 10.95245329
   ==========================
      3   s =  0.70969786
          p =  0.70573189
          d =  9.54063023
          ns   9.54063023
          -------------------
          TOT 10.95244104
   ==========================
      4   s =  0.70969786
          p =  0.70573189
          d =  9.54063023
          ns   9.54063023
          -------------------
          TOT 10.95244104
   ==========================
      5   s =  0.70969786
          p =  0.70573189
          d =  9.54063023
          ns   9.54063023
          -------------------
          TOT 10.95244104
   ==========================
      6   s =  0.70970543
          p =  0.70573663
          d =  9.54063054
          ns   9.54063054
          -------------------
          TOT 10.95245329
   ==========================
      7   s =  0.70969786
          p =  0.70573189
          d =  9.54063023
          ns   9.54063023
          -------------------
          TOT 10.95244104
   ==========================
      8   s =  0.70969786
          p =  0.70573189
          d =  9.54063023
          ns   9.54063023
          -------------------
          TOT 10.95244104
   ==========================
      9   s =  0.70970543
          p =  0.70573663
          d =  9.54063054
          ns   9.54063054
          -------------------
          TOT 10.95245329
   ==========================
     10   s =  0.70969786
          p =  0.70573189
          d =  9.54063023
          ns   9.54063023
          -------------------
          TOT 10.95244104
   ==========================
     11   s =  0.70969786
          p =  0.70573189
          d =  9.54063023
          ns   9.54063023
          -------------------
          TOT 10.95244104
   ==========================
     12   s =  0.70969786
          p =  0.70573189
          d =  9.54063023
          ns   9.54063023
          -------------------
          TOT 10.95244104
   ==========================
     13   s =  0.70970543
          p =  0.70573663
          d =  9.54063054
          ns   9.54063054
          -------------------
          TOT 10.95245329

############################################

10.11.2023 12:16:24:  <<<<<<<<<<<<<<<<<<<  end WRMOMS <<<<<<<<<<<<<<<<<<< 
10.11.2023 12:16:24:  >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>>
 ----------------------------------------------------
 -------           MODULE RHOCORE             -------
 ----------------------------------------------------
 ATOM           1
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           2
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           3
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           4
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           5
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           6
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           7
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           8
    nuclear charge   29.000000         core charge =    18.000000
 ATOM           9
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          10
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          11
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          12
    nuclear charge   29.000000         core charge =    18.000000
 ATOM          13
    nuclear charge   29.000000         core charge =    18.000000
10.11.2023 12:16:24:  <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:24:  >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>>
  Atom    1 charge in wigner seitz cell =   29.006205
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =     0.006205

  Atom    2 charge in wigner seitz cell =   28.952453
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.047547

  Atom    3 charge in wigner seitz cell =   28.952441
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.047559

  Atom    4 charge in wigner seitz cell =   28.952441
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.047559

  Atom    5 charge in wigner seitz cell =   28.952441
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.047559

  Atom    6 charge in wigner seitz cell =   28.952453
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.047547

  Atom    7 charge in wigner seitz cell =   28.952441
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.047559

  Atom    8 charge in wigner seitz cell =   28.952441
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.047559

  Atom    9 charge in wigner seitz cell =   28.952453
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.047547

  Atom   10 charge in wigner seitz cell =   28.952441
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.047559

  Atom   11 charge in wigner seitz cell =   28.952441
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.047559

  Atom   12 charge in wigner seitz cell =   28.952441
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.047559

  Atom   13 charge in wigner seitz cell =   28.952453
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  20 charge neutrality in unit cell =    -0.047547

                    TOTAL mag. moment in unit cell =     0.000000
10.11.2023 12:16:24:  <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:24:  >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:24:  <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:24:  >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 
10.11.2023 12:16:24:  <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:24:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:24:  >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:24:  >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>>
  SPHERE : read LEBEDEV mesh
 SPHERE for GGA: read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
10.11.2023 12:16:25:  <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:25:  >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:25:  <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:25:  >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:25:  <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:25:  >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>>
      rms-error for atom  1 :v+ + v- =  3.2715D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.2432D-02
      rms-error for atom  2 :v+ + v- =  3.0612D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.2601D-02
      rms-error for atom  3 :v+ + v- =  3.0605D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.2603D-02
      rms-error for atom  4 :v+ + v- =  3.0605D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.2603D-02
      rms-error for atom  5 :v+ + v- =  3.0605D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.2603D-02
      rms-error for atom  6 :v+ + v- =  3.0612D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  1.2601D-02
      rms-error for atom  7 :v+ + v- =  3.0605D-03
      rms-error non spherical contribution for atom   7 :v+ + v- =  1.2603D-02
      rms-error for atom  8 :v+ + v- =  3.0605D-03
      rms-error non spherical contribution for atom   8 :v+ + v- =  1.2603D-02
      rms-error for atom  9 :v+ + v- =  3.0612D-03
      rms-error non spherical contribution for atom   9 :v+ + v- =  1.2601D-02
      rms-error for atom 10 :v+ + v- =  3.0605D-03
      rms-error non spherical contribution for atom  10 :v+ + v- =  1.2603D-02
      rms-error for atom 11 :v+ + v- =  3.0605D-03
      rms-error non spherical contribution for atom  11 :v+ + v- =  1.2603D-02
      rms-error for atom 12 :v+ + v- =  3.0605D-03
      rms-error non spherical contribution for atom  12 :v+ + v- =  1.2603D-02
      rms-error for atom 13 :v+ + v- =  3.0612D-03
      rms-error non spherical contribution for atom  13 :v+ + v- =  1.2601D-02
      ITERATION  20 average rms-error : v+ + v- =  1.2960D-02
10.11.2023 12:16:25:  <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:25:  >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>>
 cutting pot. ispin           1 iatom           1 ilm           2 rms   1.7448392482543314E-015
 cutting pot. ispin           1 iatom           1 ilm           3 rms   1.2115511136350000E-015
 cutting pot. ispin           1 iatom           1 ilm           4 rms   3.2535096101828352E-016
 cutting pot. ispin           1 iatom           1 ilm           5 rms   1.7220809955157469E-016
 cutting pot. ispin           1 iatom           1 ilm           6 rms   5.4520028118746716E-017
 cutting pot. ispin           1 iatom           1 ilm           7 rms   1.0593420688499394E-007
 cutting pot. ispin           1 iatom           1 ilm           8 rms   1.6629098302259612E-016
 cutting pot. ispin           1 iatom           1 ilm           9 rms   3.9505385005329552E-015
 cutting pot. ispin           1 iatom           1 ilm          10 rms   1.6241246800526991E-016
 cutting pot. ispin           1 iatom           1 ilm          11 rms   2.0858450937455245E-018
 cutting pot. ispin           1 iatom           1 ilm          12 rms   1.3261671401383729E-016
 cutting pot. ispin           1 iatom           1 ilm          13 rms   1.3537108942309076E-016
 cutting pot. ispin           1 iatom           1 ilm          14 rms   2.6995503653206641E-017
 cutting pot. ispin           1 iatom           1 ilm          15 rms   1.2130138559306969E-016
 cutting pot. ispin           1 iatom           1 ilm          16 rms   4.2874449662649600E-017
 cutting pot. ispin           1 iatom           1 ilm          17 rms   1.0244227595651931E-018
 cutting pot. ispin           1 iatom           1 ilm          18 rms   1.2211786822265158E-017
 cutting pot. ispin           1 iatom           1 ilm          19 rms   1.8604683050813833E-017
 cutting pot. ispin           1 iatom           1 ilm          20 rms   2.8268433810346265E-018
 cutting pot. ispin           1 iatom           1 ilm          22 rms   6.5587088150816722E-018
 cutting pot. ispin           1 iatom           1 ilm          23 rms   2.3704843696226861E-015
 cutting pot. ispin           1 iatom           1 ilm          24 rms   1.6857844331738589E-017
 cutting pot. ispin           1 iatom           2 ilm           3 rms   6.0744350125581935E-016
 cutting pot. ispin           1 iatom           2 ilm           5 rms   3.5118372315743023E-004
 cutting pot. ispin           1 iatom           2 ilm           6 rms   3.9735529918263623E-017
 cutting pot. ispin           1 iatom           2 ilm           7 rms   6.2192279507570212E-004
 cutting pot. ispin           1 iatom           2 ilm           8 rms   2.0732483156304814E-016
 cutting pot. ispin           1 iatom           2 ilm           9 rms   7.8693228072592470E-017
 cutting pot. ispin           1 iatom           2 ilm          10 rms   3.1946983462619543E-004
 cutting pot. ispin           1 iatom           2 ilm          11 rms   7.1415809533287107E-018
 cutting pot. ispin           1 iatom           2 ilm          12 rms   3.6360424980017654E-004
 cutting pot. ispin           1 iatom           2 ilm          13 rms   6.5876221115619344E-017
 cutting pot. ispin           1 iatom           2 ilm          14 rms   3.6360424979999916E-004
 cutting pot. ispin           1 iatom           2 ilm          15 rms   7.2880524943346578E-017
 cutting pot. ispin           1 iatom           2 ilm          16 rms   3.1946983462668061E-004
 cutting pot. ispin           1 iatom           2 ilm          17 rms   6.7425385003160922E-016
 cutting pot. ispin           1 iatom           2 ilm          18 rms   5.2239213081671970E-018
 cutting pot. ispin           1 iatom           2 ilm          19 rms   1.5412005941707228E-004
 cutting pot. ispin           1 iatom           2 ilm          20 rms   2.8190560140686265E-018
 cutting pot. ispin           1 iatom           2 ilm          22 rms   7.5934291153731905E-018
 cutting pot. ispin           1 iatom           2 ilm          23 rms   5.5701224409003713E-017
 cutting pot. ispin           1 iatom           2 ilm          24 rms   2.0037904024066169E-017
 cutting pot. ispin           1 iatom           3 ilm           2 rms   8.0381095593705677E-016
 cutting pot. ispin           1 iatom           3 ilm           5 rms   2.1455882907549017E-016
 cutting pot. ispin           1 iatom           3 ilm           6 rms   9.8216311975600628E-017
 cutting pot. ispin           1 iatom           3 ilm           7 rms   3.1098665577140443E-004
 cutting pot. ispin           1 iatom           3 ilm           8 rms   3.5111853811114699E-004
 cutting pot. ispin           1 iatom           3 ilm           9 rms   5.3857319441468041E-004
 cutting pot. ispin           1 iatom           3 ilm          10 rms   7.6513486846354437E-017
 cutting pot. ispin           1 iatom           3 ilm          11 rms   1.5501899895646813E-017
 cutting pot. ispin           1 iatom           3 ilm          12 rms   5.3757545974718361E-017
 cutting pot. ispin           1 iatom           3 ilm          13 rms   3.7618711872093618E-004
 cutting pot. ispin           1 iatom           3 ilm          14 rms   2.9970275134699026E-004
 cutting pot. ispin           1 iatom           3 ilm          15 rms   3.0427523907133029E-004
 cutting pot. ispin           1 iatom           3 ilm          16 rms   3.7999873734354689E-004
 cutting pot. ispin           1 iatom           3 ilm          17 rms   3.3357316228974084E-018
 cutting pot. ispin           1 iatom           3 ilm          18 rms   1.1600834486343728E-017
 cutting pot. ispin           1 iatom           3 ilm          19 rms   2.2692029368080966E-017
 cutting pot. ispin           1 iatom           3 ilm          20 rms   5.0988416349701064E-018
 cutting pot. ispin           1 iatom           3 ilm          22 rms   5.4491462256809332E-005
 cutting pot. ispin           1 iatom           3 ilm          23 rms   1.4931116286053030E-004
 cutting pot. ispin           1 iatom           3 ilm          24 rms   1.4419037803454734E-004
 cutting pot. ispin           1 iatom           4 ilm           4 rms   4.6239909010047755E-017
 cutting pot. ispin           1 iatom           4 ilm           5 rms   1.9743162227099587E-017
 cutting pot. ispin           1 iatom           4 ilm           6 rms   3.5111853806918717E-004
 cutting pot. ispin           1 iatom           4 ilm           7 rms   3.1098665577145186E-004
 cutting pot. ispin           1 iatom           4 ilm           8 rms   7.1609292400733329E-017
 cutting pot. ispin           1 iatom           4 ilm           9 rms   5.3857319441458814E-004
 cutting pot. ispin           1 iatom           4 ilm          10 rms   3.7999873734352829E-004
 cutting pot. ispin           1 iatom           4 ilm          11 rms   3.4867412453131952E-018
 cutting pot. ispin           1 iatom           4 ilm          12 rms   2.9970275134695899E-004
 cutting pot. ispin           1 iatom           4 ilm          13 rms   3.7618711872075658E-004
 cutting pot. ispin           1 iatom           4 ilm          14 rms   1.4670589873100197E-017
 cutting pot. ispin           1 iatom           4 ilm          15 rms   3.0427523907176657E-004
 cutting pot. ispin           1 iatom           4 ilm          16 rms   8.0655880592224884E-018
 cutting pot. ispin           1 iatom           4 ilm          17 rms   1.8918690502463124E-018
 cutting pot. ispin           1 iatom           4 ilm          18 rms   1.4419037803413122E-004
 cutting pot. ispin           1 iatom           4 ilm          19 rms   3.9713077532800462E-018
 cutting pot. ispin           1 iatom           4 ilm          20 rms   5.4491462265760518E-005
 cutting pot. ispin           1 iatom           4 ilm          22 rms   2.9723431448149814E-018
 cutting pot. ispin           1 iatom           4 ilm          23 rms   1.4931116286051160E-004
 cutting pot. ispin           1 iatom           4 ilm          24 rms   9.3910994760653318E-018
 cutting pot. ispin           1 iatom           5 ilm           2 rms   7.9911851393156080E-016
 cutting pot. ispin           1 iatom           5 ilm           5 rms   2.7519058366543429E-016
 cutting pot. ispin           1 iatom           5 ilm           6 rms   9.1327236851002384E-017
 cutting pot. ispin           1 iatom           5 ilm           7 rms   3.1098665577172790E-004
 cutting pot. ispin           1 iatom           5 ilm           8 rms   3.5111853811119371E-004
 cutting pot. ispin           1 iatom           5 ilm           9 rms   5.3857319441467444E-004
 cutting pot. ispin           1 iatom           5 ilm          10 rms   8.8583051826812463E-017
 cutting pot. ispin           1 iatom           5 ilm          11 rms   9.1710205811806311E-018
 cutting pot. ispin           1 iatom           5 ilm          12 rms   5.9466961873619913E-017
 cutting pot. ispin           1 iatom           5 ilm          13 rms   3.7618711872087769E-004
 cutting pot. ispin           1 iatom           5 ilm          14 rms   2.9970275134710205E-004
 cutting pot. ispin           1 iatom           5 ilm          15 rms   3.0427523907132367E-004
 cutting pot. ispin           1 iatom           5 ilm          16 rms   3.7999873734365070E-004
 cutting pot. ispin           1 iatom           5 ilm          17 rms   2.7308960140823118E-018
 cutting pot. ispin           1 iatom           5 ilm          18 rms   9.6979623262987645E-018
 cutting pot. ispin           1 iatom           5 ilm          19 rms   2.9331734850533861E-017
 cutting pot. ispin           1 iatom           5 ilm          20 rms   3.7956021655927468E-018
 cutting pot. ispin           1 iatom           5 ilm          22 rms   5.4491462256808234E-005
 cutting pot. ispin           1 iatom           5 ilm          23 rms   1.4931116286052965E-004
 cutting pot. ispin           1 iatom           5 ilm          24 rms   1.4419037803455086E-004
 cutting pot. ispin           1 iatom           6 ilm           3 rms   7.1482233162055284E-016
 cutting pot. ispin           1 iatom           6 ilm           5 rms   3.5118372315749968E-004
 cutting pot. ispin           1 iatom           6 ilm           6 rms   5.5287879532607354E-018
 cutting pot. ispin           1 iatom           6 ilm           7 rms   6.2192279507583645E-004
 cutting pot. ispin           1 iatom           6 ilm           8 rms   2.5350920622366703E-016
 cutting pot. ispin           1 iatom           6 ilm           9 rms   3.1115858893289663E-016
 cutting pot. ispin           1 iatom           6 ilm          10 rms   3.1946983462611335E-004
 cutting pot. ispin           1 iatom           6 ilm          11 rms   3.8126973662452441E-018
 cutting pot. ispin           1 iatom           6 ilm          12 rms   3.6360424980016543E-004
 cutting pot. ispin           1 iatom           6 ilm          13 rms   8.2671265868917507E-017
 cutting pot. ispin           1 iatom           6 ilm          14 rms   3.6360424980011230E-004
 cutting pot. ispin           1 iatom           6 ilm          15 rms   5.4388928807499322E-017
 cutting pot. ispin           1 iatom           6 ilm          16 rms   3.1946983462682351E-004
 cutting pot. ispin           1 iatom           6 ilm          17 rms   6.7768446281727935E-016
 cutting pot. ispin           1 iatom           6 ilm          18 rms   3.9504182063365475E-018
 cutting pot. ispin           1 iatom           6 ilm          19 rms   1.5412005941707808E-004
 cutting pot. ispin           1 iatom           6 ilm          20 rms   3.5567652723795246E-018
 cutting pot. ispin           1 iatom           6 ilm          22 rms   1.0055623802957443E-017
 cutting pot. ispin           1 iatom           6 ilm          23 rms   8.6738742317776025E-017
 cutting pot. ispin           1 iatom           6 ilm          24 rms   2.6157524294828234E-017
 cutting pot. ispin           1 iatom           7 ilm           4 rms   1.6171891661326471E-017
 cutting pot. ispin           1 iatom           7 ilm           5 rms   3.7388462556277678E-017
 cutting pot. ispin           1 iatom           7 ilm           6 rms   3.5111853806922577E-004
 cutting pot. ispin           1 iatom           7 ilm           7 rms   3.1098665577167949E-004
 cutting pot. ispin           1 iatom           7 ilm           8 rms   7.9367521100318498E-017
 cutting pot. ispin           1 iatom           7 ilm           9 rms   5.3857319441452331E-004
 cutting pot. ispin           1 iatom           7 ilm          10 rms   3.7999873734356304E-004
 cutting pot. ispin           1 iatom           7 ilm          11 rms   7.0186587109471119E-018
 cutting pot. ispin           1 iatom           7 ilm          12 rms   2.9970275134702729E-004
 cutting pot. ispin           1 iatom           7 ilm          13 rms   3.7618711872068681E-004
 cutting pot. ispin           1 iatom           7 ilm          14 rms   5.4850969288374325E-017
 cutting pot. ispin           1 iatom           7 ilm          15 rms   3.0427523907177188E-004
 cutting pot. ispin           1 iatom           7 ilm          16 rms   1.3990408511956720E-017
 cutting pot. ispin           1 iatom           7 ilm          17 rms   2.4705403835088319E-018
 cutting pot. ispin           1 iatom           7 ilm          18 rms   1.4419037803413331E-004
 cutting pot. ispin           1 iatom           7 ilm          19 rms   6.9718410152374479E-018
 cutting pot. ispin           1 iatom           7 ilm          20 rms   5.4491462265760600E-005
 cutting pot. ispin           1 iatom           7 ilm          22 rms   4.0958997783886038E-018
 cutting pot. ispin           1 iatom           7 ilm          23 rms   1.4931116286049490E-004
 cutting pot. ispin           1 iatom           7 ilm          24 rms   9.8337876355975182E-018
 cutting pot. ispin           1 iatom           8 ilm           4 rms   2.2998272408832646E-016
 cutting pot. ispin           1 iatom           8 ilm           5 rms   3.6122625758094607E-017
 cutting pot. ispin           1 iatom           8 ilm           6 rms   3.5111853806923308E-004
 cutting pot. ispin           1 iatom           8 ilm           7 rms   3.1098665577122570E-004
 cutting pot. ispin           1 iatom           8 ilm           8 rms   1.1537882174363595E-016
 cutting pot. ispin           1 iatom           8 ilm           9 rms   5.3857319441488630E-004
 cutting pot. ispin           1 iatom           8 ilm          10 rms   3.7999873734350064E-004
 cutting pot. ispin           1 iatom           8 ilm          11 rms   2.6056078559947939E-018
 cutting pot. ispin           1 iatom           8 ilm          12 rms   2.9970275134690667E-004
 cutting pot. ispin           1 iatom           8 ilm          13 rms   3.7618711872082521E-004
 cutting pot. ispin           1 iatom           8 ilm          14 rms   3.2189933555039250E-017
 cutting pot. ispin           1 iatom           8 ilm          15 rms   3.0427523907185710E-004
 cutting pot. ispin           1 iatom           8 ilm          16 rms   2.7505503160454665E-017
 cutting pot. ispin           1 iatom           8 ilm          17 rms   4.1881377079153174E-018
 cutting pot. ispin           1 iatom           8 ilm          18 rms   1.4419037803413258E-004
 cutting pot. ispin           1 iatom           8 ilm          19 rms   8.7417528816028009E-018
 cutting pot. ispin           1 iatom           8 ilm          20 rms   5.4491462265764090E-005
 cutting pot. ispin           1 iatom           8 ilm          22 rms   5.3507902164623950E-018
 cutting pot. ispin           1 iatom           8 ilm          23 rms   1.4931116286058830E-004
 cutting pot. ispin           1 iatom           8 ilm          24 rms   1.1714189121363436E-017
 cutting pot. ispin           1 iatom           9 ilm           3 rms   8.8512692499425345E-016
 cutting pot. ispin           1 iatom           9 ilm           5 rms   3.5118372315744867E-004
 cutting pot. ispin           1 iatom           9 ilm           6 rms   1.1310070947107350E-016
 cutting pot. ispin           1 iatom           9 ilm           7 rms   6.2192279507571437E-004
 cutting pot. ispin           1 iatom           9 ilm           8 rms   1.9006787009838408E-016
 cutting pot. ispin           1 iatom           9 ilm           9 rms   9.1714978075683566E-017
 cutting pot. ispin           1 iatom           9 ilm          10 rms   3.1946983462623256E-004
 cutting pot. ispin           1 iatom           9 ilm          11 rms   1.2461285540268157E-017
 cutting pot. ispin           1 iatom           9 ilm          12 rms   3.6360424980019459E-004
 cutting pot. ispin           1 iatom           9 ilm          13 rms   9.6961602060266002E-017
 cutting pot. ispin           1 iatom           9 ilm          14 rms   3.6360424979999916E-004
 cutting pot. ispin           1 iatom           9 ilm          15 rms   4.7709851005976996E-017
 cutting pot. ispin           1 iatom           9 ilm          16 rms   3.1946983462670880E-004
 cutting pot. ispin           1 iatom           9 ilm          17 rms   6.7352139201105375E-016
 cutting pot. ispin           1 iatom           9 ilm          18 rms   1.4057129313582387E-017
 cutting pot. ispin           1 iatom           9 ilm          19 rms   1.5412005941707496E-004
 cutting pot. ispin           1 iatom           9 ilm          20 rms   5.5905458921235881E-018
 cutting pot. ispin           1 iatom           9 ilm          22 rms   7.4079095255992587E-018
 cutting pot. ispin           1 iatom           9 ilm          23 rms   4.5320660378986973E-017
 cutting pot. ispin           1 iatom           9 ilm          24 rms   1.8397269773697693E-017
 cutting pot. ispin           1 iatom          10 ilm           2 rms   1.1095324046082817E-015
 cutting pot. ispin           1 iatom          10 ilm           5 rms   1.8482558605001742E-016
 cutting pot. ispin           1 iatom          10 ilm           6 rms   4.0064914473701203E-016
 cutting pot. ispin           1 iatom          10 ilm           7 rms   3.1098665577133087E-004
 cutting pot. ispin           1 iatom          10 ilm           8 rms   3.5111853811114151E-004
 cutting pot. ispin           1 iatom          10 ilm           9 rms   5.3857319441475977E-004
 cutting pot. ispin           1 iatom          10 ilm          10 rms   8.7717686311029332E-017
 cutting pot. ispin           1 iatom          10 ilm          11 rms   1.1741586842351172E-017
 cutting pot. ispin           1 iatom          10 ilm          12 rms   8.8516138564119977E-017
 cutting pot. ispin           1 iatom          10 ilm          13 rms   3.7618711872094117E-004
 cutting pot. ispin           1 iatom          10 ilm          14 rms   2.9970275134698978E-004
 cutting pot. ispin           1 iatom          10 ilm          15 rms   3.0427523907133040E-004
 cutting pot. ispin           1 iatom          10 ilm          16 rms   3.7999873734353984E-004
 cutting pot. ispin           1 iatom          10 ilm          17 rms   1.4201823338040200E-018
 cutting pot. ispin           1 iatom          10 ilm          18 rms   4.1144236118035801E-017
 cutting pot. ispin           1 iatom          10 ilm          19 rms   1.8886038573283422E-017
 cutting pot. ispin           1 iatom          10 ilm          20 rms   1.4784007299704222E-017
 cutting pot. ispin           1 iatom          10 ilm          22 rms   5.4491462256808681E-005
 cutting pot. ispin           1 iatom          10 ilm          23 rms   1.4931116286055030E-004
 cutting pot. ispin           1 iatom          10 ilm          24 rms   1.4419037803454609E-004
 cutting pot. ispin           1 iatom          11 ilm           4 rms   5.3133464360072913E-016
 cutting pot. ispin           1 iatom          11 ilm           5 rms   2.7626204069339289E-017
 cutting pot. ispin           1 iatom          11 ilm           6 rms   3.5111853806926436E-004
 cutting pot. ispin           1 iatom          11 ilm           7 rms   3.1098665577147794E-004
 cutting pot. ispin           1 iatom          11 ilm           8 rms   1.1577121850889683E-016
 cutting pot. ispin           1 iatom          11 ilm           9 rms   5.3857319441482092E-004
 cutting pot. ispin           1 iatom          11 ilm          10 rms   3.7999873734352504E-004
 cutting pot. ispin           1 iatom          11 ilm          11 rms   3.0561449143750639E-018
 cutting pot. ispin           1 iatom          11 ilm          12 rms   2.9970275134695161E-004
 cutting pot. ispin           1 iatom          11 ilm          13 rms   3.7618711872077225E-004
 cutting pot. ispin           1 iatom          11 ilm          14 rms   4.5143562336736858E-017
 cutting pot. ispin           1 iatom          11 ilm          15 rms   3.0427523907187315E-004
 cutting pot. ispin           1 iatom          11 ilm          16 rms   6.1141212237907285E-017
 cutting pot. ispin           1 iatom          11 ilm          17 rms   1.3162204428127137E-018
 cutting pot. ispin           1 iatom          11 ilm          18 rms   1.4419037803413613E-004
 cutting pot. ispin           1 iatom          11 ilm          19 rms   5.0807411165917408E-018
 cutting pot. ispin           1 iatom          11 ilm          20 rms   5.4491462265763974E-005
 cutting pot. ispin           1 iatom          11 ilm          22 rms   4.3326830838906617E-018
 cutting pot. ispin           1 iatom          11 ilm          23 rms   1.4931116286057201E-004
 cutting pot. ispin           1 iatom          11 ilm          24 rms   1.1396819011694320E-017
 cutting pot. ispin           1 iatom          12 ilm           2 rms   1.0806847884405462E-015
 cutting pot. ispin           1 iatom          12 ilm           5 rms   2.4214577491719886E-016
 cutting pot. ispin           1 iatom          12 ilm           6 rms   2.8581152499924124E-016
 cutting pot. ispin           1 iatom          12 ilm           7 rms   3.1098665577164865E-004
 cutting pot. ispin           1 iatom          12 ilm           8 rms   3.5111853811119447E-004
 cutting pot. ispin           1 iatom          12 ilm           9 rms   5.3857319441472692E-004
 cutting pot. ispin           1 iatom          12 ilm          10 rms   9.8535643676107266E-017
 cutting pot. ispin           1 iatom          12 ilm          11 rms   6.0173965264971493E-018
 cutting pot. ispin           1 iatom          12 ilm          12 rms   7.5932552779965211E-017
 cutting pot. ispin           1 iatom          12 ilm          13 rms   3.7618711872086853E-004
 cutting pot. ispin           1 iatom          12 ilm          14 rms   2.9970275134708454E-004
 cutting pot. ispin           1 iatom          12 ilm          15 rms   3.0427523907133061E-004
 cutting pot. ispin           1 iatom          12 ilm          16 rms   3.7999873734363986E-004
 cutting pot. ispin           1 iatom          12 ilm          17 rms   1.0746456508801650E-018
 cutting pot. ispin           1 iatom          12 ilm          18 rms   2.7887106766810647E-017
 cutting pot. ispin           1 iatom          12 ilm          19 rms   2.6588706370517497E-017
 cutting pot. ispin           1 iatom          12 ilm          20 rms   1.1099740805956908E-017
 cutting pot. ispin           1 iatom          12 ilm          22 rms   5.4491462256806045E-005
 cutting pot. ispin           1 iatom          12 ilm          23 rms   1.4931116286054125E-004
 cutting pot. ispin           1 iatom          12 ilm          24 rms   1.4419037803455037E-004
 cutting pot. ispin           1 iatom          13 ilm           3 rms   8.5337459143850074E-016
 cutting pot. ispin           1 iatom          13 ilm           5 rms   3.5118372315750645E-004
 cutting pot. ispin           1 iatom          13 ilm           6 rms   1.1346226855015070E-016
 cutting pot. ispin           1 iatom          13 ilm           7 rms   6.2192279507589923E-004
 cutting pot. ispin           1 iatom          13 ilm           8 rms   2.2287474773785211E-016
 cutting pot. ispin           1 iatom          13 ilm           9 rms   2.5689308085417396E-016
 cutting pot. ispin           1 iatom          13 ilm          10 rms   3.1946983462611433E-004
 cutting pot. ispin           1 iatom          13 ilm          11 rms   5.6007026480962144E-018
 cutting pot. ispin           1 iatom          13 ilm          12 rms   3.6360424980017340E-004
 cutting pot. ispin           1 iatom          13 ilm          13 rms   9.7757171997010110E-017
 cutting pot. ispin           1 iatom          13 ilm          14 rms   3.6360424980011246E-004
 cutting pot. ispin           1 iatom          13 ilm          15 rms   4.4724584845825890E-017
 cutting pot. ispin           1 iatom          13 ilm          16 rms   3.1946983462681402E-004
 cutting pot. ispin           1 iatom          13 ilm          17 rms   6.7698249232090102E-016
 cutting pot. ispin           1 iatom          13 ilm          18 rms   1.7774182822632360E-017
 cutting pot. ispin           1 iatom          13 ilm          19 rms   1.5412005941707905E-004
 cutting pot. ispin           1 iatom          13 ilm          20 rms   4.1874636964089885E-018
 cutting pot. ispin           1 iatom          13 ilm          22 rms   8.9293849331935201E-018
 cutting pot. ispin           1 iatom          13 ilm          23 rms   6.7876402409341985E-017
 cutting pot. ispin           1 iatom          13 ilm          24 rms   2.2548640832174252E-017
10.11.2023 12:16:25:  <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:25:  >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:25:  <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:25:  >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>>
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.67941694 p =  -428.78939431

       valence  contribution :  s =    -0.29155099 p =    -0.20823940
                                d =    -1.85383577
                                ns      0.00106941
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.82136800
                                   band energy per atom :   -2.3525567490

     coulomb  contribution :   0   1423.49352854  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00000075
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.49352779

     ex.-cor. contribution :   0   -130.09447274  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00169422
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09277852

     eff. pot. contribution     :  -2704.04571957
     total double counting contribution                 :  -1410.64497030

   Total contribution of atom  1 = -3309.46633831
   Total energies atom   2
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64512265 p =  -428.71986125

       valence  contribution :  s =    -0.27753898 p =    -0.19108739
                                d =    -1.79496217
                                ns      0.00121915
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62735330
                                   band energy per atom :   -2.2623693940

     coulomb  contribution :   0   1422.78385192  1     -0.00010352
                               2      0.00000397  3     -0.00000120
                               4      0.00000080
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.78375198

     ex.-cor. contribution :   0   -130.05742351  1     -0.00007205
                               2     -0.00000551  3     -0.00000079
                               4      0.00179559
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05570626

     eff. pot. contribution     :  -2703.51610364
     total double counting contribution                 :  -1410.78805793

   Total contribution of atom  2 = -3309.41541123
   Total energies atom   3
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64513145 p =  -428.71987942

       valence  contribution :  s =    -0.27753434 p =    -0.19109017
                                d =    -1.79497493
                                ns      0.00121903
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62739127
                                   band energy per atom :   -2.2623804001

     coulomb  contribution :   0   1422.78364495  1     -0.00010350
                               2      0.00000397  3     -0.00000120
                               4      0.00000081
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.78354503

     ex.-cor. contribution :   0   -130.05741553  1     -0.00007201
                               2     -0.00000550  3     -0.00000079
                               4      0.00179540
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05569843

     eff. pot. contribution     :  -2703.51585125
     total double counting contribution                 :  -1410.78800465

   Total contribution of atom  3 = -3309.41539592
   Total energies atom   4
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64513145 p =  -428.71987942

       valence  contribution :  s =    -0.27753434 p =    -0.19109017
                                d =    -1.79497493
                                ns      0.00121903
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62739127
                                   band energy per atom :   -2.2623804001

     coulomb  contribution :   0   1422.78364495  1     -0.00010350
                               2      0.00000397  3     -0.00000120
                               4      0.00000081
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.78354503

     ex.-cor. contribution :   0   -130.05741553  1     -0.00007201
                               2     -0.00000550  3     -0.00000079
                               4      0.00179540
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05569843

     eff. pot. contribution     :  -2703.51585125
     total double counting contribution                 :  -1410.78800465

   Total contribution of atom  4 = -3309.41539592
   Total energies atom   5
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64513145 p =  -428.71987942

       valence  contribution :  s =    -0.27753434 p =    -0.19109017
                                d =    -1.79497493
                                ns      0.00121903
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62739127
                                   band energy per atom :   -2.2623804001

     coulomb  contribution :   0   1422.78364495  1     -0.00010350
                               2      0.00000397  3     -0.00000120
                               4      0.00000081
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.78354503

     ex.-cor. contribution :   0   -130.05741553  1     -0.00007201
                               2     -0.00000550  3     -0.00000079
                               4      0.00179540
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05569843

     eff. pot. contribution     :  -2703.51585125
     total double counting contribution                 :  -1410.78800465

   Total contribution of atom  5 = -3309.41539592
   Total energies atom   6
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64512265 p =  -428.71986125

       valence  contribution :  s =    -0.27753898 p =    -0.19108739
                                d =    -1.79496217
                                ns      0.00121915
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62735330
                                   band energy per atom :   -2.2623693940

     coulomb  contribution :   0   1422.78385192  1     -0.00010352
                               2      0.00000397  3     -0.00000120
                               4      0.00000080
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.78375198

     ex.-cor. contribution :   0   -130.05742351  1     -0.00007205
                               2     -0.00000551  3     -0.00000079
                               4      0.00179559
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05570626

     eff. pot. contribution     :  -2703.51610364
     total double counting contribution                 :  -1410.78805793

   Total contribution of atom  6 = -3309.41541123
   Total energies atom   7
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64513145 p =  -428.71987942

       valence  contribution :  s =    -0.27753434 p =    -0.19109017
                                d =    -1.79497493
                                ns      0.00121903
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62739127
                                   band energy per atom :   -2.2623804001

     coulomb  contribution :   0   1422.78364495  1     -0.00010350
                               2      0.00000397  3     -0.00000120
                               4      0.00000081
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.78354503

     ex.-cor. contribution :   0   -130.05741553  1     -0.00007201
                               2     -0.00000550  3     -0.00000079
                               4      0.00179540
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05569843

     eff. pot. contribution     :  -2703.51585125
     total double counting contribution                 :  -1410.78800465

   Total contribution of atom  7 = -3309.41539592
   Total energies atom   8
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64513145 p =  -428.71987942

       valence  contribution :  s =    -0.27753434 p =    -0.19109017
                                d =    -1.79497493
                                ns      0.00121903
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62739127
                                   band energy per atom :   -2.2623804001

     coulomb  contribution :   0   1422.78364495  1     -0.00010350
                               2      0.00000397  3     -0.00000120
                               4      0.00000081
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.78354503

     ex.-cor. contribution :   0   -130.05741553  1     -0.00007201
                               2     -0.00000550  3     -0.00000079
                               4      0.00179540
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05569843

     eff. pot. contribution     :  -2703.51585125
     total double counting contribution                 :  -1410.78800465

   Total contribution of atom  8 = -3309.41539592
   Total energies atom   9
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64512265 p =  -428.71986125

       valence  contribution :  s =    -0.27753898 p =    -0.19108739
                                d =    -1.79496217
                                ns      0.00121915
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62735330
                                   band energy per atom :   -2.2623693940

     coulomb  contribution :   0   1422.78385192  1     -0.00010352
                               2      0.00000397  3     -0.00000120
                               4      0.00000080
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.78375198

     ex.-cor. contribution :   0   -130.05742351  1     -0.00007205
                               2     -0.00000551  3     -0.00000079
                               4      0.00179559
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05570626

     eff. pot. contribution     :  -2703.51610364
     total double counting contribution                 :  -1410.78805793

   Total contribution of atom  9 = -3309.41541123
   Total energies atom  10
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64513145 p =  -428.71987942

       valence  contribution :  s =    -0.27753434 p =    -0.19109017
                                d =    -1.79497493
                                ns      0.00121903
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62739127
                                   band energy per atom :   -2.2623804001

     coulomb  contribution :   0   1422.78364495  1     -0.00010350
                               2      0.00000397  3     -0.00000120
                               4      0.00000081
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.78354503

     ex.-cor. contribution :   0   -130.05741553  1     -0.00007201
                               2     -0.00000550  3     -0.00000079
                               4      0.00179540
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05569843

     eff. pot. contribution     :  -2703.51585125
     total double counting contribution                 :  -1410.78800465

   Total contribution of atom 10 = -3309.41539592
   Total energies atom  11
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64513145 p =  -428.71987942

       valence  contribution :  s =    -0.27753434 p =    -0.19109017
                                d =    -1.79497493
                                ns      0.00121903
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62739127
                                   band energy per atom :   -2.2623804001

     coulomb  contribution :   0   1422.78364495  1     -0.00010350
                               2      0.00000397  3     -0.00000120
                               4      0.00000081
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.78354503

     ex.-cor. contribution :   0   -130.05741553  1     -0.00007201
                               2     -0.00000550  3     -0.00000079
                               4      0.00179540
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05569843

     eff. pot. contribution     :  -2703.51585125
     total double counting contribution                 :  -1410.78800465

   Total contribution of atom 11 = -3309.41539592
   Total energies atom  12
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64513145 p =  -428.71987942

       valence  contribution :  s =    -0.27753434 p =    -0.19109017
                                d =    -1.79497493
                                ns      0.00121903
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62739127
                                   band energy per atom :   -2.2623804001

     coulomb  contribution :   0   1422.78364495  1     -0.00010350
                               2      0.00000397  3     -0.00000120
                               4      0.00000081
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.78354503

     ex.-cor. contribution :   0   -130.05741553  1     -0.00007201
                               2     -0.00000550  3     -0.00000079
                               4      0.00179540
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05569843

     eff. pot. contribution     :  -2703.51585125
     total double counting contribution                 :  -1410.78800465

   Total contribution of atom 12 = -3309.41539592
   Total energies atom  13
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1467.64512265 p =  -428.71986125

       valence  contribution :  s =    -0.27753898 p =    -0.19108739
                                d =    -1.79496217
                                ns      0.00121915
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1898.62735330
                                   band energy per atom :   -2.2623693940

     coulomb  contribution :   0   1422.78385192  1     -0.00010352
                               2      0.00000397  3     -0.00000120
                               4      0.00000080
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.78375198

     ex.-cor. contribution :   0   -130.05742351  1     -0.00007205
                               2     -0.00000551  3     -0.00000079
                               4      0.00179559
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.05570626

     eff. pot. contribution     :  -2703.51610364
     total double counting contribution                 :  -1410.78805793

   Total contribution of atom 13 = -3309.41541123
                                   sum of band energies :  -29.5010775254
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :   -43022.45115059
                                eV  :  -585354.86586467
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10.11.2023 12:16:25:  <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<<
10.11.2023 12:16:25:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:25:  >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>>
10.11.2023 12:16:25:  >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
